diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml index a2d1eaf..66262c5 100644 --- a/.github/workflows/release.yml +++ b/.github/workflows/release.yml @@ -46,7 +46,7 @@ jobs: - name: Checkout uses: actions/checkout@v5 with: - fetch-depth: 0 # 260625Cl assembly_version 用に GITHUB_SHA の commit 時刻を git log で引くため全履歴が要る + fetch-depth: 2 # 260625Cl GITHUB_SHA(=HEAD) の commit 時刻取得には浅い clone で足りる (CSManager 横展開: 重い履歴で fetch-depth:0 が prepare 5min timeout した教訓。旧: fetch-depth:0) - name: Parse version and check if release needed id: version @@ -516,7 +516,9 @@ jobs: } # 原子的: tag 未存在時に --target のコミットへ lightweight tag を作成し release と一括で作る (orphan tag を防ぐ) + # 260625Cl -R 必須: release job は checkout しない (artifact DL のみ) ため、-R が無いと gh が repo を特定できず "fatal: not a git repository" で失敗する (CSManager 本番で実証) gh release create $tag $assets ` + -R $env:GITHUB_REPOSITORY ` --target $env:GITHUB_SHA ` --title "PDIndexer $tag" ` --notes-file $notesPath diff --git a/Crystallography b/Crystallography index 792fc94..1cbb4e8 160000 --- a/Crystallography +++ b/Crystallography @@ -1 +1 @@ -Subproject commit 792fc9436a42cff0ec4f0b09ca5652cc8c89112f +Subproject commit 1cbb4e8d233d49199679da36a1cdf4932ddb542f diff --git a/Crystallography.Controls b/Crystallography.Controls index a111381..c0a359f 160000 --- a/Crystallography.Controls +++ b/Crystallography.Controls @@ -1 +1 @@ -Subproject commit a1113815e7a7a0803bf7be0dcb9a20a4968dc16a +Subproject commit c0a359f2af9129e2dedb4b23df066137b11bb372 diff --git a/PDIndexer/DataConverter/EDXControl.de.resx b/PDIndexer/DataConverter/EDXControl.de.resx new file mode 100644 index 0000000..ddff3ff --- /dev/null +++ b/PDIndexer/DataConverter/EDXControl.de.resx @@ -0,0 +1,78 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Diesen EDX-Detektor aktivieren; die +Beschriftung zeigt die Detektornummer. + + + Konstantes Glied a0 (eV-Offset) der Energiekalibrierung +E = a0 + a1*n + a2*n^2 (n = Kanalnummer). + + + Lineares Verstärkungsglied a1 (eV pro +Kanal) der Energiekalibrierung. + + + Quadratisches (Nichtlinearitäts-)Glied a2 (eV pro +Kanal^2) der Energiekalibrierung. + + diff --git a/PDIndexer/DataConverter/EDXControl.es.resx b/PDIndexer/DataConverter/EDXControl.es.resx new file mode 100644 index 0000000..7f71db5 --- /dev/null +++ b/PDIndexer/DataConverter/EDXControl.es.resx @@ -0,0 +1,78 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Activar este detector EDX; su +etiqueta muestra el número de detector. + + + Término constante a0 (desplazamiento en eV) de la calibración de energía +E = a0 + a1*n + a2*n^2 (n = número de canal). + + + Término lineal de ganancia a1 (eV por +canal) de la calibración de energía. + + + Término cuadrático (no linealidad) a2 (eV por +canal^2) de la calibración de energía. + + diff --git a/PDIndexer/DataConverter/EDXControl.fr.resx b/PDIndexer/DataConverter/EDXControl.fr.resx new file mode 100644 index 0000000..43b4ce0 --- /dev/null +++ b/PDIndexer/DataConverter/EDXControl.fr.resx @@ -0,0 +1,78 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Active ce détecteur EDX ; son +étiquette indique le numéro du détecteur. + + + Terme constant a0 (décalage en eV) de l'étalonnage en énergie +E = a0 + a1*n + a2*n^2 (n = numéro de canal). + + + Terme de gain linéaire a1 (eV par +canal) de l'étalonnage en énergie. + + + Terme quadratique (de non-linéarité) a2 (eV par +canal^2) de l'étalonnage en énergie. + + diff --git a/PDIndexer/DataConverter/EDXControl.it.resx b/PDIndexer/DataConverter/EDXControl.it.resx new file mode 100644 index 0000000..42b3062 --- /dev/null +++ b/PDIndexer/DataConverter/EDXControl.it.resx @@ -0,0 +1,78 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Abilita questo rivelatore EDX; +l'etichetta mostra il numero del rivelatore. + + + Termine costante a0 (offset in eV) della calibrazione in energia +E = a0 + a1*n + a2*n^2 (n = numero di canale). + + + Termine lineare di guadagno a1 (eV per +canale) della calibrazione in energia. + + + Termine quadratico (di non linearità) a2 (eV per +canale^2) della calibrazione in energia. + + diff --git a/PDIndexer/DataConverter/EDXControl.ja.resx b/PDIndexer/DataConverter/EDXControl.ja.resx index bd7b0ff..77fb94c 100644 --- a/PDIndexer/DataConverter/EDXControl.ja.resx +++ b/PDIndexer/DataConverter/EDXControl.ja.resx @@ -17,15 +17,6 @@ 2.0 System.Resources.ResXResourceReader, System.Windows.Forms, ... System.Resources.ResXResourceWriter, System.Windows.Forms, ... - this is my long stringthis is a comment - Blue - - [base64 mime encoded serialized .NET Framework object] - - - [base64 mime encoded string representing a byte array form of the .NET Framework object] - This is a comment - There are any number of "resheader" rows that contain simple name/value pairs. diff --git a/PDIndexer/DataConverter/EDXControl.ko.resx b/PDIndexer/DataConverter/EDXControl.ko.resx new file mode 100644 index 0000000..d205e49 --- /dev/null +++ b/PDIndexer/DataConverter/EDXControl.ko.resx @@ -0,0 +1,78 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 이 EDX 검출기를 사용합니다. +레이블은 검출기 번호를 나타냅니다. + + + 에너지 보정식 E = a0 + a1*n + a2*n^2 (n = 채널 번호)의 +상수항 a0 (eV 오프셋)입니다. + + + 에너지 보정식의 1차 게인 항 +a1 (eV/채널)입니다. + + + 에너지 보정식의 2차 (비선형) 항 +a2 (eV/채널^2)입니다. + + diff --git a/PDIndexer/DataConverter/EDXControl.pt.resx b/PDIndexer/DataConverter/EDXControl.pt.resx new file mode 100644 index 0000000..d011b88 --- /dev/null +++ b/PDIndexer/DataConverter/EDXControl.pt.resx @@ -0,0 +1,78 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Ativa este detector EDX; seu +rótulo mostra o número do detector. + + + Termo constante a0 (offset em eV) da calibração de energia +E = a0 + a1*n + a2*n^2 (n = número do canal). + + + Termo de ganho linear a1 (eV por +canal) da calibração de energia. + + + Termo quadrático (não linearidade) a2 (eV por +canal^2) da calibração de energia. + + diff --git a/PDIndexer/DataConverter/EDXControl.ru.resx b/PDIndexer/DataConverter/EDXControl.ru.resx new file mode 100644 index 0000000..d8af7cd --- /dev/null +++ b/PDIndexer/DataConverter/EDXControl.ru.resx @@ -0,0 +1,78 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Включить этот EDX-детектор; его +метка показывает номер детектора. + + + Постоянный член a0 (смещение в eV) энергетической калибровки +E = a0 + a1*n + a2*n^2 (n = номер канала). + + + Линейный член усиления a1 (eV на +канал) энергетической калибровки. + + + Квадратичный член (нелинейность) a2 (eV на +канал^2) энергетической калибровки. + + diff --git a/PDIndexer/DataConverter/EDXControl.zh-Hans.resx b/PDIndexer/DataConverter/EDXControl.zh-Hans.resx new file mode 100644 index 0000000..77fcb28 --- /dev/null +++ b/PDIndexer/DataConverter/EDXControl.zh-Hans.resx @@ -0,0 +1,78 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 启用此 EDX 检测器；其 +标签显示检测器编号。 + + + 能量校准式 E = a0 + a1*n + a2*n^2（n = 通道编号） +的常数项 a0（eV，偏移量）。 + + + 能量校准式的线性增益项 a1 +（eV/通道）。 + + + 能量校准式的二次（非线性）项 a2 +（eV/通道^2）。 + + diff --git a/PDIndexer/DataConverter/EDXControl.zh-Hant.resx b/PDIndexer/DataConverter/EDXControl.zh-Hant.resx new file mode 100644 index 0000000..4d38719 --- /dev/null +++ b/PDIndexer/DataConverter/EDXControl.zh-Hant.resx @@ -0,0 +1,78 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 啟用此 EDX 偵測器；其 +標籤顯示偵測器編號。 + + + 能量校正式 E = a0 + a1*n + a2*n^2（n = 通道編號） +的常數項 a0（eV 偏移量）。 + + + 能量校正式的線性增益項 a1 +（eV/通道）。 + + + 能量校正式的二次（非線性）項 a2 +（eV/通道^2）。 + + diff --git a/PDIndexer/DataConverter/FormDataConverter.de.resx b/PDIndexer/DataConverter/FormDataConverter.de.resx new file mode 100644 index 0000000..3b00784 --- /dev/null +++ b/PDIndexer/DataConverter/FormDataConverter.de.resx @@ -0,0 +1,114 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Niederenergie-Grenzwert + + + E = a₀ + a₁ n + a₂ n² E: Energie in eV, n : Kanalnummer + + + Für SSD-Daten (*.rpf, *.npd, *.xbm, *.nxs) + + + Abbrechen + + + Sek. + + + Diese Option wurde in das Formular 'Profilparameter' verschoben. +Zum Entfernen von Kα2 wählen Sie Kα1 als Röntgenquelle. + + + + Dekonvolution + + + Belichtungszeit (pro Schritt) + + + Datenkonverter + + + Belichtungs- (Mess-)Zeit pro Datenschritt, +in Sekunden. Werte <= 0 werden als 1 behandelt. + + + Schneidet die Niederenergie-Seite des +EDX-Spektrums unterhalb des rechten Schwellenwerts ab. + + + Energie-Schwellenwert (eV), unterhalb dessen das EDX-Spektrum +verworfen wird; aktiviert über das Kontrollkästchen links. + + + Legt den Typ der horizontalen Achse der Daten und die +zugehörigen Quellparameter fest (Wellenlänge/Energie, +2theta, TOF-Länge/-Winkel usw.). + + + Wendet die Einstellungen an und konvertiert die Daten. + + + Bricht die Konvertierung ab. + + diff --git a/PDIndexer/DataConverter/FormDataConverter.es.resx b/PDIndexer/DataConverter/FormDataConverter.es.resx new file mode 100644 index 0000000..da0e077 --- /dev/null +++ b/PDIndexer/DataConverter/FormDataConverter.es.resx @@ -0,0 +1,117 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Corte de baja energía + + + E = a₀ + a₁ n + a₂ n² E: energía en eV, n : número de canal + + + Para datos SSD (*.rpf, *.npd, *.xbm, *.nxs) + + + Aceptar + + + Cancelar + + + s + + + Esta opción se ha movido al formulario 'Parámetros de perfil'. +Si necesita eliminar Kα2, seleccione Kα1 como fuente de rayos X. + + + + Deconvolución + + + Tiempo de exposición (por paso) + + + Conversor de datos + + + Tiempo de exposición (medición) por paso de datos, +en segundos. Los valores <= 0 se tratan como 1. + + + Activa el corte del lado de baja energía del +espectro EDX por debajo del umbral de la derecha. + + + Umbral de energía (eV) por debajo del cual se descarta +el espectro EDX; activado por la casilla de la izquierda. + + + Define el tipo de eje horizontal de los datos y los +parámetros de fuente asociados (longitud de onda/energía, +2theta, longitud/ángulo de TOF, etc.). + + + Aplica los ajustes y convierte los datos. + + + Cancela la conversión. + + diff --git a/PDIndexer/DataConverter/FormDataConverter.fr.resx b/PDIndexer/DataConverter/FormDataConverter.fr.resx new file mode 100644 index 0000000..a25bd4d --- /dev/null +++ b/PDIndexer/DataConverter/FormDataConverter.fr.resx @@ -0,0 +1,114 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Coupure basse énergie + + + E = a₀ + a₁ n + a₂ n² E: énergie en eV, n : numéro de canal + + + Pour les données SSD (*.rpf, *.npd, *.xbm, *.nxs) + + + Annuler + + + s + + + Cette option a été déplacée dans le formulaire « Paramètres de profil ». +Pour supprimer Kα2, sélectionnez Kα1 comme source de rayons X. + + + + Déconvolution + + + Temps d'exposition (par pas) + + + Convertisseur de données + + + Temps d'exposition (de mesure) par pas de données, +en secondes. Les valeurs <= 0 sont traitées comme 1. + + + Active la coupure du côté basse énergie du spectre +EDX sous le seuil indiqué à droite. + + + Seuil d'énergie (eV) sous lequel le spectre EDX +est rejeté ; activé par la case à cocher à gauche. + + + Définit le type d'axe horizontal des données et les +paramètres de source associés (longueur d'onde/énergie, +2theta, longueur/angle TOF, etc.). + + + Applique les réglages et convertit les données. + + + Annule la conversion. + + diff --git a/PDIndexer/DataConverter/FormDataConverter.it.resx b/PDIndexer/DataConverter/FormDataConverter.it.resx new file mode 100644 index 0000000..b7c4779 --- /dev/null +++ b/PDIndexer/DataConverter/FormDataConverter.it.resx @@ -0,0 +1,111 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Taglio a bassa energia + + + E = a₀ + a₁ n + a₂ n² E: energia in eV, n : numero di canale + + + Per dati SSD (*.rpf, *.npd, *.xbm, *.nxs) + + + Annulla + + + Questa opzione è stata spostata nel modulo 'Parametri del profilo'. +Per rimuovere Kα2, selezionare Kα1 come sorgente di raggi X. + + + + Deconvoluzione + + + Tempo di esposizione (per passo) + + + Convertitore di dati + + + Tempo di esposizione (misura) per passo di dati, +in secondi. Valori <= 0 sono trattati come 1. + + + Abilita il taglio del lato a bassa energia dello +spettro EDX sotto la soglia indicata a destra. + + + Soglia di energia (eV) sotto la quale lo spettro EDX +viene scartato; abilitata dalla casella di spunta a sinistra. + + + Imposta il tipo di asse orizzontale dei dati e i +relativi parametri della sorgente (lunghezza d'onda/energia, +2theta, lunghezza/angolo TOF, ecc.). + + + Applica le impostazioni e converte i dati. + + + Annulla la conversione. + + diff --git a/PDIndexer/DataConverter/FormDataConverter.ja.resx b/PDIndexer/DataConverter/FormDataConverter.ja.resx index d6253ef..65f8b5d 100644 --- a/PDIndexer/DataConverter/FormDataConverter.ja.resx +++ b/PDIndexer/DataConverter/FormDataConverter.ja.resx @@ -17,15 +17,6 @@ 2.0 System.Resources.ResXResourceReader, System.Windows.Forms, ... System.Resources.ResXResourceWriter, System.Windows.Forms, ... - this is my long stringthis is a comment - Blue - - [base64 mime encoded serialized .NET Framework object] - - - [base64 mime encoded string representing a byte array form of the .NET Framework object] - This is a comment - There are any number of "resheader" rows that contain simple name/value pairs. @@ -118,158 +109,23 @@ System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 - - 3, 41 - - - 366, 28 - - - 3, 41 - - - 366, 0 - - - 3, 24 - - - 358, 17 - - - 2, 311 - - - 3, 4, 3, 4 - - - 3, 4, 3, 4 - - - 372, 73 - - - Left - - - 143, 0 - - - 1000, 30 - - - 1, 20 - - - 103, 28 - - - Left - - - 0, 0 - - - 143, 28 - - - 2, 433 - - - 372, 252 - - - 210, 4 - - - 75, 30 - - - 293, 4 - - - 75, 30 - - - 2, 685 - - - 372, 38 - - - 128, 24 - - - 22, 17 - 秒 - - 2, 257 - - - 372, 54 - デコンボリューション - - 14, 18 - - - 268, 30 - メイリオ, 9.75pt - - 2, 384 - - - 372, 49 - 露出時間 (/ステップ) - - 56, 21 - - - 3, 4, 3, 4 - - - 1000, 27 - - - 1, 17 - - - 66, 22 - - - 3, 5, 3, 5 - - - 352, 255 - - - 372, 255 - - - 96, 96 - - - 376, 725 - メイリオ, 9.75pt - - 3, 4, 3, 4 - データ 1 ステップあたりの露出（測定）時間を 秒単位で設定します。0 以下は 1 として扱われます。 diff --git a/PDIndexer/DataConverter/FormDataConverter.ko.resx b/PDIndexer/DataConverter/FormDataConverter.ko.resx new file mode 100644 index 0000000..5bef0e2 --- /dev/null +++ b/PDIndexer/DataConverter/FormDataConverter.ko.resx @@ -0,0 +1,117 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 저에너지 차단 + + + E = a₀ + a₁ n + a₂ n² E: 에너지 (eV), n : 채널 번호 + + + SSD 데이터용 (*.rpf, *.npd, *.xbm, *.nxs) + + + 확인 + + + 취소 + + + 초 + + + 이 옵션은 'Profile parameter' 폼으로 이동되었습니다. +Kα2를 제거하려면 X선 소스로 Kα1을 선택하십시오. + + + + 디컨볼루션 + + + 노출 시간 (스텝당) + + + 데이터 변환기 + + + 데이터 1 스텝당 노출(측정) 시간, +단위는 초. 0 이하 값은 1로 처리됩니다. + + + EDX 스펙트럼의 저에너지 측을 오른쪽 +임계값 이하에서 잘라냅니다. + + + 이 값(eV) 미만의 EDX 스펙트럼을 버립니다. +왼쪽 체크박스로 활성화됩니다. + + + 데이터의 가로축 종류 및 관련 소스 +파라미터(파장/에너지, 2theta, TOF 거리/ +각도 등)를 설정합니다. + + + 설정을 적용하여 데이터를 변환합니다. + + + 변환을 취소합니다. + + diff --git a/PDIndexer/DataConverter/FormDataConverter.pt.resx b/PDIndexer/DataConverter/FormDataConverter.pt.resx new file mode 100644 index 0000000..4cf2a8b --- /dev/null +++ b/PDIndexer/DataConverter/FormDataConverter.pt.resx @@ -0,0 +1,114 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Corte de baixa energia + + + E = a₀ + a₁ n + a₂ n² E: energia em eV, n : número do canal + + + Para dados de SSD (*.rpf, *.npd, *.xbm, *.nxs) + + + Cancelar + + + seg. + + + Esta opção foi movida para o formulário 'Parâmetros de perfil'. +Para remover Kα2, selecione Kα1 como fonte de raios X. + + + + Deconvolução + + + Tempo de exposição (por passo) + + + Conversor de dados + + + Tempo de exposição (medição) por passo de dados, +em segundos. Valores <= 0 são tratados como 1. + + + Ativa o corte do lado de baixa energia do +espectro EDX abaixo do limiar à direita. + + + Limiar de energia (eV) abaixo do qual o espectro EDX +é descartado; ativado pela caixa de seleção à esquerda. + + + Define o tipo de eixo horizontal dos dados e os +parâmetros de fonte associados (comprimento de onda/energia, +2theta, comprimento/ângulo de TOF, etc.). + + + Aplica as configurações e converte os dados. + + + Cancela a conversão. + + diff --git a/PDIndexer/DataConverter/FormDataConverter.resx b/PDIndexer/DataConverter/FormDataConverter.resx index 09773ee..2faed2b 100644 --- a/PDIndexer/DataConverter/FormDataConverter.resx +++ b/PDIndexer/DataConverter/FormDataConverter.resx @@ -701,7 +701,7 @@ If need to remove Kα2, select Kα1 as X-ray source. 96, 96 - 376, 725 + 512, 725 Segoe UI Symbol, 9.75pt diff --git a/PDIndexer/DataConverter/FormDataConverter.ru.resx b/PDIndexer/DataConverter/FormDataConverter.ru.resx new file mode 100644 index 0000000..b31554b --- /dev/null +++ b/PDIndexer/DataConverter/FormDataConverter.ru.resx @@ -0,0 +1,114 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Отсечка низких энергий + + + E = a₀ + a₁ n + a₂ n² E: энергия в eV, n : номер канала + + + Для данных SSD (*.rpf, *.npd, *.xbm, *.nxs) + + + Отмена + + + сек. + + + Эта опция перенесена в форму «Параметры профиля». +Чтобы удалить Kα2, выберите Kα1 как источник рентгеновского излучения. + + + + Деконволюция + + + Время экспозиции (на шаг) + + + Конвертер данных + + + Время экспозиции (измерения) на шаг данных, +в секундах. Значения <= 0 принимаются равными 1. + + + Включить отсечку низкоэнергетической стороны +спектра EDX ниже порога справа. + + + Энергетический порог (eV), ниже которого спектр EDX +отбрасывается; включается флажком слева. + + + Задать тип горизонтальной оси данных и +связанные параметры источника (длина волны/энергия, +2theta, длина/угол TOF и т. д.). + + + Применить настройки и преобразовать данные. + + + Отменить преобразование. + + diff --git a/PDIndexer/DataConverter/FormDataConverter.zh-Hans.resx b/PDIndexer/DataConverter/FormDataConverter.zh-Hans.resx new file mode 100644 index 0000000..4fcd3c9 --- /dev/null +++ b/PDIndexer/DataConverter/FormDataConverter.zh-Hans.resx @@ -0,0 +1,117 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 低能量截止 + + + E = a₀ + a₁ n + a₂ n² E: 能量 (eV), n : 通道编号 + + + 用于 SSD 数据 (*.rpf, *.npd, *.xbm, *.nxs) + + + 确定 + + + 取消 + + + 秒 + + + 此选项已移至“轮廓参数”窗体。 +如需去除 Kα2，请选择 Kα1 作为 X射线源。 + + + + 去卷积 + + + 曝光时间 (每步) + + + 数据转换器 + + + 每个数据步的曝光（测量）时间， +单位为秒。<= 0 的值按 1 处理。 + + + 对 EDX 谱的低能量侧进行截断， +切除低于右侧阈值的部分。 + + + 能量阈值 (eV)，低于此值的 EDX 谱将被 +丢弃；由左侧复选框启用。 + + + 设置数据的横轴类型及相关的 +源参数（波长/能量、 +2theta、TOF 距离/角度等）。 + + + 应用设置并转换数据。 + + + 取消转换。 + + diff --git a/PDIndexer/DataConverter/FormDataConverter.zh-Hant.resx b/PDIndexer/DataConverter/FormDataConverter.zh-Hant.resx new file mode 100644 index 0000000..9e4824c --- /dev/null +++ b/PDIndexer/DataConverter/FormDataConverter.zh-Hant.resx @@ -0,0 +1,117 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 低能量截止 + + + E = a₀ + a₁ n + a₂ n² E：能量 (eV)， n：通道編號 + + + SSD 資料用 (*.rpf, *.npd, *.xbm, *.nxs) + + + 確定 + + + 取消 + + + 秒 + + + 此選項已移至「輪廓參數」表單。 +若需移除 Kα2，請選擇 Kα1 作為 X射線源。 + + + + 解迴旋 + + + 曝光時間 (每步) + + + 資料轉換器 + + + 每個資料步的曝光（測量）時間， +單位為秒。<= 0 的值視為 1。 + + + 啟用後將 EDX 能譜中低於右側閾值的 +低能量端截除。 + + + 能量閾值 (eV)，低於此值的 EDX 能譜 +將被捨棄；由左側核取方塊啟用。 + + + 設定資料的橫軸類型及 +相關的源參數（波長/能量、 +2theta、TOF 距離/角度等）。 + + + 套用設定並轉換資料。 + + + 取消轉換。 + + diff --git a/PDIndexer/FormAboutMe.de.resx b/PDIndexer/FormAboutMe.de.resx new file mode 100644 index 0000000..cf9c8d7 --- /dev/null +++ b/PDIndexer/FormAboutMe.de.resx @@ -0,0 +1,77 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + E-Mail: + + + Homepage + + + Über mich + + + Klicken, um Ihr E-Mail-Programm mit der Adresse des Autors zu öffnen. + + + Klicken, um die Projekt-Homepage im Browser zu öffnen. + + diff --git a/PDIndexer/FormAboutMe.es.resx b/PDIndexer/FormAboutMe.es.resx new file mode 100644 index 0000000..5d72a17 --- /dev/null +++ b/PDIndexer/FormAboutMe.es.resx @@ -0,0 +1,80 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Todos los derechos reservados. + + + Correo: + + + Página web + + + Acerca de mí + + + Haga clic para abrir su cliente de correo electrónico con un mensaje dirigido al autor. + + + Haga clic para abrir la página web del proyecto en su navegador. + + diff --git a/PDIndexer/FormAboutMe.fr.resx b/PDIndexer/FormAboutMe.fr.resx new file mode 100644 index 0000000..3fd4aa9 --- /dev/null +++ b/PDIndexer/FormAboutMe.fr.resx @@ -0,0 +1,80 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Tous droits réservés. + + + Courriel: + + + Page d'accueil + + + À propos + + + Cliquer pour ouvrir votre client de messagerie avec l'adresse de l'auteur. + + + Cliquer pour ouvrir la page d'accueil du projet dans votre navigateur. + + diff --git a/PDIndexer/FormAboutMe.it.resx b/PDIndexer/FormAboutMe.it.resx new file mode 100644 index 0000000..f954876 --- /dev/null +++ b/PDIndexer/FormAboutMe.it.resx @@ -0,0 +1,74 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Home page + + + Informazioni + + + Fare clic per aprire il client di posta con l'indirizzo dell'autore. + + + Fare clic per aprire la home page del progetto nel browser. + + diff --git a/PDIndexer/FormAboutMe.ja.resx b/PDIndexer/FormAboutMe.ja.resx index ebf7934..a510293 100644 --- a/PDIndexer/FormAboutMe.ja.resx +++ b/PDIndexer/FormAboutMe.ja.resx @@ -17,15 +17,6 @@ 2.0 System.Resources.ResXResourceReader, System.Windows.Forms, ... System.Resources.ResXResourceWriter, System.Windows.Forms, ... - this is my long stringthis is a comment - Blue - - [base64 mime encoded serialized .NET Framework object] - - - [base64 mime encoded string representing a byte array form of the .NET Framework object] - This is a comment - There are any number of "resheader" rows that contain simple name/value pairs. @@ -118,28 +109,6 @@ System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 - - - AAABAAIAICAQAAAABADoAgAAJgAAABAQEAAAAAQAKAEAAA4DAAAoAAAAIAAAAEAAAAABAAQAAAAAAAAC - AAAAAAAAAAAAABAAAAAQAAAA7gQLAO7uUwAAAAAA////AIAAAAAzOP8AP/pNAICAgADAwMAAAAD/AAD/ - AAAA//8A/wAAAP8A/wD//wAA////ACIiUiIiIiIiImIiIiIiKyIiIlIiIiIiIiJiIiIiIisiIiJSIiIA - IiIiYiIiIAIrIgIiUiIgIgIiImIiIgIgKyACIlIiICICIiJiIiICICsgAiJSIgIiAiIiYiIiAiArICAi - UiICIiAiImIiICIiCwIgIlIiAiIgIiJiIiAiIgsCICJSIgIiICIiYiIgIiILAiAiUiAiIiAiImIiICIi - CwIgIlIgIiIgIiJiIiAiIgsCIgJSICIiICIiYiIgIiIrIiICUiAiIiICImIiAiIiKyIiAlICIiIiAiJi - IgIiIisiIgJSAiIiIgIiYiICIiIiIiIgUgIiIiICImIiAiIiIiIiIFAiIiIiAiJiIgIiIiIiIiJSIiIi - IgIiYiICIiIiIiIiIiIiIiIgImIgIiIiIiIiIiIiIiIiICJiICIiIiIiIiIiIiIiIiAiYiAiIiIiIiIi - IiIiIiIgImIgIiIiIiIiIiIiIiIiICJiICIiIiIiIiIiIiIiIiICYgIiIiIiIiIiIiIiIiIiAmICIiIi - IiIiIiIiIiIiIgJiAiIiIiIiIiIiIiIiIiICYgIiIiIiIiIiIiIiIiIiIGAiIiIiIiIiIiIiIiIiIiBg - IiIiIiIiIiIiIiIiIiIiYiIiIiIiIiIiIiIiIiIiImIiIiIiIiIiIiIiIiIiIiJiIiIiIiIi9//f+/f/ - 3/v3z9+bd7ffane332p3d99qt3ve8bd73vG3e97xtvve8bb73vHW+9771v3d+9X93fvV/d3/5f3d/+P9 - 3f/3/d3///7b///+2////tv///7b///+2////1f///9X////V////1f///+P////j////9/////f//// - 3/8oAAAAEAAAACAAAAABAAQAAAAAAIAAAAAAAAAAAAAAABAAAAAQAAAAAAAAAAAAgAAAgAAAAICAAIAA - AACAAIAAgIAAAICAgADAwMAAAAD/AAD/AAAA//8A/wAAAP8A/wD//wAA////AAAJAAwACwAMwAkAwMAL - AMDACQDAwAsAwAwJDADACwDADAkMAAwLDAAMCQwADAsMAADJwAAMCwwAAMnAAAwLDAAACQAADAsMAAAJ - AAAMCwwAAAAAAADLwAAAAAAAAMvAAAAAAAAAy8AAAAAAAADLwAAAAAAAAAsAAAAAAAAACwAA7u4AAG1t - AABtbQAAq20AAKurAACrqwAAx6sAAMerAADvqwAA76sAAP/HAAD/xwAA/8cAAP/HAAD/7wAA/+8AAA== - - クリックすると表示中のアドレス宛にメールソフトを開きます。 diff --git a/PDIndexer/FormAboutMe.ko.resx b/PDIndexer/FormAboutMe.ko.resx new file mode 100644 index 0000000..a91b6b0 --- /dev/null +++ b/PDIndexer/FormAboutMe.ko.resx @@ -0,0 +1,80 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 모든 권리 보유. + + + 메일: + + + 홈페이지 + + + 정보 + + + 클릭하면 저자에게 보내는 메일 클라이언트를 엽니다. + + + 클릭하면 프로젝트 홈페이지를 브라우저에서 엽니다. + + diff --git a/PDIndexer/FormAboutMe.pt.resx b/PDIndexer/FormAboutMe.pt.resx new file mode 100644 index 0000000..437b543 --- /dev/null +++ b/PDIndexer/FormAboutMe.pt.resx @@ -0,0 +1,80 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Todos os direitos reservados. + + + E-mail: + + + Página inicial + + + Sobre mim + + + Clique para abrir o seu cliente de e-mail endereçado ao autor. + + + Clique para abrir a página inicial do projeto no seu navegador. + + diff --git a/PDIndexer/FormAboutMe.ru.resx b/PDIndexer/FormAboutMe.ru.resx new file mode 100644 index 0000000..96f0a88 --- /dev/null +++ b/PDIndexer/FormAboutMe.ru.resx @@ -0,0 +1,80 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Все права защищены. + + + Эл. почта: + + + Домашняя страница + + + Об авторе + + + Нажмите, чтобы открыть почтовый клиент с адресом автора. + + + Нажмите, чтобы открыть домашнюю страницу проекта в браузере. + + diff --git a/PDIndexer/FormAboutMe.zh-Hans.resx b/PDIndexer/FormAboutMe.zh-Hans.resx new file mode 100644 index 0000000..e0b2652 --- /dev/null +++ b/PDIndexer/FormAboutMe.zh-Hans.resx @@ -0,0 +1,80 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 保留所有权利。 + + + 邮箱: + + + 主页 + + + 关于 + + + 点击打开邮件客户端并向作者发送邮件。 + + + 点击在浏览器中打开项目主页。 + + diff --git a/PDIndexer/FormAboutMe.zh-Hant.resx b/PDIndexer/FormAboutMe.zh-Hant.resx new file mode 100644 index 0000000..4a35222 --- /dev/null +++ b/PDIndexer/FormAboutMe.zh-Hant.resx @@ -0,0 +1,80 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 版權所有。 + + + 郵件: + + + 首頁 + + + 關於我 + + + 點擊以開啟電子郵件用戶端，收件人為作者。 + + + 點擊以在瀏覽器中開啟專案首頁。 + + diff --git a/PDIndexer/FormAtomicPositionFinder.cs b/PDIndexer/FormAtomicPositionFinder.cs index 9696a0a..b4e5db7 100644 --- a/PDIndexer/FormAtomicPositionFinder.cs +++ b/PDIndexer/FormAtomicPositionFinder.cs @@ -24,6 +24,10 @@ public FormAtomicPositionFinder() { InitializeComponent(); HelpPage = "6-fitting-diffraction-peaks"; //260604Cl 追加: F1で該当オンラインマニュアルを開く + //260625Cl 追加: 操作状態ボタンの idle ラベルを現 UI カルチャ訳で初期化 (実行中は Stop! にトグル)。 + // buttonStart の Designer 既定 "Find" もここで "Start" に統一 (停止後リセット表記と揃える)。 + buttonStart.Text = PdiText.Start; + buttonResume.Text = PdiText.Resume; #region 化学組成タブのコントロール類を配置する int startX = 0; @@ -859,11 +863,14 @@ private FindCondition getFindingCondition() return new FindCondition(crystalTemplates.ToArray(), observedIntensity); } + private bool isFinding = false; //260625Cl 追加: ボタンラベル文字列での状態判定を bool へ分離 (多言語化でラベルを訳すと "Stop!" 比較が壊れるため) + private void buttonStart_Click(object sender, EventArgs e) { - if (buttonStart.Text == "Stop!") + if (isFinding) //260625Cl 旧: if (buttonStart.Text == "Stop!") { - buttonStart.Text = "Start"; + isFinding = false; //260625Cl 追加 + buttonStart.Text = PdiText.Start; //260625Cl 旧: buttonStart.Text = "Start"; buttonResume.Enabled = true; backgroundWorker.CancelAsync(); return; @@ -880,7 +887,8 @@ private void buttonStart_Click(object sender, EventArgs e) fc.Candidates =null; - buttonStart.Text = "Stop!"; + isFinding = true; //260625Cl 追加 + buttonStart.Text = PdiText.Stop; //260625Cl 旧: buttonStart.Text = "Stop!"; buttonResume.Enabled = false; Step = 0; @@ -901,7 +909,9 @@ private void buttonResume_Click(object sender, EventArgs e) List candidates = []; //260317Cl new List() → [] for (int i = 0; i < dataSet.DataTableCrystalCandidates.Rows.Count; i++) candidates.Add((Crystal)dataSet.DataTableCrystalCandidates.Rows[i][0]); - buttonStart.Text = "Stop!"; + isFinding = true; //260625Cl 追加 + buttonStart.Text = PdiText.Stop; //260625Cl 旧: buttonStart.Text = "Stop!"; + buttonResume.Enabled = false; //260626Cl 追加: 二度押しで backgroundWorker が二重起動するのを防ぐ (buttonStart_Click と対称。完了時 line ~1210 / 停止時 ~874 で再有効化) fc.Candidates = candidates.ToArray(); sw.Reset(); sw.Start(); @@ -1184,7 +1194,7 @@ private void backgroundWorker_ProgressChanged(object sender, ProgressChangedEven graphControl1.Draw(true); - toolStripStatusLabelCounter.Text = "total:" + (e.ProgressPercentage).ToString("g6") + " step" + ", " + (e.ProgressPercentage / (double)sw.ElapsedMilliseconds).ToString("f3") + " step/ms"; + toolStripStatusLabelCounter.Text = string.Format(PdiText.StepStat, (e.ProgressPercentage).ToString("g6"), (e.ProgressPercentage / (double)sw.ElapsedMilliseconds).ToString("f3")); //260625Cl 旧: "total:"+...+" step/ms" の連結 randomizeProb = (double)numericUpDownRandomization.Value * 0.01; hybridizeProb = (double)numericUpDownHybridization.Value * 0.01; @@ -1196,7 +1206,8 @@ private void backgroundWorker_ProgressChanged(object sender, ProgressChangedEven private void backgroundWorker_RunWorkerCompleted(object sender, RunWorkerCompletedEventArgs e) { - buttonStart.Text = "Start"; + isFinding = false; //260625Cl 追加 + buttonStart.Text = PdiText.Start; //260625Cl 旧: buttonStart.Text = "Start"; buttonResume.Enabled = true; } diff --git a/PDIndexer/FormAtomicPositionFinder.de.resx b/PDIndexer/FormAtomicPositionFinder.de.resx new file mode 100644 index 0000000..24114fb --- /dev/null +++ b/PDIndexer/FormAtomicPositionFinder.de.resx @@ -0,0 +1,204 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Kristallsystem (triklin bis kubisch). Die Auswahl +schränkt die editierbaren Gitterparameter ein +und listet die passenden Raumgruppen auf. + + + Kantenlänge a der Elementarzelle (Å). Bei hochsymmetrischen +Systemen sind b und c automatisch an a gekoppelt. + + + Kantenlänge b der Elementarzelle (Å). Wird bei +tetragonalen, trigonalen, hexagonalen und kubischen +Systemen schreibgeschützt und gleich a gesetzt. + + + Kantenlänge c der Elementarzelle (Å). Wird beim +kubischen System schreibgeschützt und gleich a gesetzt. + + + Gitterwinkel alpha (Grad). Wird je nach +Kristallsystem automatisch fixiert (z. B. auf 90). + + + Gitterwinkel beta (Grad). Wird bei orthorhombischen und +höhersymmetrischen Systemen automatisch auf 90 fixiert. + + + Gitterwinkel gamma (Grad). Automatisch auf 120 fixiert bei +trigonal/hexagonal, auf 90 bei anderen hochsymmetrischen Systemen. + + + Raumgruppen-Kandidaten (Nummer.Unternr.: +Hermann-Mauguin-Symbol). Eine oder mehrere auswählen; jede +ausgewählte Gruppe wird durchsucht. Mehrfachauswahl möglich. + + + Summenformel (empirisch/reduziert, z. B. +'Ti O2'). Wird ausgewertet, um die Atomzahlen je Element +und die Formeleinheitenzahl Z zu füllen. + + + Anzahl der Formeleinheiten je Elementarzelle, Z +(mindestens 1). Multipliziert die Formel und ergibt +so die Gesamtatomzahl je Elementarzelle. + + + Schreibgeschützt: gesamte atomare Zusammensetzung in der +Elementarzelle (Formel mal Z). Aktualisiert sich +automatisch, wenn sich die Formel oder Z ändert. + + + Röntgenquelle und Wellenlänge zur +Umrechnung von d-Werten in Winkel und zur +Berechnung der Beugungsintensitäten. + + + d-Wert (Å) eines Reflexes, der über die +Schaltfläche Add Peak zur Tabelle hinzugefügt wird. + + + Relative Beugungsintensität (rel %) des +hinzuzufügenden Reflexes. Die Intensitäten werden für den +R-Faktor auf den stärksten Reflex normiert. + + + Fügt den eingegebenen d-Wert und die Intensität als +neue Zeile in die Beugungsreflex-Tabelle ein. + + + Berechnet die hkl-Indizes (Miller-Indizes) für alle +Reflexe aus der aktuellen Zelle und Raumgruppe neu. + + + (Debug) Importiert Reflexe aus tabulatorgetrenntem +Text der Zwischenablage (Spalte 0 = d, Spalte +4 = Intensität) und ersetzt die Reflextabelle. + + + Beobachtete Beugungsreflexe. Mit der Spalte Check einen Reflex +in die Suche einbeziehen und mit der Schaltfläche Delete eine Zeile +entfernen; die Spalte Index zeigt die zugewiesenen hkl. + + + Reflexe zusammenfassen, deren Beugungswinkel sich +um weniger als den unten stehenden Winkel-Schwellenwert unterscheiden. + + + Winkel-Schwellenwert in Grad (0-2). Reflexe, die in +2theta enger beieinander liegen, werden zu einem Reflex zusammengefasst. + + + Reflexe über einen Energie-Schwellenwert statt +eines Winkel-Schwellenwerts zusammenfassen (Hinweis: der Energie- +Zweig ist im aktuellen Code möglicherweise inaktiv). + + + Energie-Schwellenwert in Elektronenvolt +(0-10) zum Zusammenfassen von Reflexen (nur im +Energie-Schwellenwert-Modus wirksam). + + + Wahrscheinlichkeit (%), in jedem Monte-Carlo-Schritt eine +völlig neue zufällige Atomanordnung zu erzeugen. Die drei +Wahrscheinlichkeiten werden automatisch auf 100% normiert. + + + Wahrscheinlichkeit (%) der Kreuzung des genetischen Algorithmus, +die zwei vorhandene Kandidaten hybridisiert. +Mit den anderen beiden automatisch auf 100% normiert. + + + Wahrscheinlichkeit (%) des 'Shaking', d. h. die +Atompositionen eines vorhandenen Kandidaten leicht zu +stören. Automatisch auf 100% normiert. + + + Toleranz (%) auf die Summe der Ionenradien, um +überlappende Atompositionen zu verwerfen. +Niedrigere Werte verwerfen dichtere Anordnungen stärker. + + + Anzahl paralleler Worker-Threads für die +Suche (1-16). Höhere Werte nutzen mehr CPU-Kerne. + + + Eine neue Struktursuche von Grund auf starten +(löscht vorherige Kandidaten). +Während des Laufs klicken, um die Suche zu stoppen. + + + Setzt die Suche fort und verwendet die aktuelle Kandidatenliste +als Startpopulation, statt sie zu löschen. + + + Gefundene Strukturkandidaten, sortiert nach R-Faktor. +Residual = R; Info listet Raumgruppe, Wyckoff-Lagen +und fraktionelle Koordinaten auf. Eine Zeile anklicken, um sie +an die Crystal-Form zu senden und in die Zwischenablage zu kopieren. + + + Diagramm der R-Faktor-Konvergenz während der Suche. + + diff --git a/PDIndexer/FormAtomicPositionFinder.es.resx b/PDIndexer/FormAtomicPositionFinder.es.resx new file mode 100644 index 0000000..3bdb6be --- /dev/null +++ b/PDIndexer/FormAtomicPositionFinder.es.resx @@ -0,0 +1,204 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Sistema cristalino (de triclínico a cúbico). Seleccionar +uno restringe los parámetros de celda editables +y lista los grupos espaciales coincidentes. + + + Longitud de la arista a de la celda unidad (Å). En sistemas +de alta simetría, b y c se vinculan automáticamente a a. + + + Longitud de la arista b de la celda unidad (Å). Pasa a +ser de solo lectura e igual a a en los sistemas +tetragonal, trigonal, hexagonal y cúbico. + + + Longitud de la arista c de la celda unidad (Å). Pasa a ser +de solo lectura e igual a a en el sistema cúbico. + + + Ángulo alfa de la celda unidad (grados). Se fija +automáticamente (p. ej. a 90) según el sistema cristalino. + + + Ángulo beta de la celda unidad (grados). Se fija automáticamente a +90 en los sistemas ortorrómbico y de mayor simetría. + + + Ángulo gamma de la celda unidad (grados). Se fija automáticamente a 120 en +trigonal/hexagonal y a 90 en los demás sistemas de alta simetría. + + + Grupos espaciales candidatos (número.sub: +símbolo de Hermann-Mauguin). Seleccione uno o más; cada +grupo seleccionado se explora. Admite selección múltiple. + + + Fórmula química (empírica/reducida, p. ej. +'Ti O2'). Se analiza para rellenar los recuentos de átomos +por elemento y el número de unidades fórmula Z. + + + Número de unidades fórmula por celda unidad, Z +(mínimo 1). Multiplica la fórmula para +dar el recuento total de átomos por celda unidad. + + + Solo lectura: composición atómica total en la +celda unidad (fórmula por Z). Se actualiza +automáticamente al cambiar la fórmula o Z. + + + Fuente y longitud de onda de rayos X usadas +para convertir distancias interplanares en ángulos y +para calcular las intensidades de difracción. + + + Distancia interplanar (Å) de un pico a añadir a +la tabla mediante el botón Add Peak. + + + Intensidad de difracción relativa (rel %) del +pico a añadir. Las intensidades se normalizan +al pico más intenso para el factor R. + + + Añade la distancia interplanar y la intensidad introducidas como +una nueva fila en la tabla de picos de difracción. + + + Recalcula los índices hkl (de Miller) de todos +los picos a partir de la celda y el grupo espacial actuales. + + + (Depuración) Importa picos desde texto del portapapeles +separado por tabulaciones (columna 0 = d, columna +4 = intensidad), reemplazando la tabla de picos. + + + Picos de difracción observados. Use la columna Check para +incluir un pico en la búsqueda y el botón Delete para +eliminar una fila; la columna Index muestra los hkl asignados. + + + Combina las reflexiones cuyos ángulos de difracción +difieren en menos del umbral de ángulo de abajo. + + + Umbral de ángulo en grados (0-2). Las reflexiones más próximas +que este valor en 2theta se combinan en un solo pico. + + + Combina las reflexiones mediante un umbral de energía +en lugar de un umbral de ángulo (nota: la rama de +energía puede estar inactiva en el código actual). + + + Umbral de energía en electronvoltios +(0-10) para combinar picos (efectivo +solo en el modo de umbral de energía). + + + Probabilidad (%) de generar una disposición atómica aleatoria +nueva en cada paso de Monte Carlo. Las tres +probabilidades se normalizan automáticamente para sumar 100%. + + + Probabilidad (%) del cruce del algoritmo genético +que hibrida dos candidatos existentes. +Normalizada automáticamente con las otras dos a 100%. + + + Probabilidad (%) de 'sacudida', es decir, perturbar +ligeramente las posiciones atómicas de un candidato +existente. Normalizada automáticamente para sumar 100%. + + + Tolerancia (%) sobre la suma de radios iónicos usada +para rechazar posiciones atómicas que se solapan. +Valores menores rechazan disposiciones más apiñadas. + + + Número de subprocesos de trabajo paralelos para la +búsqueda (1-16). Valores mayores usan más núcleos de CPU. + + + Iniciar una nueva búsqueda de estructura desde cero +(borra los candidatos anteriores). +Durante la ejecución, haga clic para detener la búsqueda. + + + Reanuda la búsqueda usando la lista de candidatos actual +como población inicial, en lugar de borrarla. + + + Candidatos de estructura hallados, ordenados por factor R. +Residual = R; Info lista el grupo espacial, las posiciones de Wyckoff +y las coordenadas fraccionarias. Haga clic en una fila para enviarla +al formulario Crystal y copiarla al portapapeles. + + + Gráfica de la convergencia del factor R durante la búsqueda. + + diff --git a/PDIndexer/FormAtomicPositionFinder.fr.resx b/PDIndexer/FormAtomicPositionFinder.fr.resx new file mode 100644 index 0000000..9871de8 --- /dev/null +++ b/PDIndexer/FormAtomicPositionFinder.fr.resx @@ -0,0 +1,204 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Système cristallin (de triclinique à cubique). En +sélectionner un contraint les paramètres de maille modifiables +et liste les groupes d'espace correspondants. + + + Longueur d'arête a de la maille (Å). Pour les systèmes +de haute symétrie, b et c sont liés automatiquement à a. + + + Longueur d'arête b de la maille (Å). Devient +en lecture seule et égale à a pour les systèmes quadratique, +trigonal, hexagonal et cubique. + + + Longueur d'arête c de la maille (Å). Devient +en lecture seule et égale à a pour le système cubique. + + + Angle alpha de la maille (degrés). Fixé automatiquement +(p. ex. à 90) selon le système cristallin. + + + Angle beta de la maille (degrés). Fixé automatiquement à +90 pour les systèmes orthorhombique et de plus haute symétrie. + + + Angle gamma de la maille (degrés). Fixé automatiquement à 120 pour +les systèmes trigonal/hexagonal, à 90 pour les autres systèmes de haute symétrie. + + + Groupes d'espace candidats (numéro.sous-numéro : +symbole Hermann-Mauguin). En sélectionner un ou plusieurs ; chaque +groupe sélectionné est exploré. Sélection multiple prise en charge. + + + Formule chimique (empirique/réduite, p. ex. +'Ti O2'). Analysée pour renseigner le nombre d'atomes par élément +et le nombre d'unités formulaires Z. + + + Nombre d'unités formulaires par maille, Z +(minimum 1). Multiplie la formule pour +donner le nombre total d'atomes par maille. + + + Lecture seule : composition atomique totale dans la +maille (formule fois Z). Mise à jour +automatiquement quand la formule ou Z change. + + + Source de rayonnement X et longueur d'onde utilisées +pour convertir les distances interréticulaires en angles et +pour calculer les intensités de diffraction. + + + Distance interréticulaire (Å) d'un pic à ajouter au +tableau via le bouton Add Peak. + + + Intensité de diffraction relative (rel %) du +pic à ajouter. Les intensités sont normalisées +sur le pic le plus intense pour le facteur R. + + + Ajoute la distance interréticulaire et l'intensité saisies comme +nouvelle ligne dans le tableau des pics de diffraction. + + + Recalcule les indices hkl (de Miller) pour tous +les pics à partir de la maille et du groupe d'espace actuels. + + + (Débogage) Importe des pics depuis le texte du presse-papiers +séparé par des tabulations (colonne 0 = d, colonne +4 = intensité), en remplaçant le tableau des pics. + + + Pics de diffraction observés. Utilisez la colonne Check pour +inclure un pic dans la recherche et le bouton Delete pour +supprimer une ligne ; la colonne Index affiche les hkl attribués. + + + Fusionne les réflexions dont les angles de diffraction +diffèrent de moins que le seuil d'angle ci-dessous. + + + Seuil d'angle en degrés (0-2). Les réflexions plus proches +que cette valeur en 2theta sont combinées en un seul pic. + + + Fusionne les réflexions selon un seuil d'énergie +au lieu d'un seuil d'angle (note : la branche +énergie peut être inactive dans le code actuel). + + + Seuil d'énergie en électronvolts +(0-10) pour combiner les pics (effectif +uniquement en mode seuil d'énergie). + + + Probabilité (%) de générer un arrangement atomique +aléatoire entièrement nouveau à chaque pas de Monte-Carlo. Les trois +probabilités sont normalisées automatiquement pour totaliser 100%. + + + Probabilité (%) du croisement de l'algorithme génétique +qui hybride deux candidats existants. +Normalisée automatiquement avec les deux autres à 100%. + + + Probabilité (%) du 'shaking', c.-à-d. perturber +légèrement les positions atomiques d'un candidat +existant. Normalisée automatiquement pour totaliser 100%. + + + Tolérance (%) sur la somme des rayons ioniques utilisée +pour rejeter les positions atomiques qui se chevauchent. +Des valeurs plus faibles rejettent les arrangements plus encombrés. + + + Nombre de threads de travail parallèles pour la +recherche (1-16). Des valeurs plus élevées utilisent plus de cœurs CPU. + + + Démarrer une nouvelle recherche de structure à partir de zéro +(efface les candidats précédents). +Pendant l'exécution, cliquez pour arrêter la recherche. + + + Reprend la recherche en utilisant la liste de candidats actuelle +comme population de départ, au lieu de l'effacer. + + + Candidats de structure trouvés, triés par facteur R. +Residual = R ; Info liste le groupe d'espace, les sites de Wyckoff +et les coordonnées fractionnaires. Cliquez sur une ligne pour l'envoyer +au formulaire Crystal et la copier dans le presse-papiers. + + + Tracé de la convergence du facteur R pendant la recherche. + + diff --git a/PDIndexer/FormAtomicPositionFinder.it.resx b/PDIndexer/FormAtomicPositionFinder.it.resx new file mode 100644 index 0000000..f3bb313 --- /dev/null +++ b/PDIndexer/FormAtomicPositionFinder.it.resx @@ -0,0 +1,204 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Sistema cristallino (da triclino a cubico). La selezione +vincola i parametri di cella modificabili +ed elenca i gruppi spaziali corrispondenti. + + + Lunghezza dello spigolo a della cella elementare (Å). Nei sistemi +ad alta simmetria b e c sono collegati automaticamente ad a. + + + Lunghezza dello spigolo b della cella elementare (Å). Diventa +in sola lettura e uguale ad a per i sistemi tetragonale, +trigonale, esagonale e cubico. + + + Lunghezza dello spigolo c della cella elementare (Å). Diventa +in sola lettura e uguale ad a per il sistema cubico. + + + Angolo di cella alpha (gradi). Fissato automaticamente +(es. a 90) in base al sistema cristallino. + + + Angolo di cella beta (gradi). Fissato automaticamente a +90 per i sistemi ortorombico e ad alta simmetria. + + + Angolo di cella gamma (gradi). Fissato automaticamente a 120 per +trigonale/esagonale, a 90 per gli altri sistemi ad alta simmetria. + + + Gruppi spaziali candidati (numero.sottonum.: +simbolo di Hermann-Mauguin). Selezionarne uno o più; ciascun +gruppo selezionato viene cercato. Selezione multipla supportata. + + + Formula chimica (empirica/ridotta, es. +'Ti O2'). Analizzata per riempire i conteggi atomici +per elemento e il numero di unità di formula Z. + + + Numero di unità di formula per cella elementare, Z +(minimo 1). Moltiplica la formula per +dare il numero totale di atomi per cella elementare. + + + Sola lettura: composizione atomica totale nella +cella elementare (formula per Z). Si aggiorna +automaticamente quando cambia la formula o Z. + + + Sorgente d'onda di raggi X e lunghezza d'onda usate +per convertire le distanze interplanari in angoli e +per calcolare le intensità di diffrazione. + + + Distanza interplanare (Å) di un picco da aggiungere +alla tabella tramite il pulsante Add Peak. + + + Intensità di diffrazione relativa (rel %) del +picco da aggiungere. Le intensità sono normalizzate +al picco più intenso per il fattore R. + + + Aggiunge la distanza interplanare e l'intensità inserite come +nuova riga nella tabella dei picchi di diffrazione. + + + Ricalcola gli indici hkl (di Miller) per tutti +i picchi dalla cella e dal gruppo spaziale correnti. + + + (Debug) Importa i picchi dal testo separato da +tabulazioni degli appunti (colonna 0 = d, colonna +4 = intensità), sostituendo la tabella dei picchi. + + + Picchi di diffrazione osservati. Usare la colonna Check per +includere un picco nella ricerca e il pulsante Delete per +rimuovere una riga; la colonna Index mostra gli hkl assegnati. + + + Unisce le riflessioni i cui angoli di diffrazione +differiscono di meno della soglia angolare sottostante. + + + Soglia angolare in gradi (0-2). Le riflessioni più vicine +di questo valore in 2theta sono combinate in un unico picco. + + + Unisce le riflessioni tramite una soglia di energia +anziché una soglia angolare (nota: il ramo dell'energia +potrebbe essere inattivo nel codice attuale). + + + Soglia di energia in elettronvolt +(0-10) per combinare i picchi (efficace +solo in modalità soglia di energia). + + + Probabilità (%) di generare una disposizione atomica +casuale del tutto nuova a ogni passo Monte Carlo. Le tre +probabilità sono normalizzate automaticamente a un totale del 100%. + + + Probabilità (%) del crossover dell'algoritmo genetico +che ibrida due candidati esistenti. +Normalizzata automaticamente con gli altri due al 100%. + + + Probabilità (%) di 'shaking', ovvero perturbare +leggermente le posizioni atomiche di un candidato +esistente. Normalizzata automaticamente a un totale del 100%. + + + Tolleranza (%) sulla somma dei raggi ionici usata +per rifiutare le posizioni atomiche che si sovrappongono. +Valori più bassi rifiutano disposizioni più affollate. + + + Numero di thread di lavoro paralleli per la +ricerca (1-16). Valori più alti usano più core CPU. + + + Avvia una nuova ricerca di struttura da zero +(cancella i candidati precedenti). +Durante l'esecuzione, fai clic per interrompere la ricerca. + + + Riprende la ricerca usando l'elenco di candidati corrente +come popolazione iniziale, anziché cancellarlo. + + + Candidati di struttura trovati, ordinati per fattore R. +Residual = R; Info elenca gruppo spaziale, posizioni di Wyckoff +e coordinate frazionarie. Cliccare una riga per inviarla +alla form Crystal e copiarla negli appunti. + + + Grafico della convergenza del fattore R durante la ricerca. + + diff --git a/PDIndexer/FormAtomicPositionFinder.ja.resx b/PDIndexer/FormAtomicPositionFinder.ja.resx index 2da9aa0..fdadd2d 100644 --- a/PDIndexer/FormAtomicPositionFinder.ja.resx +++ b/PDIndexer/FormAtomicPositionFinder.ja.resx @@ -173,8 +173,9 @@ hkl 指数（ミラー指数）を再計算します。 値を大きくすると多くの CPU コアを使います。 - 構造探索を新規に開始します（既存候補をクリア）。 -実行中は 'Stop!' 表示になり、押すと探索を中断します。 + 新しい構造探索を最初から開始します +（以前の候補をクリアします）。 +実行中にクリックすると探索を停止します。 現在の候補一覧を初期集団として探索を @@ -189,7 +190,4 @@ Residual は R、Info は空間群・各原子のワイコフ位置と 探索中の R 因子の収束を表示するグラフです。 - - この元素の単位格子内の原子数を入力します（周期表配置）。値を変えると組成式と式単位数 Z が再計算されます。 - diff --git a/PDIndexer/FormAtomicPositionFinder.ko.resx b/PDIndexer/FormAtomicPositionFinder.ko.resx new file mode 100644 index 0000000..b85ff46 --- /dev/null +++ b/PDIndexer/FormAtomicPositionFinder.ko.resx @@ -0,0 +1,204 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 결정계(삼사정계~입방정계)를 선택합니다. 하나를 +선택하면 편집 가능한 격자 상수가 제한되고 +해당하는 공간군 목록이 표시됩니다. + + + 단위 격자의 모서리 길이 a (Å). 대칭성이 높은 +결정계에서는 b와 c가 a에 자동 연동됩니다. + + + 단위 격자의 모서리 길이 b (Å). 정방·삼방· +육방·입방정계에서는 읽기 전용이 되고 +a와 같은 값으로 고정됩니다. + + + 단위 격자의 모서리 길이 c (Å). 입방정계에서는 +읽기 전용이 되고 a와 같은 값으로 고정됩니다. + + + 격자 각 α (도). 결정계에 따라 +(예: 90으로) 자동 고정됩니다. + + + 격자 각 β (도). 사방정계 및 더 높은 +대칭성의 결정계에서는 90으로 자동 고정됩니다. + + + 격자 각 γ (도). 삼방·육방정계에서는 120, +그 외 고대칭 결정계에서는 90으로 자동 고정됩니다. + + + 공간군 후보(번호.부번호: +Hermann-Mauguin 기호). 하나 이상 선택하면 선택한 +각 공간군이 검색됩니다. 다중 선택을 지원합니다. + + + 화학식(실험식/최간식, 예: +'Ti O2'). 분석되어 원소별 원자 수와 +화학식 단위 수 Z를 채웁니다. + + + 단위 격자당 화학식 단위 수 Z +(최소 1). 화학식에 곱하여 +단위 격자당 전체 원자 수를 구합니다. + + + 읽기 전용: 단위 격자 내 전체 원자 +조성(화학식 × Z). 화학식이나 Z가 +변경되면 자동으로 갱신됩니다. + + + 면간 거리를 각도로 변환하고 회절 강도를 +계산하는 데 사용되는 X선 선원과 +파장입니다. + + + Add Peak 버튼으로 표에 추가할 +피크의 면간 거리 d (Å). + + + 추가할 피크의 상대 회절 강도(rel %). +강도는 R 인자 계산을 위해 가장 강한 +피크로 규격화됩니다. + + + 입력한 면간 거리와 강도를 회절 피크 +표에 새 행으로 추가합니다. + + + 현재 격자와 공간군으로 모든 피크의 +hkl(밀러) 지수를 재계산합니다. + + + (디버그) 클립보드의 탭 구분 텍스트(0열 = d, +4열 = 강도)에서 피크를 가져와 +피크 표를 교체합니다. + + + 관측된 회절 피크. Check 열로 피크를 검색에 +포함하고 Delete 버튼으로 행을 삭제합니다. +Index 열에는 할당된 hkl이 표시됩니다. + + + 아래의 각도 임계값보다 회절 각도 차이가 +작은 반사를 병합합니다. + + + 각도 임계값(도, 0-2). 2theta가 이 값보다 +가까운 반사들은 하나의 피크로 병합됩니다. + + + 각도 임계값 대신 에너지 임계값으로 +반사를 병합합니다(참고: 현재 코드에서 +에너지 분기는 비활성일 수 있음). + + + 피크 병합에 사용하는 에너지 임계값 +(eV, 0-10)(에너지 임계값 모드에서만 +유효). + + + 각 몬테카를로 단계마다 완전히 새로운 무작위 +원자 배치를 생성할 확률(%). 세 확률은 +합계 100%가 되도록 자동 정규화됩니다. + + + 기존 후보 두 개를 교배하는 유전 알고리즘 +교차의 확률(%). 다른 두 확률과 함께 +100%로 자동 정규화됩니다. + + + 'shaking', 즉 기존 후보의 원자 위치를 +약간 교란할 확률(%). 합계 100%가 되도록 +자동 정규화됩니다. + + + 겹치는 원자 위치를 배제하는 데 사용하는 +이온 반지름 합의 허용치(%). +값이 작을수록 더 밀집한 배치를 배제합니다. + + + 검색에 사용할 병렬 작업 스레드 수 +(1-16). 값이 클수록 더 많은 CPU 코어를 사용합니다. + + + 새 구조 탐색을 처음부터 시작합니다 +(이전 후보를 지웁니다). +실행 중 클릭하면 탐색을 중지합니다. + + + 현재 후보 목록을 지우지 않고 시작 집단으로 +사용하여 검색을 재개합니다. + + + R 인자순으로 정렬된 발견된 구조 후보. +Residual = R; Info에는 공간군, 와이코프 자리, +분율 좌표가 표시됩니다. 행을 클릭하면 Crystal +폼으로 보내고 클립보드에 복사합니다. + + + 검색 중 R 인자 수렴을 나타낸 그래프. + + diff --git a/PDIndexer/FormAtomicPositionFinder.pt.resx b/PDIndexer/FormAtomicPositionFinder.pt.resx new file mode 100644 index 0000000..948a15a --- /dev/null +++ b/PDIndexer/FormAtomicPositionFinder.pt.resx @@ -0,0 +1,204 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Sistema cristalino (triclínico a cúbico). Selecionar +um restringe os parâmetros de célula editáveis +e lista os grupos espaciais correspondentes. + + + Comprimento da aresta a da célula unitária (Å). Em +sistemas de alta simetria, b e c são vinculados a a automaticamente. + + + Comprimento da aresta b da célula unitária (Å). Torna-se +somente leitura e igual a a nos sistemas tetragonal, +trigonal, hexagonal e cúbico. + + + Comprimento da aresta c da célula unitária (Å). Torna-se +somente leitura e igual a a no sistema cúbico. + + + Ângulo alpha da célula unitária (graus). Fixado +automaticamente (p. ex. em 90) conforme o sistema cristalino. + + + Ângulo beta da célula unitária (graus). Fixado em +90 automaticamente nos sistemas ortorrômbico e de maior simetria. + + + Ângulo gamma da célula unitária (graus). Fixado em 120 para +trigonal/hexagonal e em 90 para outros sistemas de alta simetria. + + + Grupos espaciais candidatos (número.subnúmero: +símbolo de Hermann-Mauguin). Selecione um ou mais; cada +grupo selecionado é pesquisado. Seleção múltipla suportada. + + + Fórmula química (empírica/reduzida, p. ex. +'Ti O2'). Analisada para preencher as contagens de átomos +por elemento e o número de unidades de fórmula Z. + + + Número de unidades de fórmula por célula unitária, Z +(mínimo 1). Multiplica a fórmula para +dar a contagem total de átomos por célula unitária. + + + Somente leitura: composição atômica total na +célula unitária (fórmula vezes Z). Atualiza-se +automaticamente quando a fórmula ou Z muda. + + + Fonte e comprimento de onda de raios X usados +para converter distâncias interplanares em ângulos e +para calcular as intensidades de difração. + + + Distância interplanar (Å) de um pico a adicionar à +tabela pelo botão Add Peak. + + + Intensidade de difração relativa (rel %) do +pico a adicionar. As intensidades são normalizadas +ao pico mais forte para o fator R. + + + Adiciona a distância interplanar e a intensidade inseridas como +uma nova linha na tabela de picos de difração. + + + Recalcula os índices hkl (de Miller) de todos os +picos a partir da célula e do grupo espacial atuais. + + + (Depuração) Importa picos do texto separado por +tabulações da área de transferência (coluna 0 = d, coluna +4 = intensidade), substituindo a tabela de picos. + + + Picos de difração observados. Use a coluna Check para +incluir um pico na pesquisa e o botão Delete para +remover uma linha; a coluna Index mostra o hkl atribuído. + + + Combina reflexões cujos ângulos de difração +diferem por menos do que o limiar de ângulo abaixo. + + + Limiar de ângulo em graus (0-2). Reflexões mais próximas +que isto em 2theta são combinadas em um único pico. + + + Combina reflexões por um limiar de energia +em vez de um limiar de ângulo (nota: o ramo de +energia pode estar inativo no código atual). + + + Limiar de energia em elétron-volts +(0-10) para combinar picos (efetivo +apenas no modo de limiar de energia). + + + Probabilidade (%) de gerar um novo arranjo atômico +aleatório a cada passo de Monte Carlo. As três +probabilidades são autonormalizadas para totalizar 100%. + + + Probabilidade (%) do cruzamento do algoritmo genético +que hibridiza dois candidatos existentes. +Autonormalizada com as outras duas para 100%. + + + Probabilidade (%) de 'shaking', isto é, perturbar +ligeiramente as posições atômicas de um candidato +existente. Autonormalizada para totalizar 100%. + + + Tolerância (%) sobre a soma dos raios iônicos usada +para rejeitar posições atômicas que se sobrepõem. +Valores menores rejeitam arranjos mais aglomerados. + + + Número de threads de trabalho paralelos para a +pesquisa (1-16). Valores maiores usam mais núcleos de CPU. + + + Iniciar uma nova busca de estrutura do zero +(limpa os candidatos anteriores). +Durante a execução, clique para parar a busca. + + + Retoma a pesquisa usando a lista de candidatos atual +como população inicial, em vez de limpá-la. + + + Candidatos de estrutura encontrados, ordenados pelo fator R. +Residual = R; Info lista grupo espacial, sítios de Wyckoff +e coordenadas fracionárias. Clique em uma linha para enviá-la +à janela Crystal e copiá-la para a área de transferência. + + + Gráfico da convergência do fator R durante a pesquisa. + + diff --git a/PDIndexer/FormAtomicPositionFinder.resx b/PDIndexer/FormAtomicPositionFinder.resx index c8f7a3a..932d333 100644 --- a/PDIndexer/FormAtomicPositionFinder.resx +++ b/PDIndexer/FormAtomicPositionFinder.resx @@ -211,8 +211,8 @@ search (1-16). Higher values use more CPU cores. Start a new structure search from scratch -(clears previous candidates). While running it -shows 'Stop!' and stops the search when clicked. +(clears previous candidates). +While running, click to stop the search. Resume the search using the current candidate list diff --git a/PDIndexer/FormAtomicPositionFinder.ru.resx b/PDIndexer/FormAtomicPositionFinder.ru.resx new file mode 100644 index 0000000..cb2c672 --- /dev/null +++ b/PDIndexer/FormAtomicPositionFinder.ru.resx @@ -0,0 +1,204 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Кристаллическая система (от триклинной до кубической). Выбор +ограничивает редактируемые параметры ячейки +и выводит список подходящих пространственных групп. + + + Длина ребра a элементарной ячейки (Å). Для +высокосимметричных систем b и c автоматически связаны с a. + + + Длина ребра b элементарной ячейки (Å). Становится +только для чтения и равной a для тетрагональной, +тригональной, гексагональной и кубической систем. + + + Длина ребра c элементарной ячейки (Å). Становится +только для чтения и равной a для кубической системы. + + + Угол ячейки α (градусы). Автоматически +фиксируется (например, на 90) согласно кристаллической системе. + + + Угол ячейки β (градусы). Автоматически фиксируется на +90 для ромбической и более высокосимметричных систем. + + + Угол ячейки γ (градусы). Автоматически фиксируется на 120 для +тригональной/гексагональной, на 90 для прочих высокосимметричных систем. + + + Пространственные группы-кандидаты (номер.подномер: +символ Германа–Могена). Выберите одну или несколько; по каждой +выбранной группе выполняется поиск. Поддерживается множественный выбор. + + + Химическая формула (эмпирическая/приведённая, например +'Ti O2'). Разбирается для заполнения числа атомов +каждого элемента и числа формульных единиц Z. + + + Число формульных единиц на элементарную ячейку, Z +(минимум 1). Умножается на формулу и даёт +полное число атомов в элементарной ячейке. + + + Только для чтения: полный атомный состав в +элементарной ячейке (формула на Z). Обновляется +автоматически при изменении формулы или Z. + + + Рентгеновский источник и длина волны, используемые +для преобразования межплоскостных расстояний в углы и +для расчёта интенсивностей дифракции. + + + Межплоскостное расстояние (Å) рефлекса для добавления в +таблицу кнопкой Add Peak. + + + Относительная интенсивность дифракции (rel %) +добавляемого рефлекса. Интенсивности нормируются +на сильнейший рефлекс для R-фактора. + + + Добавить введённые межплоскостное расстояние и интенсивность как +новую строку в таблицу дифракционных рефлексов. + + + Пересчитать индексы hkl (Миллера) для всех +рефлексов по текущей ячейке и пространственной группе. + + + (Отладка) Импорт рефлексов из буфера обмена в виде +текста с табуляцией (столбец 0 = d, столбец +4 = интенсивность) с заменой таблицы рефлексов. + + + Наблюдаемые дифракционные рефлексы. Столбец Check включает +рефлекс в поиск, а кнопка Delete удаляет +строку; столбец Index показывает назначенные hkl. + + + Объединять рефлексы, углы дифракции которых +различаются менее чем на порог угла ниже. + + + Порог угла в градусах (0-2). Рефлексы, расположенные ближе +этого по 2theta, объединяются в один рефлекс. + + + Объединять рефлексы по порогу энергии +вместо порога угла (примечание: ветвь по энергии +может быть неактивна в текущем коде). + + + Порог энергии в электрон-вольтах +(0-10) для объединения рефлексов (действует +только в режиме порога энергии). + + + Вероятность (%) создания совершенно нового случайного +расположения атомов на каждом шаге Монте-Карло. Три +вероятности автоматически нормируются до 100%. + + + Вероятность (%) скрещивания (генетический алгоритм), +объединяющего двух существующих кандидатов. +Автоматически нормируется с двумя другими до 100%. + + + Вероятность (%) 'встряхивания', т. е. лёгкого +возмущения позиций атомов существующего +кандидата. Автоматически нормируется до 100%. + + + Допуск (%) на сумму ионных радиусов, используемый +для отбраковки перекрывающихся позиций атомов. +Меньшие значения отбраковывают более тесные расположения. + + + Число параллельных рабочих потоков для +поиска (1-16). Большие значения используют больше ядер CPU. + + + Начать новый поиск структуры с нуля +(очищает предыдущие кандидаты). +Во время выполнения нажмите, чтобы остановить поиск. + + + Продолжить поиск, используя текущий список кандидатов +как стартовую популяцию, не очищая его. + + + Найденные кандидаты структуры, отсортированные по R-фактору. +Residual = R; Info перечисляет пространственную группу, позиции Вайкоффа +и дробные координаты. Щёлкните строку, чтобы отправить её +в форму Crystal и скопировать в буфер обмена. + + + График сходимости R-фактора в ходе поиска. + + diff --git a/PDIndexer/FormAtomicPositionFinder.zh-Hans.resx b/PDIndexer/FormAtomicPositionFinder.zh-Hans.resx new file mode 100644 index 0000000..4ea770a --- /dev/null +++ b/PDIndexer/FormAtomicPositionFinder.zh-Hans.resx @@ -0,0 +1,204 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 晶系（三斜至立方）。选择某一晶系会 +约束可编辑的晶胞参数，并列出 +相匹配的空间群。 + + + 晶胞边长 a（Å）。对于高对称性 +晶系，b 和 c 自动与 a 关联。 + + + 晶胞边长 b（Å）。在四方、三方、 +六方和立方晶系中变为只读并 +等于 a。 + + + 晶胞边长 c（Å）。在立方晶系中 +变为只读并等于 a。 + + + 晶胞角 alpha（度）。根据晶系 +自动固定（例如固定为 90）。 + + + 晶胞角 beta（度）。在正交及更高 +对称性晶系中自动固定为 90。 + + + 晶胞角 gamma（度）。三方/六方晶系自动固定为 120， +其他高对称性晶系固定为 90。 + + + 候选空间群（编号.子编号: +Hermann-Mauguin 符号）。选择一个或多个；每个 +选中的空间群都会被搜索。支持多选。 + + + 化学式（经验式/最简式，例如 +'Ti O2'）。解析后用于填充各元素的原子 +数及化学式单位数 Z。 + + + 每个晶胞内的化学式单位数 Z +（最小为 1）。将化学式乘以该值 +得到每个晶胞内的总原子数。 + + + 只读：晶胞内的总原子组成 +（化学式乘以 Z）。当化学式或 Z +改变时自动更新。 + + + X射线波源及波长，用于 +将晶面间距转换为角度并 +计算衍射强度。 + + + 通过 Add Peak 按钮添加到表格的 +衍射峰的晶面间距（Å）。 + + + 待添加峰的相对衍射强度（rel %）。 +计算 R 因子时强度会以最强峰 +进行归一化。 + + + 将输入的晶面间距和强度作为 +新行添加到衍射峰表格中。 + + + 根据当前晶胞和空间群，重新计算 +所有峰的 hkl（密勒）指数。 + + + （调试）从剪贴板的制表符分隔 +文本导入峰（第 0 列=d，第 +4 列=强度），并替换峰表格。 + + + 观测衍射峰。使用 Check 列将某峰 +纳入搜索，使用 Delete 按钮删除某行； +Index 列显示已指派的 hkl。 + + + 合并衍射角度之差小于下方 +角度阈值的衍射。 + + + 角度阈值，单位为度（0-2）。2theta 比该值 +更接近的衍射会被合并为一个峰。 + + + 按能量阈值而非角度阈值合并 +衍射（注：在当前代码中能量 +分支可能未启用）。 + + + 用于合并峰的能量阈值，单位为电子伏特 +（0-10）（仅在能量阈值模式下 +有效）。 + + + 每个蒙特卡洛步骤生成全新随机 +原子排布的概率（%）。三个概率 +会自动归一化使总和为 100%。 + + + 对两个现有候选进行杂交的遗传 +算法交叉的概率（%）。 +与另外两个一起自动归一化为 100%。 + + + '摇动'（即对现有候选的原子位置 +稍作扰动）的概率（%）。 +自动归一化使总和为 100%。 + + + 用于剔除重叠原子位置的离子半径 +之和的容差（%）。 +值越小，越多地剔除拥挤的排布。 + + + 搜索使用的并行工作线程数 +（1-16）。值越大使用的 CPU 核心越多。 + + + 从头开始新的结构搜索 +（清除之前的候选项）。 +运行时点击可停止搜索。 + + + 使用当前候选列表作为初始种群 +继续搜索，而非清除它。 + + + 按 R 因子排序的已找到结构候选。 +Residual = R；Info 列出空间群、维科夫位置 +和分数坐标。点击某行可将其发送 +至 Crystal 窗体并复制到剪贴板。 + + + 搜索过程中 R 因子收敛的曲线图。 + + diff --git a/PDIndexer/FormAtomicPositionFinder.zh-Hant.resx b/PDIndexer/FormAtomicPositionFinder.zh-Hant.resx new file mode 100644 index 0000000..dae38b7 --- /dev/null +++ b/PDIndexer/FormAtomicPositionFinder.zh-Hant.resx @@ -0,0 +1,204 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 晶系（三斜至立方）。選擇某一 +晶系會限制可編輯的晶胞參數， +並列出對應的空間群。 + + + 晶胞邊長 a（Å）。對於高對稱 +晶系，b 與 c 會自動連動至 a。 + + + 晶胞邊長 b（Å）。在四方、三方、 +六方與立方晶系中會變為唯讀 +並等於 a。 + + + 晶胞邊長 c（Å）。在立方晶系中 +會變為唯讀並等於 a。 + + + 晶胞角 alpha（度）。會依晶系 +自動固定（例如固定為 90）。 + + + 晶胞角 beta（度）。在斜方及更高對稱 +晶系中會自動固定為 90。 + + + 晶胞角 gamma（度）。三方/六方晶系自動固定為 120， +其他高對稱晶系固定為 90。 + + + 候選空間群（編號.副編號： +Hermann-Mauguin 符號）。可選一個或多個；每個 +選取的空間群都會進行搜尋。支援多選。 + + + 化學式（最簡組成式，例如 +'Ti O2'）。解析後填入各元素的原子數 +與式單位數 Z。 + + + 每晶胞的式單位數 Z +（最小 1）。將化學式乘以此值 +即得每晶胞的總原子數。 + + + 唯讀：晶胞內的總原子組成 +（化學式乘以 Z）。當化學式或 Z +變更時會自動更新。 + + + 用於將晶面間距轉換為角度 +以及計算繞射強度的 +X射線波源與波長。 + + + 要透過 Add Peak 按鈕加入表中之 +繞射峰的晶面間距 d（Å）。 + + + 要加入之繞射峰的相對繞射強度（rel %）。 +計算 R 因子時強度會以最強峰 +正規化。 + + + 將輸入的晶面間距與強度 +以新列加入繞射峰表中。 + + + 依目前晶胞與空間群為所有繞射峰 +重新計算 hkl（米勒）指數。 + + + （除錯用）從剪貼簿的定位字元分隔 +文字（第 0 欄=d，第 4 欄=強度）匯入 +繞射峰，並取代繞射峰表。 + + + 觀測到的繞射峰。以 Check 欄將繞射峰 +納入搜尋，以 Delete 按鈕移除一列； +Index 欄顯示指派的 hkl。 + + + 將繞射角差異小於下方角度閾值的 +反射併合為一。 + + + 角度閾值，單位為度（0-2）。2theta 差異 +小於此值的反射會併合為一個繞射峰。 + + + 以能量閾值取代角度閾值來併合 +反射（注意：能量分支在目前程式碼中 +可能未啟用）。 + + + 用於併合繞射峰的能量閾值， +單位為電子伏特（0-10）（僅在 +能量閾值模式中有效）。 + + + 每個蒙地卡羅步驟產生全新隨機 +原子排列的機率（%）。三個機率 +會自動正規化使總和為 100%。 + + + 基因演算法交叉的機率（%）， +用以雜交兩個現有候選。 +會與其他兩者自動正規化為 100%。 + + + 'shaking' 的機率（%），即略微 +擾動現有候選的原子位置。 +會自動正規化使總和為 100%。 + + + 用於排除重疊原子位置之離子半徑和 +的容許係數（%）。 +數值越小，越會排除過於密集的排列。 + + + 搜尋使用的平行工作執行緒數 +（1-16）。數值越大使用越多 CPU 核心。 + + + 從頭開始新的結構搜尋 +（清除先前的候選項）。 +執行時點擊可停止搜尋。 + + + 以目前的候選清單作為起始族群 +繼續搜尋，而非清除它。 + + + 依 R 因子排序的已找到結構候選。 +Residual = R；Info 列出空間群、維科夫位置 +與分率座標。點選某列即可將其送至 +Crystal 表單並複製到剪貼簿。 + + + 搜尋過程中 R 因子收斂的圖表。 + + diff --git a/PDIndexer/FormCellFinder.Designer.cs b/PDIndexer/FormCellFinder.Designer.cs index f8a94a8..3a330e9 100644 --- a/PDIndexer/FormCellFinder.Designer.cs +++ b/PDIndexer/FormCellFinder.Designer.cs @@ -920,7 +920,8 @@ private void InitializeComponent() buttonAddPeak.Location = new System.Drawing.Point(217, 15); buttonAddPeak.Margin = new System.Windows.Forms.Padding(3, 4, 3, 4); buttonAddPeak.Name = "buttonAddPeak"; - buttonAddPeak.Size = new System.Drawing.Size(97, 33); + //buttonAddPeak.Size = new System.Drawing.Size(97, 33); // 260626Cl i18n overflow: 旧幅 + buttonAddPeak.Size = new System.Drawing.Size(137, 33); // 260626Cl i18n overflow: de等の長い訳に合わせ拡幅 buttonAddPeak.TabIndex = 1; buttonAddPeak.Text = "↓ Add Peak ↓"; buttonAddPeak.UseVisualStyleBackColor = false; @@ -1114,7 +1115,8 @@ private void InitializeComponent() button1.Location = new System.Drawing.Point(259, 610); button1.Margin = new System.Windows.Forms.Padding(3, 4, 3, 4); button1.Name = "button1"; - button1.Size = new System.Drawing.Size(77, 29); + //button1.Size = new System.Drawing.Size(77, 29); // 260626Cl i18n overflow: 旧幅 + button1.Size = new System.Drawing.Size(104, 29); // 260626Cl i18n overflow: ru「Возобновить!」に合わせ拡幅 button1.TabIndex = 1; button1.Text = "Resume!"; button1.UseVisualStyleBackColor = true; diff --git a/PDIndexer/FormCellFinder.cs b/PDIndexer/FormCellFinder.cs index c9df478..8c9efe7 100644 --- a/PDIndexer/FormCellFinder.cs +++ b/PDIndexer/FormCellFinder.cs @@ -122,6 +122,7 @@ public FormCellFinder() { InitializeComponent(); HelpPage = "6-fitting-diffraction-peaks"; //260604Cl 追加: F1で該当オンラインマニュアルを開く + buttonFind.Text = PdiText.Find; //260625Cl 追加: 探索ボタンの idle ラベルを現 UI カルチャ訳で初期化 (Designer 既定 "Find!" を上書き。実行中は Stop! にトグル) comboBoxReliability.SelectedIndex = 0; comboBoxCrystalSystem.SelectedIndex = 0; comboBoxX.SelectedIndex = 0; @@ -155,9 +156,11 @@ private void dataGridView1_CellContentClick(object sender, DataGridViewCellEvent dgv.Rows.RemoveAt(e.RowIndex); } + private bool isFinding = false; //260625Cl 追加: ボタンラベル文字列での状態判定を bool へ分離 (多言語化でラベルを訳すと "Find!"/"Stop!" 比較が壊れるため) + private void buttonFind_Click(object sender, EventArgs e) { - if (buttonFind.Text == "Find!") + if (!isFinding) //260625Cl 旧: if (buttonFind.Text == "Find!") { //まずクリアする dataSet1.Tables[1].Clear(); @@ -194,7 +197,8 @@ private void buttonFind_Click(object sender, EventArgs e) } if (unk > high.Count + medium.Count + low.Count) return; - buttonFind.Text = "Stop!"; + isFinding = true; //260625Cl 追加 + buttonFind.Text = PdiText.Stop; //260625Cl 旧: buttonFind.Text = "Stop!"; backgroundWorker.RunWorkerAsync(new FindCondition( @@ -207,7 +211,8 @@ private void buttonFind_Click(object sender, EventArgs e) } else { - buttonFind.Text = "Find!"; + isFinding = false; //260625Cl 追加 + buttonFind.Text = PdiText.Find; //260625Cl 旧: buttonFind.Text = "Find!"; backgroundWorker.CancelAsync(); } } @@ -816,7 +821,7 @@ private void backgroundWorker_ProgressChanged(object sender, ProgressChangedEven for (int i = 0; i < candidates.Length; i++) dataSet1.Tables[1].Rows.Add(candidates[i].GenerateRow()); - toolStripStatusLabelTryNumber.Text = "Try Number: " + e.ProgressPercentage.ToString(); + toolStripStatusLabelTryNumber.Text = string.Format(PdiText.TryNumber, e.ProgressPercentage); //260625Cl 旧: "Try Number: " + e.ProgressPercentage.ToString() DrawDistributionMap(); this.Refresh(); Application.DoEvents(); diff --git a/PDIndexer/FormCellFinder.de.resx b/PDIndexer/FormCellFinder.de.resx new file mode 100644 index 0000000..7cf4a6c --- /dev/null +++ b/PDIndexer/FormCellFinder.de.resx @@ -0,0 +1,154 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Zu durchsuchendes Kristallsystem. Legt die Anzahl der freien +Gitterparameter fest (triklin=6 ... kubisch=1); weniger +Unbekannte bedeuten eine schnellere, stärker eingegrenzte Suche. + + + Untergrenze der Achsenlänge a (Å) für die Suche. +Kandidaten mit a außerhalb dieses Bereichs werden verworfen. + + + Obergrenze der Achsenlänge a (Å) für die Suche. + + + Untergrenze der Achsenlänge b (Å) für die Suche. + + + Obergrenze der Achsenlänge b (Å) für die Suche. + + + Untergrenze der Achsenlänge c (Å) für die Suche. + + + Obergrenze der Achsenlänge c (Å) für die Suche. + + + Untergrenze des Achsenwinkels +alpha (Grad) für die Suche. + + + Obergrenze des Achsenwinkels alpha (Grad, max. 180). + + + Untergrenze des Achsenwinkels +beta (Grad) für die Suche. + + + Obergrenze des Achsenwinkels beta (Grad, max. 180). + + + Untergrenze des Achsenwinkels +gamma (Grad) für die Suche. + + + Obergrenze des Achsenwinkels gamma (Grad, max. 180). + + + Strahlungsart und Wellenlänge zur Umrechnung der +beobachteten d-Werte (Standard Cu Kalpha1, 0.15418 nm). + + + Beobachteter d-Wert (Å) des Reflexes, der zur Liste unten hinzugefügt wird. + + + Zuverlässigkeit des hinzuzufügenden Reflexes +(High/Medium/Low); gewichtet die +Anpassung der kleinsten Quadrate (High=1, Medium=0.5, Low=0.1). + + + Fügt den eingegebenen d-Wert und die Zuverlässigkeit +als neue Zeile in die Reflexliste ein. + + + Bearbeitbare Liste beobachteter Reflexe: 'Use for Calc. +' aktivieren, Zuverlässigkeit und d_obs setzen; Delete entfernt eine Zeile. +Indizierte h k l, d_calc und diff erscheinen nach einer Suche. + + + Automatische Indizierungssuche starten. +Während des Laufs erneut klicken, um abzubrechen. + + + Setzt die Suche unter Beibehaltung der aktuellen Kandidaten fort, +statt sie zu löschen (nutzt den Find-Handler). + + + Kandidatenzellen (beste 300), sortiert nach R; eine Zeile +anklicken, um deren hkl-Indizierung auf die Reflexliste +anzuwenden und sie auf der Karte hervorzuheben. SigmadQ und +R sind Gütemaße (kleiner ist besser). + + + Gitterparameter (a/b/c/alpha/beta/gamma), +der auf der X-Achse der Verteilungskarte dargestellt wird. + + + Gitterparameter (a/b/c/alpha/beta/gamma), +der auf der Y-Achse der Verteilungskarte dargestellt wird. + + + Streukarte der Kandidatenzellen im gewählten X-Y- +Parameterraum, eingefärbt nach R (Gütemaß). + + diff --git a/PDIndexer/FormCellFinder.es.resx b/PDIndexer/FormCellFinder.es.resx new file mode 100644 index 0000000..cce6a73 --- /dev/null +++ b/PDIndexer/FormCellFinder.es.resx @@ -0,0 +1,154 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Sistema cristalino a buscar. Fija el número de parámetros +de celda libres (triclínico=6 ... cúbico=1); menos +incógnitas implica una búsqueda más rápida y restringida. + + + Límite inferior de la longitud del eje a (Å) para la búsqueda. +Los candidatos con a fuera de este intervalo se rechazan. + + + Límite superior de la longitud del eje a (Å) para la búsqueda. + + + Límite inferior de la longitud del eje b (Å) para la búsqueda. + + + Límite superior de la longitud del eje b (Å) para la búsqueda. + + + Límite inferior de la longitud del eje c (Å) para la búsqueda. + + + Límite superior de la longitud del eje c (Å) para la búsqueda. + + + Límite inferior del ángulo interaxial +alpha (grados) para la búsqueda. + + + Límite superior del ángulo interaxial alpha (grados, máx. 180). + + + Límite inferior del ángulo interaxial +beta (grados) para la búsqueda. + + + Límite superior del ángulo interaxial beta (grados, máx. 180). + + + Límite inferior del ángulo interaxial +gamma (grados) para la búsqueda. + + + Límite superior del ángulo interaxial gamma (grados, máx. 180). + + + Fuente de radiación y longitud de onda usadas para convertir +las distancias interplanares observadas (predet. Cu Kalpha1, 0.15418 nm). + + + Distancia interplanar observada (Å) del pico a añadir a la lista inferior. + + + Fiabilidad del pico que se añade +(High/Medium/Low); pondera el ajuste por +mínimos cuadrados (High=1, Medium=0.5, Low=0.1). + + + Añadir la distancia interplanar y la fiabilidad introducidas +como una nueva fila en la lista de picos. + + + Lista editable de picos observados: marque 'Use for Calc. +', fije la fiabilidad y d_obs; Delete elimina una fila. +Los h k l indexados, d_calc y diff aparecen tras una búsqueda. + + + Iniciar la búsqueda de indexación automática. +Durante la ejecución, haga clic de nuevo para cancelarla. + + + Reanuda la búsqueda conservando los candidatos actuales +en lugar de borrarlos (comparte el manejador de Find). + + + Celdas candidatas (mejores 300) ordenadas por R; haga clic +en una fila para aplicar su indexación hkl a la lista +de picos y resaltarla en el mapa. SigmadQ y +R son figuras de mérito (menor es mejor). + + + Parámetro de celda (a/b/c/alpha/beta/gamma) +representado en el eje X del mapa de distribución. + + + Parámetro de celda (a/b/c/alpha/beta/gamma) +representado en el eje Y del mapa de distribución. + + + Mapa de dispersión de las celdas candidatas en el espacio +de parámetros X-Y elegido, coloreado por R (figura de mérito). + + diff --git a/PDIndexer/FormCellFinder.fr.resx b/PDIndexer/FormCellFinder.fr.resx new file mode 100644 index 0000000..670a1b1 --- /dev/null +++ b/PDIndexer/FormCellFinder.fr.resx @@ -0,0 +1,154 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Système cristallin à rechercher. Définit le nombre de +paramètres de maille libres (triclinique=6 ... cubique=1) ; +moins d'inconnues signifie une recherche plus rapide et plus contrainte. + + + Borne inférieure de la longueur de l'axe a (Å) pour la recherche. +Les candidats dont a est hors de cette plage sont rejetés. + + + Borne supérieure de la longueur de l'axe a (Å) pour la recherche. + + + Borne inférieure de la longueur de l'axe b (Å) pour la recherche. + + + Borne supérieure de la longueur de l'axe b (Å) pour la recherche. + + + Borne inférieure de la longueur de l'axe c (Å) pour la recherche. + + + Borne supérieure de la longueur de l'axe c (Å) pour la recherche. + + + Borne inférieure de l'angle interaxial +alpha (degrés) pour la recherche. + + + Borne supérieure de l'angle interaxial alpha (degrés, max 180). + + + Borne inférieure de l'angle interaxial +beta (degrés) pour la recherche. + + + Borne supérieure de l'angle interaxial beta (degrés, max 180). + + + Borne inférieure de l'angle interaxial +gamma (degrés) pour la recherche. + + + Borne supérieure de l'angle interaxial gamma (degrés, max 180). + + + Source de rayonnement et longueur d'onde utilisées pour convertir +les distances interréticulaires observées (par défaut Cu Kalpha1, 0.15418 nm). + + + Distance interréticulaire observée (Å) du pic à ajouter à la liste ci-dessous. + + + Fiabilité du pic en cours d'ajout +(High/Medium/Low) ; pondère l'ajustement +par moindres carrés (High=1, Medium=0.5, Low=0.1). + + + Ajoute la distance interréticulaire et la fiabilité saisies +comme nouvelle ligne dans la liste des pics. + + + Liste modifiable des pics observés : cochez 'Use for Calc. +', définissez la fiabilité et d_obs ; Delete supprime une ligne. +Les h k l indexés, d_calc et diff apparaissent après une recherche. + + + Lancer la recherche d'indexation automatique. +Pendant l'exécution, cliquez de nouveau pour l'annuler. + + + Reprend la recherche en conservant les candidats actuels +au lieu de les effacer (partage le gestionnaire Find). + + + Mailles candidates (300 meilleures) triées par R ; cliquez +sur une ligne pour appliquer son indexation hkl à la liste +des pics et la mettre en évidence sur la carte. SigmadQ et +R sont des facteurs de mérite (plus petit est meilleur). + + + Paramètre de maille (a/b/c/alpha/beta/gamma) +tracé sur l'axe X de la carte de distribution. + + + Paramètre de maille (a/b/c/alpha/beta/gamma) +tracé sur l'axe Y de la carte de distribution. + + + Carte de dispersion des mailles candidates dans l'espace de +paramètres X-Y choisi, colorée selon R (facteur de mérite). + + diff --git a/PDIndexer/FormCellFinder.it.resx b/PDIndexer/FormCellFinder.it.resx new file mode 100644 index 0000000..a3cbe1a --- /dev/null +++ b/PDIndexer/FormCellFinder.it.resx @@ -0,0 +1,154 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Sistema cristallino da cercare. Imposta il numero di +parametri di cella liberi (triclino=6 ... cubico=1); meno +incognite significa una ricerca più rapida e più vincolata. + + + Limite inferiore della lunghezza dell'asse a (Å) per la ricerca. +I candidati con a fuori da questo intervallo vengono scartati. + + + Limite superiore della lunghezza dell'asse a (Å) per la ricerca. + + + Limite inferiore della lunghezza dell'asse b (Å) per la ricerca. + + + Limite superiore della lunghezza dell'asse b (Å) per la ricerca. + + + Limite inferiore della lunghezza dell'asse c (Å) per la ricerca. + + + Limite superiore della lunghezza dell'asse c (Å) per la ricerca. + + + Limite inferiore dell'angolo interassiale +alpha (gradi) per la ricerca. + + + Limite superiore dell'angolo interassiale alpha (gradi, max 180). + + + Limite inferiore dell'angolo interassiale +beta (gradi) per la ricerca. + + + Limite superiore dell'angolo interassiale beta (gradi, max 180). + + + Limite inferiore dell'angolo interassiale +gamma (gradi) per la ricerca. + + + Limite superiore dell'angolo interassiale gamma (gradi, max 180). + + + Sorgente di radiazione e lunghezza d'onda usate per convertire +le distanze interplanari d osservate (predefinito Cu Kalpha1, 0.15418 nm). + + + Distanza interplanare d (Å) osservata del picco da aggiungere all'elenco sotto. + + + Affidabilità del picco da aggiungere +(High/Medium/Low); pesa l'adattamento +ai minimi quadrati (High=1, Medium=0.5, Low=0.1). + + + Aggiunge la distanza interplanare d e l'affidabilità inserite +come nuova riga nell'elenco dei picchi. + + + Elenco modificabile dei picchi osservati: seleziona 'Use for Calc. +', imposta affidabilità e d_obs; Elimina rimuove una riga. +h k l indicizzati, d_calc e diff compaiono dopo una ricerca. + + + Avvia la ricerca di indicizzazione automatica. +Durante l'esecuzione, fai di nuovo clic per annullarla. + + + Riprende la ricerca mantenendo i candidati attuali +anziché cancellarli (condivide il gestore di Find). + + + Celle candidate (le migliori 300) ordinate per R; fai clic +su una riga per applicare la sua indicizzazione hkl all'elenco +dei picchi ed evidenziarla sulla mappa. SigmadQ e +R sono indici di merito (più piccolo è meglio). + + + Parametro di cella (a/b/c/alpha/beta/gamma) +rappresentato sull'asse X della mappa di distribuzione. + + + Parametro di cella (a/b/c/alpha/beta/gamma) +rappresentato sull'asse Y della mappa di distribuzione. + + + Mappa a dispersione delle celle candidate nello spazio dei +parametri X-Y scelto, colorata per R (indice di merito). + + diff --git a/PDIndexer/FormCellFinder.ja.resx b/PDIndexer/FormCellFinder.ja.resx index 35fad86..ff734e3 100644 --- a/PDIndexer/FormCellFinder.ja.resx +++ b/PDIndexer/FormCellFinder.ja.resx @@ -17,15 +17,6 @@ 2.0 System.Resources.ResXResourceReader, System.Windows.Forms, ... System.Resources.ResXResourceWriter, System.Windows.Forms, ... - this is my long stringthis is a comment - Blue - - [base64 mime encoded serialized .NET Framework object] - - - [base64 mime encoded string representing a byte array form of the .NET Framework object] - This is a comment - There are any number of "resheader" rows that contain simple name/value pairs. @@ -180,8 +171,8 @@ Medium=0.5, Low=0.1）に反映します。 ます。探索後は h k l・d_calc・diff が表示されます。 - 自動指数付け探索を開始します。実行中はラベル -が 'Stop!' に変わり、再クリックで中止します。 + 自動指数付け検索を開始します。 +実行中にもう一度クリックすると中止します。 Find と同じ処理で探索を再開します diff --git a/PDIndexer/FormCellFinder.ko.resx b/PDIndexer/FormCellFinder.ko.resx new file mode 100644 index 0000000..024d1a0 --- /dev/null +++ b/PDIndexer/FormCellFinder.ko.resx @@ -0,0 +1,154 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 검색할 결정계입니다. 자유로운 격자 상수의 +개수를 결정하며(삼사정계=6 … 입방정계=1), 미지수가 +적을수록 더 빠르고 더 제약된 검색이 됩니다. + + + 검색에 사용할 축 길이 a (Å)의 하한입니다. +이 범위를 벗어난 a를 가진 후보는 기각됩니다. + + + 검색에 사용할 축 길이 a (Å)의 상한입니다. + + + 검색에 사용할 축 길이 b (Å)의 하한입니다. + + + 검색에 사용할 축 길이 b (Å)의 상한입니다. + + + 검색에 사용할 축 길이 c (Å)의 하한입니다. + + + 검색에 사용할 축 길이 c (Å)의 상한입니다. + + + 검색에 사용할 축간각 +alpha (도)의 하한입니다. + + + 검색에 사용할 축간각 alpha (도, 최대 180)의 상한입니다. + + + 검색에 사용할 축간각 +beta (도)의 하한입니다. + + + 검색에 사용할 축간각 beta (도, 최대 180)의 상한입니다. + + + 검색에 사용할 축간각 +gamma (도)의 하한입니다. + + + 검색에 사용할 축간각 gamma (도, 최대 180)의 상한입니다. + + + 관측된 면간 거리를 변환하는 데 사용하는 +방사선원과 파장입니다(기본값 Cu Kalpha1, 0.15418 nm). + + + 아래 목록에 추가할 피크의 관측 면간 거리(Å)입니다. + + + 추가할 피크의 신뢰도 +(High/Medium/Low)입니다. 최소제곱 +적합의 가중치에 반영됩니다(High=1, Medium=0.5, Low=0.1). + + + 입력한 면간 거리와 신뢰도를 +피크 목록에 새 행으로 추가합니다. + + + 관측된 피크의 편집 가능한 목록입니다. 'Use for Calc. +'를 체크하고 신뢰도와 d_obs를 설정하며, Delete로 행을 삭제합니다. +색인된 h k l, d_calc, diff는 검색 후 표시됩니다. + + + 자동 지수화 검색을 시작합니다. +실행 중 다시 클릭하면 취소됩니다. + + + 현재 후보를 지우지 않고 유지한 채 +검색을 재개합니다(Find 핸들러를 공유함). + + + R로 정렬된 후보 격자(상위 300개)입니다. 행을 +클릭하면 해당 hkl 색인을 피크 목록에 +적용하고 지도에서 강조합니다. SigmadQ와 +R은 적합도 지표입니다(작을수록 좋음). + + + 분포도의 X축에 표시할 +격자 상수(a/b/c/alpha/beta/gamma)입니다. + + + 분포도의 Y축에 표시할 +격자 상수(a/b/c/alpha/beta/gamma)입니다. + + + 선택한 X-Y 파라미터 공간에서 후보 격자의 +산점도이며, R(적합도 지표)로 색을 입힙니다. + + diff --git a/PDIndexer/FormCellFinder.pt.resx b/PDIndexer/FormCellFinder.pt.resx new file mode 100644 index 0000000..f06cfc1 --- /dev/null +++ b/PDIndexer/FormCellFinder.pt.resx @@ -0,0 +1,154 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Sistema cristalino a pesquisar. Define o número de +parâmetros de rede livres (triclínico=6 ... cúbico=1); menos +incógnitas significa uma pesquisa mais rápida e mais restrita. + + + Limite inferior do comprimento do eixo a (Å) para a pesquisa. +Candidatos com a fora deste intervalo são rejeitados. + + + Limite superior do comprimento do eixo a (Å) para a pesquisa. + + + Limite inferior do comprimento do eixo b (Å) para a pesquisa. + + + Limite superior do comprimento do eixo b (Å) para a pesquisa. + + + Limite inferior do comprimento do eixo c (Å) para a pesquisa. + + + Limite superior do comprimento do eixo c (Å) para a pesquisa. + + + Limite inferior do ângulo interaxial +alpha (graus) para a pesquisa. + + + Limite superior do ângulo interaxial alpha (graus, máx. 180). + + + Limite inferior do ângulo interaxial +beta (graus) para a pesquisa. + + + Limite superior do ângulo interaxial beta (graus, máx. 180). + + + Limite inferior do ângulo interaxial +gamma (graus) para a pesquisa. + + + Limite superior do ângulo interaxial gamma (graus, máx. 180). + + + Fonte de radiação e comprimento de onda usados para converter +as distâncias interplanares observadas (padrão Cu Kalpha1, 0.15418 nm). + + + Distância interplanar observada (Å) do pico a adicionar à lista abaixo. + + + Confiabilidade do pico sendo adicionado +(High/Medium/Low); pondera o ajuste +por mínimos quadrados (High=1, Medium=0.5, Low=0.1). + + + Adiciona a distância interplanar e a confiabilidade inseridas +como uma nova linha na lista de picos. + + + Lista editável de picos observados: marque 'Use for Calc. +', defina a confiabilidade e d_obs; Delete remove uma linha. +Os h k l indexados, d_calc e diff aparecem após uma pesquisa. + + + Iniciar a busca de indexação automática. +Durante a execução, clique novamente para cancelá-la. + + + Retoma a pesquisa mantendo os candidatos atuais +em vez de limpá-los (reutiliza o handler de Find). + + + Células candidatas (melhores 300) ordenadas por R; clique +em uma linha para aplicar sua indexação hkl à lista de +picos e destacá-la no mapa. SigmadQ e +R são figuras de mérito (menor é melhor). + + + Parâmetro de rede (a/b/c/alpha/beta/gamma) +representado no eixo X do mapa de distribuição. + + + Parâmetro de rede (a/b/c/alpha/beta/gamma) +representado no eixo Y do mapa de distribuição. + + + Mapa de dispersão das células candidatas no espaço de +parâmetros X-Y escolhido, colorido por R (figura de mérito). + + diff --git a/PDIndexer/FormCellFinder.resx b/PDIndexer/FormCellFinder.resx index 322e739..f649a9d 100644 --- a/PDIndexer/FormCellFinder.resx +++ b/PDIndexer/FormCellFinder.resx @@ -360,8 +360,8 @@ as a new row in the peak list. Indexed h k l, d_calc and diff appear after a search. - Start the auto-indexing search; click again -(the label changes to 'Stop!') to cancel it. + Start the auto-indexing search. +While running, click again to cancel it. Resume the search keeping the current candidates diff --git a/PDIndexer/FormCellFinder.ru.resx b/PDIndexer/FormCellFinder.ru.resx new file mode 100644 index 0000000..0d6dd4a --- /dev/null +++ b/PDIndexer/FormCellFinder.ru.resx @@ -0,0 +1,154 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Кристаллическая система для поиска. Задаёт число свободных +параметров ячейки (триклинная=6 ... кубическая=1); меньше +неизвестных — быстрее и более ограниченный поиск. + + + Нижняя граница длины оси a (Å) для поиска. +Кандидаты с a вне этого диапазона отбрасываются. + + + Верхняя граница длины оси a (Å) для поиска. + + + Нижняя граница длины оси b (Å) для поиска. + + + Верхняя граница длины оси b (Å) для поиска. + + + Нижняя граница длины оси c (Å) для поиска. + + + Верхняя граница длины оси c (Å) для поиска. + + + Нижняя граница межосевого угла +alpha (градусы) для поиска. + + + Верхняя граница межосевого угла alpha (градусы, макс. 180). + + + Нижняя граница межосевого угла +beta (градусы) для поиска. + + + Верхняя граница межосевого угла beta (градусы, макс. 180). + + + Нижняя граница межосевого угла +gamma (градусы) для поиска. + + + Верхняя граница межосевого угла gamma (градусы, макс. 180). + + + Источник излучения и длина волны для пересчёта +наблюдаемых межплоскостных расстояний (по умолчанию Cu Kalpha1, 0.15418 nm). + + + Наблюдаемое межплоскостное расстояние (Å) пика для добавления в список ниже. + + + Надёжность добавляемого пика +(High/Medium/Low); задаёт вес в методе +наименьших квадратов (High=1, Medium=0.5, Low=0.1). + + + Добавить введённое межплоскостное расстояние и надёжность +новой строкой в список пиков. + + + Редактируемый список наблюдаемых пиков: отметьте 'Use for Calc. +', задайте надёжность и d_obs; Delete удаляет строку. +Индексы h k l, d_calc и diff появляются после поиска. + + + Запустить автоматический поиск индексирования. +Во время выполнения нажмите ещё раз, чтобы отменить. + + + Возобновить поиск с сохранением текущих кандидатов +вместо их очистки (использует обработчик Find). + + + Ячейки-кандидаты (лучшие 300), отсортированные по R; щёлкните +строку, чтобы применить её hkl-индицирование к списку +пиков и выделить на карте. SigmadQ и +R — показатели качества (меньше — лучше). + + + Параметр ячейки (a/b/c/alpha/beta/gamma), +откладываемый по оси X карты распределения. + + + Параметр ячейки (a/b/c/alpha/beta/gamma), +откладываемый по оси Y карты распределения. + + + Диаграмма рассеяния ячеек-кандидатов в выбранном X-Y +пространстве параметров, окрашенная по R (показатель качества). + + diff --git a/PDIndexer/FormCellFinder.zh-Hans.resx b/PDIndexer/FormCellFinder.zh-Hans.resx new file mode 100644 index 0000000..871b1e7 --- /dev/null +++ b/PDIndexer/FormCellFinder.zh-Hans.resx @@ -0,0 +1,154 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 要搜索的晶系。决定自由 +晶胞参数的数目（三斜=6 … 立方=1）；未知数 +越少，搜索越快且约束越强。 + + + 搜索的轴长 a (Å) 下限。 +a 超出此范围的候选将被舍弃。 + + + 搜索的轴长 a (Å) 上限。 + + + 搜索的轴长 b (Å) 下限。 + + + 搜索的轴长 b (Å) 上限。 + + + 搜索的轴长 c (Å) 下限。 + + + 搜索的轴长 c (Å) 上限。 + + + 搜索的轴间角 +alpha（度）下限。 + + + 轴间角 alpha 上限（度，最大 180）。 + + + 搜索的轴间角 +beta（度）下限。 + + + 轴间角 beta 上限（度，最大 180）。 + + + 搜索的轴间角 +gamma（度）下限。 + + + 轴间角 gamma 上限（度，最大 180）。 + + + 用于换算所测晶面间距的辐射源与波长 +（默认 Cu Kalpha1，0.15418 nm）。 + + + 要添加到下方列表的峰的实测晶面间距 (Å)。 + + + 所添加峰的可靠度 +（High/Medium/Low）；用于加权最小二乘 +拟合（High=1, Medium=0.5, Low=0.1）。 + + + 将输入的晶面间距和可靠度 +作为新行添加到峰列表中。 + + + 可编辑的实测峰列表：勾选 'Use for Calc. +'，设置可靠度和 d_obs；Delete 删除行。 +搜索后会显示已指标化的 h k l、d_calc 和 diff。 + + + 开始自动标定搜索。 +运行时再次点击可取消。 + + + 保留当前候选继续搜索 +而非将其清除（共用 Find 处理程序）。 + + + 候选晶胞（最佳 300 个）按 R 排序；点击 +某行可将其 hkl 指标化应用到峰 +列表并在分布图上高亮显示。SigmadQ 和 +R 为评价指标（越小越好）。 + + + 在分布图 X 轴上绘制的晶胞参数 +（a/b/c/alpha/beta/gamma）。 + + + 在分布图 Y 轴上绘制的晶胞参数 +（a/b/c/alpha/beta/gamma）。 + + + 候选晶胞在所选 X-Y 参数空间中的 +散点图，按 R（评价指标）着色。 + + diff --git a/PDIndexer/FormCellFinder.zh-Hant.resx b/PDIndexer/FormCellFinder.zh-Hant.resx new file mode 100644 index 0000000..cba1f02 --- /dev/null +++ b/PDIndexer/FormCellFinder.zh-Hant.resx @@ -0,0 +1,154 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 要搜尋的晶系。決定自由 +晶胞參數的數目（三斜=6 … 立方=1）；未知數 +越少，搜尋越快且約束越強。 + + + 搜尋用軸長 a（Å）的下限。 +a 超出此範圍的候選晶胞將被剔除。 + + + 搜尋用軸長 a（Å）的上限。 + + + 搜尋用軸長 b（Å）的下限。 + + + 搜尋用軸長 b（Å）的上限。 + + + 搜尋用軸長 c（Å）的下限。 + + + 搜尋用軸長 c（Å）的上限。 + + + 搜尋用軸間角 +alpha（度）的下限。 + + + 軸間角 alpha 的上限（度，最大 180）。 + + + 搜尋用軸間角 +beta（度）的下限。 + + + 軸間角 beta 的上限（度，最大 180）。 + + + 搜尋用軸間角 +gamma（度）的下限。 + + + 軸間角 gamma 的上限（度，最大 180）。 + + + 用於換算觀測晶面間距的輻射源與波長 +（預設 Cu Kalpha1, 0.15418 nm）。 + + + 要加入下方清單之繞射峰的觀測晶面間距（Å）。 + + + 所加入繞射峰的信賴度 +（High/Medium/Low）；用於加權最小平方 +擬合（High=1, Medium=0.5, Low=0.1）。 + + + 將輸入的晶面間距與信賴度 +作為新列加入繞射峰清單。 + + + 可編輯的觀測繞射峰清單：勾選「Use for Calc. +」、設定信賴度與 d_obs；按 Delete 刪除一列。 +搜尋後會顯示指標化的 h k l、d_calc 與 diff。 + + + 開始自動標定搜尋。 +執行時再次點擊可取消。 + + + 保留目前候選續行搜尋， +而非清除（共用 Find 處理常式）。 + + + 候選晶胞（最佳 300 個），依 R 排序；點選 +一列即可將其 hkl 指標化套用至繞射峰 +清單並於圖中標示。SigmadQ 與 +R 為品質指標（越小越佳）。 + + + 繪於分布圖 X 軸的晶格參數 +（a/b/c/alpha/beta/gamma）。 + + + 繪於分布圖 Y 軸的晶格參數 +（a/b/c/alpha/beta/gamma）。 + + + 候選晶胞於所選 X-Y 參數空間的 +散布圖，依 R（品質指標）著色。 + + diff --git a/PDIndexer/FormCrystal.cs b/PDIndexer/FormCrystal.cs index f7f5c3b..1daa076 100644 --- a/PDIndexer/FormCrystal.cs +++ b/PDIndexer/FormCrystal.cs @@ -142,7 +142,7 @@ private void buttonDeleteCrystal_Click(object sender, System.EventArgs e) //すべて削除 private void buttonAllClear_Click(object sender, EventArgs e) { - if (MessageBox.Show("Do you want to clear all crystals?", "Warning", MessageBoxButtons.OKCancel) == DialogResult.OK) + if (MessageBox.Show(PdiText.ClearCrystals, PdiText.TitleWarning, MessageBoxButtons.OKCancel) == DialogResult.OK) //260625Cl 多言語化 for (int i = 0; i < dataSet.DataTableCrystal.Items.Count; i++) if (((Crystal)dataSet.DataTableCrystal.Rows[i][1]).Reserved == false) dataSet.DataTableCrystal.RemoveItem(i--); diff --git a/PDIndexer/FormCrystal.de.resx b/PDIndexer/FormCrystal.de.resx new file mode 100644 index 0000000..48d49c4 --- /dev/null +++ b/PDIndexer/FormCrystal.de.resx @@ -0,0 +1,179 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Kristallinformation + + + ⇐ +Hinzufügen +⇐ + + + ⇔ +Er- +setzen +⇔ + + + Häkchen + + + Peakfarbe + + + Kristall + + + Löschen + + + Alle löschen + + + Kristallliste + + + Winkelschwellenwert + + + Schrittweite && Dezimalstellen + + + Energieschwellenwert + + + Benachbarte Peaks zusammenfassen: + + + Pixel + + + alle angehakten Kristalle + + + nur ausgewählter Kristall + + + Peaks über Profilen anzeigen + + + Peakindizes anzeigen + + + Peaks ausblenden + unterhalb + + + Skalierbare Intensität + + + Anhaken, wenn Sie die Höhe der Beugungspeaks per Mausziehen ändern möchten. +(das relative Intensitätsverhältnis bleibt stets erhalten) + + + Intensitätsverhältnis berechnen + + + Anhaken, wenn Sie die Intensitätsverhältnisse +der Beugungspeaks anhand der Kristallstrukturen berechnen möchten + + + Peaks + unter Profil anzeigen + + + Beugungspeak-Optionen + + + Kristalldatenbank + + + Häkchen + + + Kristall + + + Peakfarbe + + + Peakfarbe + + + Kristall + + + Peakfarbe + + + Kristall + + + Peakfarbe + + + Kristall + + + Kristallparameter + + diff --git a/PDIndexer/FormCrystal.es.resx b/PDIndexer/FormCrystal.es.resx new file mode 100644 index 0000000..07e5d92 --- /dev/null +++ b/PDIndexer/FormCrystal.es.resx @@ -0,0 +1,179 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Información del cristal + + + ⇐ +Añadir +⇐ + + + ⇔ +Reem- +plazar +⇔ + + + Marcar + + + Color de pico + + + Cristal + + + Eliminar + + + Eliminar todo + + + Lista de cristales + + + Umbral de ángulo + + + Incremento && Decimales + + + Umbral de energía + + + Combinar picos adyacentes: + + + píxel + + + todos los cristales marcados + + + solo el cristal seleccionado + + + Mostrar picos sobre los perfiles + + + Mostrar índices de pico + + + Ocultar picos + por debajo de + + + Intensidad escalable + + + Marque si desea cambiar la altura de los picos de difracción arrastrando con el ratón. +(la relación de intensidad relativa se conserva siempre) + + + Calcular relación de intensidad + + + Marque si desea calcular las relaciones de intensidad +de los picos de difracción a partir de las estructuras cristalinas + + + Mostrar picos + bajo el perfil + + + Opciones de pico de difracción + + + Base de datos de cristales + + + Marcar + + + Cristal + + + Color de pico + + + Color de pico + + + Cristal + + + Color de pico + + + Cristal + + + Color de pico + + + Cristal + + + Parámetros del cristal + + diff --git a/PDIndexer/FormCrystal.fr.resx b/PDIndexer/FormCrystal.fr.resx new file mode 100644 index 0000000..79fe119 --- /dev/null +++ b/PDIndexer/FormCrystal.fr.resx @@ -0,0 +1,176 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Informations sur le cristal + + + ⇐ +Ajouter +⇐ + + + ⇔ +Rem- +placer +⇔ + + + Cocher + + + Couleur du pic + + + Cristal + + + Supprimer + + + Tout supprimer + + + Liste des cristaux + + + Seuil d'angle + + + Incrément && décimales + + + Seuil d'énergie + + + Fusionner les pics adjacents: + + + tous les cristaux cochés + + + cristal sélectionné uniquement + + + Afficher les pics sur les profils + + + Afficher les indices des pics + + + Masquer les pics + en dessous de + + + Intensité ajustable + + + Cochez si vous souhaitez modifier la hauteur des pics de diffraction par glissement de souris. +(le rapport d'intensité relative est toujours conservé) + + + Calculer le rapport d'intensité + + + Cochez si vous souhaitez calculer les rapports d'intensité +des pics de diffraction à partir des structures cristallines + + + Afficher les pics + sous le profil + + + Options des pics de diffraction + + + Base de données des cristaux + + + Cocher + + + Cristal + + + Couleur du pic + + + Couleur du pic + + + Cristal + + + Couleur du pic + + + Cristal + + + Couleur du pic + + + Cristal + + + Paramètres du cristal + + diff --git a/PDIndexer/FormCrystal.it.resx b/PDIndexer/FormCrystal.it.resx new file mode 100644 index 0000000..3ccc1dd --- /dev/null +++ b/PDIndexer/FormCrystal.it.resx @@ -0,0 +1,176 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Informazioni sul cristallo + + + ⇐ +Aggiungi +⇐ + + + ⇔ +Sosti- +tuisci +⇔ + + + Spunta + + + Colore picco + + + Cristallo + + + Elimina + + + Elimina tutto + + + Elenco cristalli + + + Soglia angolare + + + Incremento && cifre decimali + + + Soglia di energia + + + Combina i picchi adiacenti: + + + tutti i cristalli spuntati + + + solo il cristallo selezionato + + + Mostra i picchi sopra i profili + + + Mostra gli indici dei picchi + + + Nascondi i picchi + sotto + + + Intensità scalabile + + + Spuntare per modificare l'altezza del picco di diffrazione trascinando il mouse. +(il rapporto di intensità relativa è sempre conservato) + + + Calcola il rapporto di intensità + + + Spuntare per calcolare i rapporti di intensità +dei picchi di diffrazione in base alle strutture cristalline + + + Mostra i picchi + sotto il profilo + + + Opzioni dei picchi di diffrazione + + + Database dei cristalli + + + Spunta + + + Cristallo + + + Colore picco + + + Colore picco + + + Cristallo + + + Colore picco + + + Cristallo + + + Colore picco + + + Cristallo + + + Parametri del cristallo + + diff --git a/PDIndexer/FormCrystal.ko.resx b/PDIndexer/FormCrystal.ko.resx new file mode 100644 index 0000000..9455a82 --- /dev/null +++ b/PDIndexer/FormCrystal.ko.resx @@ -0,0 +1,176 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 결정 정보 + + + ⇐ +추가 +⇐ + + + ⇔ +교 +체 +⇔ + + + 체크 + + + 피크색 + + + 결정 + + + 삭제 + + + 전체 삭제 + + + 결정 목록 + + + 각도 임계값 + + + 증분 && 소수 자릿수 + + + 에너지 임계값 + + + 인접한 피크 결합: + + + 체크한 모든 결정 + + + 선택한 결정만 + + + 프로파일 위에 피크 표시 + + + 피크 지수 표시 + + + 피크 숨기기 + 이하 + + + 강도 조정 가능 + + + 마우스 드래그로 회절 피크 높이를 변경하려면 체크하십시오. +(상대 강도 비율은 항상 유지됩니다) + + + 강도 비율 계산 + + + 결정 구조를 기반으로 회절 피크의 +강도 비율을 계산하려면 체크하십시오 + + + 프로파일 아래에 + 피크 표시 + + + 회절 피크 옵션 + + + 결정 데이터베이스 + + + 체크 + + + 결정 + + + 피크색 + + + 피크색 + + + 결정 + + + 피크색 + + + 결정 + + + 피크색 + + + 결정 + + + 결정 파라미터 + + diff --git a/PDIndexer/FormCrystal.pt.resx b/PDIndexer/FormCrystal.pt.resx new file mode 100644 index 0000000..1ed0171 --- /dev/null +++ b/PDIndexer/FormCrystal.pt.resx @@ -0,0 +1,176 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Informações do cristal + + + ⇐ +Adicionar +⇐ + + + ⇔ +Subs- +tituir +⇔ + + + Marcar + + + Cor do peak + + + Cristal + + + Excluir + + + Excluir tudo + + + Lista de cristais + + + Limiar de ângulo + + + Incremento && casas decimais + + + Limiar de energia + + + Combinar peaks adjacentes: + + + todos os cristais marcados + + + apenas o cristal selecionado + + + Mostrar peaks sobre os perfis + + + Mostrar índices dos peaks + + + Ocultar peaks + abaixo de + + + Intensidade escalável + + + Marque se desejar alterar a altura do peak de difração arrastando o mouse. +(a razão relativa de intensidade é sempre preservada) + + + Calcular razão de intensidade + + + Marque se desejar calcular as razões de intensidade +dos peaks de difração com base nas estruturas cristalinas + + + Mostrar peaks + sob o perfil + + + Opções de peak de difração + + + Banco de dados de cristais + + + Marcar + + + Cristal + + + Cor do peak + + + Cor do peak + + + Cristal + + + Cor do peak + + + Cristal + + + Cor do peak + + + Cristal + + + Parâmetro do cristal + + diff --git a/PDIndexer/FormCrystal.resx b/PDIndexer/FormCrystal.resx index fff3478..ad07b77 100644 --- a/PDIndexer/FormCrystal.resx +++ b/PDIndexer/FormCrystal.resx @@ -212,7 +212,7 @@ 2, 27 - 47, 61 + 90, 61 59 @@ -247,7 +247,7 @@ Add 2, 88 - 47, 77 + 72, 77 59 @@ -277,7 +277,7 @@ place 406, 0 - 52, 365 + 92, 365 80 @@ -1298,7 +1298,7 @@ of diffraction peaks based on crystal structures 0, 0 - 195, 365 + 350, 365 76 @@ -1463,7 +1463,7 @@ of diffraction peaks based on crystal structures 100 - 946, 637 + 1141, 637 365 @@ -1583,7 +1583,7 @@ of diffraction peaks based on crystal structures None - 952, 665 + 1147, 665 Segoe UI Symbol, 9.75pt diff --git a/PDIndexer/FormCrystal.ru.resx b/PDIndexer/FormCrystal.ru.resx new file mode 100644 index 0000000..d6ee7ca --- /dev/null +++ b/PDIndexer/FormCrystal.ru.resx @@ -0,0 +1,176 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Информация о кристалле + + + ⇐ +Добавить +⇐ + + + ⇔ +За- +менить +⇔ + + + Отметка + + + Цвет пика + + + Кристалл + + + Удалить + + + Удалить всё + + + Список кристаллов + + + Угловой порог + + + Шаг && десятичные знаки + + + Энергетический порог + + + Объединять соседние пики: + + + все отмеченные кристаллы + + + только выбранный кристалл + + + Показывать пики поверх профилей + + + Показывать индексы пиков + + + Скрывать пики + ниже + + + Масштабируемая интенсивность + + + Отметьте, если хотите менять высоту дифракционного пика перетаскиванием мыши. +(относительное соотношение интенсивностей всегда сохраняется) + + + Вычислять соотношение интенсивностей + + + Отметьте, если хотите вычислять соотношения интенсивностей +дифракционных пиков на основе кристаллических структур + + + Показывать пики + под профилем + + + Параметры дифракционных пиков + + + База данных кристаллов + + + Отметка + + + Кристалл + + + Цвет пика + + + Цвет пика + + + Кристалл + + + Цвет пика + + + Кристалл + + + Цвет пика + + + Кристалл + + + Параметры кристалла + + diff --git a/PDIndexer/FormCrystal.zh-Hans.resx b/PDIndexer/FormCrystal.zh-Hans.resx new file mode 100644 index 0000000..e5acb6d --- /dev/null +++ b/PDIndexer/FormCrystal.zh-Hans.resx @@ -0,0 +1,179 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 晶体信息 + + + ⇐ +添加 +⇐ + + + ⇔ +替 +换 +⇔ + + + 勾选 + + + 峰颜色 + + + 晶体 + + + 删除 + + + 全部删除 + + + 晶体列表 + + + 角度阈值 + + + 增量 && 小数位数 + + + 能量阈值 + + + 合并相邻峰: + + + 像素 + + + 所有勾选的晶体 + + + 仅所选晶体 + + + 在谱线上方显示衍射峰 + + + 显示峰指数 + + + 隐藏低于 + 的峰 + + + 强度可缩放 + + + 如需通过鼠标拖动改变衍射峰高度，请勾选。 +（相对强度比始终保持不变） + + + 计算强度比 + + + 如需根据晶体结构计算衍射峰 +的强度比，请勾选 + + + 在谱线下方 + 显示衍射峰 + + + 衍射峰选项 + + + 晶体数据库 + + + 勾选 + + + 晶体 + + + 峰颜色 + + + 峰颜色 + + + 晶体 + + + 峰颜色 + + + 晶体 + + + 峰颜色 + + + 晶体 + + + 晶体参数 + + diff --git a/PDIndexer/FormCrystal.zh-Hant.resx b/PDIndexer/FormCrystal.zh-Hant.resx new file mode 100644 index 0000000..981cd84 --- /dev/null +++ b/PDIndexer/FormCrystal.zh-Hant.resx @@ -0,0 +1,179 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 結晶資訊 + + + ⇐ +新增 +⇐ + + + ⇔ +取 +代 +⇔ + + + 勾選 + + + 峰顏色 + + + 結晶 + + + 刪除 + + + 全部刪除 + + + 結晶清單 + + + 角度閾值 + + + 增量 && 小數位數 + + + 能量閾值 + + + 合併相鄰峰: + + + 像素 + + + 所有已勾選結晶 + + + 僅選取的結晶 + + + 在輪廓上方顯示峰 + + + 顯示峰指數 + + + 隱藏峰 + 低於 + + + 強度可縮放 + + + 若要以滑鼠拖曳變更繞射峰高度，請勾選。 +（相對強度比例始終保留） + + + 計算強度比 + + + 若要依據結晶結構計算繞射峰 +的強度比，請勾選 + + + 在輪廓下方 + 顯示峰 + + + 繞射峰選項 + + + 結晶資料庫 + + + 勾選 + + + 結晶 + + + 峰顏色 + + + 峰顏色 + + + 結晶 + + + 峰顏色 + + + 結晶 + + + 峰顏色 + + + 結晶 + + + 繞射線/結晶資訊 + + diff --git a/PDIndexer/FormEOS.de.resx b/PDIndexer/FormEOS.de.resx new file mode 100644 index 0000000..a8009ff --- /dev/null +++ b/PDIndexer/FormEOS.de.resx @@ -0,0 +1,413 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + Platin + + + Å + + + Å + + + Å + + + Å + + + Å + + + Å + + + Periklas + + + Å + + + Å + + + ų + + + ų + + + Korund + + + Å + + + Å + + + ų + + + ų + + + ų + + + ų + + + Å + + + Å + + + Pt (Platin) + + + MgO (Periklas) + + + Al2O3 (Korund) + + + Temperatur + + + Zustandsgleichungen + + + Probentemperatur T (K), bei der die Zelle +gemessen wurde. Für alle Standards gemeinsam; ein Erhöhen von T +fügt thermischen Druck hinzu und senkt den berechneten Druck P. + + + Referenztemperatur T0 (K) der a0/V0-Referenzwerte; +verwendet von den Pt-(Matsui)- und Pb-Modellen. Üblicherweise +300 K. Verschieden von der Messtemperatur T. + + + Gemessene Gitterkonstante a (Å) des +Gold-(Au-)Markers; V = a³ geht in +alle Au-Zustandsgleichungen zur Berechnung von P ein. + + + Gemessene Gitterkonstante a (Å) des Platin- +(Pt-)Markers; V = a³ für die Pt-Zustandsgleichung. + + + Gemessene Gitterkonstante a (Å) der +B1-(Steinsalz-)Phase von NaCl. + + + Gemessene Gitterkonstante a (Å) der B2-(CsCl-Typ-) +Hochdruckphase von NaCl (eine von B1 getrennte Phase). + + + Gemessene Gitterkonstante a (Å) des +MgO-(Periklas-)Markers (Vorgabe 4.2112); +V = a³ für die MgO-Zustandsgleichung. + + + Gemessenes Elementarzellenvolumen V (ų) von Al2O3 (Korund). +Dieser Standard übernimmt direkt das Volumen, nicht a. + + + Gemessene Gitterkonstante a (Å) von festem Argon +(Ar). Die Ar-Modelle verwenden a direkt (kein a0). + + + Gemessenes Elementarzellenvolumen V (ų) von Rhenium (Re). + + + Gemessenes Elementarzellenvolumen V (ų) +von Molybdän (Mo) (Vorgabe 31.14). + + + Gemessene Gitterkonstante a (Å) von Blei (Pb); +das Strässle-Modell verwendet a/a0(T) in einer Vinet-Form. + + + Nulldruck-Referenzgitterkonstante a0 (Å) von +Au (Vorgabe 4.07825); P hängt vom Verhältnis V/V0 ab. + + + Nulldruck-Referenzgitter- +konstante a0 (Å) von Pt (Vorgabe 3.9231). + + + Nulldruck-Referenzgitterkonstante +a0 (Å) der NaCl-B1-Phase (Vorgabe 5.639). + + + Referenzgitterkonstante a0 (Å) +für NaCl B2 (schreibgeschützte Referenz; die +B2-Modelle berechnen P direkt aus a). + + + Nulldruck-Referenzgitterparameter a0 +(Å) von MgO (Standard 4.2112). + + + Nulldruck-Referenz-Elementarzellvolumen +V0 (ų) von Al2O3 (Standard 255.89472). + + + Referenz-Gitterparameter a0 (Å) von Ar (nur zur +Anzeige; die Ross/Jephcoat-Modelle nutzen ihn nicht). + + + Nulldruck-Referenzvolumen V0 (ų) +von Re (Standard 29.42795); vom +Zha-Modell genutzt (andere nutzen ein internes V0). + + + Nulldruck-Referenzvolumen V0 (ų) von Mo (Standard +31.14); von den Huang- (MGD) und Zhao-Modellen genutzt. + + + Nulldruck-Referenzgitterparameter a0 (Å) +von Pb (Standard 4.95059); skaliert die +interne a0(T)-Tabelle auf Ihre Probe bei T0. + + + Bereich für den Gold-Druckstandard (Au) ein-/ausblenden. + + + Bereich für den Platin-Druckstandard (Pt) ein-/ausblenden. + + + Bereich für NaCl B1 (Steinsalzphase) ein-/ausblenden. + + + Bereich für NaCl B2 (CsCl-Typ- +Hochdruckphase) ein-/ausblenden. + + + Bereich für MgO (Periklas) ein-/ausblenden. + + + Bereich für Al2O3 (Korund) ein-/ausblenden. + + + Bereich für festes Argon (Ar) ein-/ausblenden. + + + Bereich für Rhenium (Re) ein-/ausblenden. + + + Bereich für Molybdän (Mo) ein-/ausblenden. + + + Bereich für Blei (Pb) ein-/ausblenden. + + + Berechneter Druck P (GPa) für Gold +nach Jamieson (1982). Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Gold +nach Anderson (1989). Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Gold nach Sim +(2002), BM3 + Mie-Grüneisen. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Gold +nach Tsuchiya (2003). Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Gold +nach Yokoo (2009). Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Gold nach +Fratanduono (2021), Vinet. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Platin +nach Jamieson (1982). Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Platin +nach Holmes (1989). Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Platin +nach Matsui (2009); nutzt die Referenz- +temperatur T0. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Platin +nach Yokoo (2009). Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Platin nach +Fratanduono (2021), Vinet. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für NaCl B1 +nach Brown (1999). Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für NaCl B1 +nach Matsui (2012). Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für NaCl B1 +nach Skelton (1984). Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für NaCl B2 +nach Sata (2002), querkalibriert auf +die Pt-Skala. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für NaCl B2 +nach Sata (2002), querkalibriert auf +die MgO-Skala. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für NaCl B2 +nach Ueda (2008). Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für NaCl B2 nach +Sakai (2011), Birch-Murnaghan. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für NaCl B2 nach +Sakai (2011), Vinet. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für MgO nach Jackson +(1998), BM3 + Mie-Grüneisen. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für MgO nach Dewaele +(2000), BM3 + Mie-Grüneisen. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für MgO nach Aizawa +(2006), BM3 + Mie-Grüneisen. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für MgO nach +Tange (2009), Vinet. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für MgO nach Tange +(2009), Birch-Murnaghan. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Al2O3 (Korund) +nach Dubrovinsky (1998). Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für festes +Ar nach Ross (1986). Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für festes Ar nach Jephcoat +(1998), temperaturabhängig. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Rhenium nach Zha (2004); +nutzt das Referenzvolumen V0. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Rhenium nach +Anzellini, Vinet mit festem K0/K0'. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Rhenium nach +Sakai, Vinet mit festem K0/K0'. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für +Rhenium nach Dubrovinsky, Birch-Murnaghan +4. Ordnung. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Molybdän nach Huang +(2016), BM3 + Mie-Grüneisen-Debye. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Molybdän +nach Zhao (2000), BM4 + Thermaldruck- +korrektur. Schreibgeschütztes Ergebnis. + + + Berechneter Druck P (GPa) für Blei nach +Strässle (2014), Vinet-Form mit B(T), B'(T), +a0(T) aus einer internen Tabelle. Schreibgeschütztes Ergebnis. + + diff --git a/PDIndexer/FormEOS.es.resx b/PDIndexer/FormEOS.es.resx new file mode 100644 index 0000000..4d5fb3c --- /dev/null +++ b/PDIndexer/FormEOS.es.resx @@ -0,0 +1,419 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + Platino + + + Å + + + Å + + + Å + + + Å + + + Oro + + + Å + + + Å + + + Periclasa + + + Å + + + Å + + + ų + + + ų + + + Corindón + + + Å + + + Å + + + ų + + + ų + + + ų + + + ų + + + Å + + + Å + + + Pt (Platino) + + + Au (Oro) + + + MgO (Periclasa) + + + Al2O3 (Corindón) + + + Temperatura + + + Ecuaciones de estado + + + Temperatura T (K) de la muestra a la que se midió +la celda. Compartida por todos los estándares; aumentar T +añade presión térmica y reduce la P calculada. + + + Temperatura de referencia T0 (K) de los valores de +referencia a0/V0; usada por los modelos Pt (Matsui) y Pb. Normalmente +300 K. Distinta de la temperatura de medida T. + + + Parámetro de celda a (Å) medido del +marcador de oro (Au); V = a³ se introduce en +todas las ecuaciones de estado de Au para calcular P. + + + Parámetro de celda a (Å) medido del marcador de +platino (Pt); V = a³ para la ecuación de estado de Pt. + + + Parámetro de celda a (Å) medido de +la fase B1 (tipo sal gema) del NaCl. + + + Parámetro de celda a (Å) medido de la fase B2 (tipo CsCl) +de alta presión del NaCl (una fase distinta de B1). + + + Parámetro de celda a (Å) medido del +marcador de MgO (periclasa) (predet. 4.2112); +V = a³ para la ecuación de estado de MgO. + + + Volumen de celda unidad V (ų) medido del Al2O3 (corindón). +Este estándar usa el volumen directamente, no a. + + + Parámetro de celda a (Å) medido del argón sólido +(Ar). Los modelos de Ar usan a directamente (sin a0). + + + Volumen de celda unidad V (ų) medido del renio (Re). + + + Volumen de celda unidad V (ų) medido +del molibdeno (Mo) (predet. 31.14). + + + Parámetro de celda a (Å) medido del plomo (Pb); +el modelo Strassle usa a/a0(T) en una forma de Vinet. + + + Parámetro de celda de referencia a presión cero a0 (Å) del +Au (predet. 4.07825); P depende de la razón V/V0. + + + Parámetro de celda de referencia +a presión cero a0 (Å) del Pt (predet. 3.9231). + + + Parámetro de celda de referencia a presión cero +a0 (Å) de la fase B1 del NaCl (predet. 5.639). + + + Parámetro de celda de referencia a0 (Å) +para NaCl B2 (referencia de solo lectura; los +modelos B2 calculan P directamente desde a). + + + Parámetro de red de referencia a presión cero +a0 (Å) de MgO (predeterminado 4.2112). + + + Volumen de celda unidad de referencia a presión cero +V0 (ų) de Al2O3 (predeterminado 255.89472). + + + Parámetro de red de referencia a0 (Å) de Ar (solo para +visualización; los modelos Ross/Jephcoat no lo utilizan). + + + Volumen de referencia a presión cero V0 (ų) +de Re (predeterminado 29.42795); usado por el +modelo Zha (los demás usan un V0 interno). + + + Volumen de referencia a presión cero V0 (ų) de Mo (predeterminado +31.14); usado por los modelos Huang (MGD) y Zhao. + + + Parámetro de red de referencia a presión cero +a0 (Å) de Pb (predeterminado 4.95059); escala la +tabla interna a0(T) a su muestra a T0. + + + Mostrar u ocultar el panel del estándar de presión de oro (Au). + + + Mostrar u ocultar el panel del estándar de presión de platino (Pt). + + + Mostrar u ocultar el panel de NaCl B1 (fase tipo sal de roca). + + + Mostrar u ocultar el panel de NaCl B2 (fase de +alta presión tipo CsCl). + + + Mostrar u ocultar el panel de MgO (periclasa). + + + Mostrar u ocultar el panel de Al2O3 (corindón). + + + Mostrar u ocultar el panel de argón sólido (Ar). + + + Mostrar u ocultar el panel de renio (Re). + + + Mostrar u ocultar el panel de molibdeno (Mo). + + + Mostrar u ocultar el panel de plomo (Pb). + + + Presión calculada P (GPa) para el oro +según Jamieson (1982). Resultado de solo lectura. + + + Presión calculada P (GPa) para el oro +según Anderson (1989). Resultado de solo lectura. + + + Presión calculada P (GPa) para el oro según Sim +(2002), BM3 + Mie-Grüneisen. Resultado de solo lectura. + + + Presión calculada P (GPa) para el oro +según Tsuchiya (2003). Resultado de solo lectura. + + + Presión calculada P (GPa) para el oro +según Yokoo (2009). Resultado de solo lectura. + + + Presión calculada P (GPa) para el oro según +Fratanduono (2021), Vinet. Resultado de solo lectura. + + + Presión calculada P (GPa) para el platino +según Jamieson (1982). Resultado de solo lectura. + + + Presión calculada P (GPa) para el platino +según Holmes (1989). Resultado de solo lectura. + + + Presión calculada P (GPa) para el platino +según Matsui (2009); usa la temperatura +de referencia T0. Resultado de solo lectura. + + + Presión calculada P (GPa) para el platino +según Yokoo (2009). Resultado de solo lectura. + + + Presión calculada P (GPa) para el platino según +Fratanduono (2021), Vinet. Resultado de solo lectura. + + + Presión calculada P (GPa) para NaCl B1 +según Brown (1999). Resultado de solo lectura. + + + Presión calculada P (GPa) para NaCl B1 +según Matsui (2012). Resultado de solo lectura. + + + Presión calculada P (GPa) para NaCl B1 +según Skelton (1984). Resultado de solo lectura. + + + Presión calculada P (GPa) para NaCl B2 +según Sata (2002), calibrada de forma cruzada a +la escala de Pt. Resultado de solo lectura. + + + Presión calculada P (GPa) para NaCl B2 +según Sata (2002), calibrada de forma cruzada a +la escala de MgO. Resultado de solo lectura. + + + Presión calculada P (GPa) para NaCl B2 +según Ueda (2008). Resultado de solo lectura. + + + Presión calculada P (GPa) para NaCl B2 según +Sakai (2011), Birch-Murnaghan. Resultado de solo lectura. + + + Presión calculada P (GPa) para NaCl B2 según +Sakai (2011), Vinet. Resultado de solo lectura. + + + Presión calculada P (GPa) para MgO según Jackson +(1998), BM3 + Mie-Grüneisen. Resultado de solo lectura. + + + Presión calculada P (GPa) para MgO según Dewaele +(2000), BM3 + Mie-Grüneisen. Resultado de solo lectura. + + + Presión calculada P (GPa) para MgO según Aizawa +(2006), BM3 + Mie-Grüneisen. Resultado de solo lectura. + + + Presión calculada P (GPa) para MgO según +Tange (2009), Vinet. Resultado de solo lectura. + + + Presión calculada P (GPa) para MgO según Tange +(2009), Birch-Murnaghan. Resultado de solo lectura. + + + Presión calculada P (GPa) para Al2O3 (corindón) +según Dubrovinsky (1998). Resultado de solo lectura. + + + Presión calculada P (GPa) para Ar +sólido según Ross (1986). Resultado de solo lectura. + + + Presión calculada P (GPa) para Ar sólido según Jephcoat +(1998), dependiente de la temperatura. Resultado de solo lectura. + + + Presión calculada P (GPa) para el renio según Zha (2004); +usa el volumen de referencia V0. Resultado de solo lectura. + + + Presión calculada P (GPa) para el renio según +Anzellini, Vinet con K0/K0' fijos. Resultado de solo lectura. + + + Presión calculada P (GPa) para el renio según +Sakai, Vinet con K0/K0' fijos. Resultado de solo lectura. + + + Presión calculada P (GPa) para el +renio según Dubrovinsky, Birch-Murnaghan +de 4.º orden. Resultado de solo lectura. + + + Presión calculada P (GPa) para el molibdeno según Huang +(2016), BM3 + Mie-Grüneisen-Debye. Resultado de solo lectura. + + + Presión calculada P (GPa) para el molibdeno +según Zhao (2000), BM4 + corrección de +presión térmica. Resultado de solo lectura. + + + Presión calculada P (GPa) para el plomo según +Strassle (2014), forma Vinet con B(T), B'(T), +a0(T) de una tabla interna. Resultado de solo lectura. + + diff --git a/PDIndexer/FormEOS.fr.resx b/PDIndexer/FormEOS.fr.resx new file mode 100644 index 0000000..7ab5c68 --- /dev/null +++ b/PDIndexer/FormEOS.fr.resx @@ -0,0 +1,419 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + Platine + + + Å + + + Å + + + Å + + + Å + + + Or + + + Å + + + Å + + + Périclase + + + Å + + + Å + + + ų + + + ų + + + Corindon + + + Å + + + Å + + + ų + + + ų + + + ų + + + ų + + + Å + + + Å + + + Pt (Platine) + + + Au (Or) + + + MgO (Périclase) + + + Al2O3 (Corindon) + + + Température + + + Équations d'état + + + Température de l'échantillon T (K) à laquelle la maille a +été mesurée. Commune à tous les standards ; augmenter T +ajoute une pression thermique et abaisse le P calculé. + + + Température de référence T0 (K) des valeurs de référence +a0/V0 ; utilisée par les modèles Pt (Matsui) et Pb. En général +300 K. Distincte de la température de mesure T. + + + Paramètre de maille mesuré a (Å) du +marqueur d'or (Au) ; V = a³ est injecté dans +toutes les équations d'état de Au pour calculer P. + + + Paramètre de maille mesuré a (Å) du marqueur de platine +(Pt) ; V = a³ pour l'équation d'état de Pt. + + + Paramètre de maille mesuré a (Å) de +la phase B1 (sel gemme) de NaCl. + + + Paramètre de maille mesuré a (Å) de la phase haute pression +B2 (type CsCl) de NaCl (une phase distincte de B1). + + + Paramètre de maille mesuré a (Å) du +marqueur MgO (périclase) (défaut 4.2112) ; +V = a³ pour l'équation d'état de MgO. + + + Volume de maille mesuré V (ų) de Al2O3 (corindon). +Ce standard utilise directement le volume, pas a. + + + Paramètre de maille mesuré a (Å) de l'argon solide +(Ar). Les modèles d'Ar utilisent a directement (pas de a0). + + + Volume de maille mesuré V (ų) du rhénium (Re). + + + Volume de maille mesuré V (ų) +du molybdène (Mo) (défaut 31.14). + + + Paramètre de maille mesuré a (Å) du plomb (Pb) ; +le modèle de Strässle utilise a/a0(T) sous forme de Vinet. + + + Paramètre de maille de référence à pression nulle a0 (Å) de +Au (défaut 4.07825) ; P dépend du rapport V/V0. + + + Paramètre de maille de référence +à pression nulle a0 (Å) de Pt (défaut 3.9231). + + + Paramètre de maille de référence à pression nulle +a0 (Å) de la phase NaCl B1 (défaut 5.639). + + + Paramètre de maille de référence a0 (Å) +pour NaCl B2 (référence en lecture seule ; les +modèles B2 calculent P directement à partir de a). + + + Paramètre de maille de référence à pression nulle +a0 (Å) de MgO (par défaut 4.2112). + + + Volume de maille de référence à pression nulle +V0 (ų) de Al2O3 (par défaut 255.89472). + + + Paramètre de maille de référence a0 (Å) de Ar (affichage +de référence uniquement ; les modèles Ross/Jephcoat ne l'utilisent pas). + + + Volume de référence à pression nulle V0 (ų) +de Re (par défaut 29.42795) ; utilisé par le +modèle Zha (les autres utilisent un V0 intégré). + + + Volume de référence à pression nulle V0 (ų) de Mo (par défaut +31.14) ; utilisé par les modèles Huang (MGD) et Zhao. + + + Paramètre de maille de référence à pression nulle +a0 (Å) de Pb (par défaut 4.95059) ; met à l'échelle la +table interne a0(T) sur votre échantillon à T0. + + + Afficher ou masquer le panneau de l'étalon de pression de l'or (Au). + + + Afficher ou masquer le panneau de l'étalon de pression du platine (Pt). + + + Afficher ou masquer le panneau NaCl B1 (phase de type sel gemme). + + + Afficher ou masquer le panneau NaCl B2 (phase haute +pression de type CsCl). + + + Afficher ou masquer le panneau MgO (périclase). + + + Afficher ou masquer le panneau Al2O3 (corindon). + + + Afficher ou masquer le panneau argon solide (Ar). + + + Afficher ou masquer le panneau rhénium (Re). + + + Afficher ou masquer le panneau molybdène (Mo). + + + Afficher ou masquer le panneau plomb (Pb). + + + Pression P (GPa) calculée pour l'or +d'après Jamieson (1982). Résultat en lecture seule. + + + Pression P (GPa) calculée pour l'or +d'après Anderson (1989). Résultat en lecture seule. + + + Pression P (GPa) calculée pour l'or d'après Sim +(2002), BM3 + Mie-Grüneisen. Résultat en lecture seule. + + + Pression P (GPa) calculée pour l'or +d'après Tsuchiya (2003). Résultat en lecture seule. + + + Pression P (GPa) calculée pour l'or +d'après Yokoo (2009). Résultat en lecture seule. + + + Pression P (GPa) calculée pour l'or d'après +Fratanduono (2021), Vinet. Résultat en lecture seule. + + + Pression P (GPa) calculée pour le platine +d'après Jamieson (1982). Résultat en lecture seule. + + + Pression P (GPa) calculée pour le platine +d'après Holmes (1989). Résultat en lecture seule. + + + Pression P (GPa) calculée pour le platine +d'après Matsui (2009) ; utilise la température +de référence T0. Résultat en lecture seule. + + + Pression P (GPa) calculée pour le platine +d'après Yokoo (2009). Résultat en lecture seule. + + + Pression P (GPa) calculée pour le platine d'après +Fratanduono (2021), Vinet. Résultat en lecture seule. + + + Pression P (GPa) calculée pour NaCl B1 +d'après Brown (1999). Résultat en lecture seule. + + + Pression P (GPa) calculée pour NaCl B1 +d'après Matsui (2012). Résultat en lecture seule. + + + Pression P (GPa) calculée pour NaCl B1 +d'après Skelton (1984). Résultat en lecture seule. + + + Pression P (GPa) calculée pour NaCl B2 +d'après Sata (2002), inter-calibrée sur +l'échelle Pt. Résultat en lecture seule. + + + Pression P (GPa) calculée pour NaCl B2 +d'après Sata (2002), inter-calibrée sur +l'échelle MgO. Résultat en lecture seule. + + + Pression P (GPa) calculée pour NaCl B2 +d'après Ueda (2008). Résultat en lecture seule. + + + Pression P (GPa) calculée pour NaCl B2 d'après +Sakai (2011), Birch-Murnaghan. Résultat en lecture seule. + + + Pression P (GPa) calculée pour NaCl B2 d'après +Sakai (2011), Vinet. Résultat en lecture seule. + + + Pression P (GPa) calculée pour MgO d'après Jackson +(1998), BM3 + Mie-Grüneisen. Résultat en lecture seule. + + + Pression P (GPa) calculée pour MgO d'après Dewaele +(2000), BM3 + Mie-Grüneisen. Résultat en lecture seule. + + + Pression P (GPa) calculée pour MgO d'après Aizawa +(2006), BM3 + Mie-Grüneisen. Résultat en lecture seule. + + + Pression P (GPa) calculée pour MgO d'après +Tange (2009), Vinet. Résultat en lecture seule. + + + Pression P (GPa) calculée pour MgO d'après Tange +(2009), Birch-Murnaghan. Résultat en lecture seule. + + + Pression P (GPa) calculée pour Al2O3 (corindon) +d'après Dubrovinsky (1998). Résultat en lecture seule. + + + Pression P (GPa) calculée pour l'Ar +solide d'après Ross (1986). Résultat en lecture seule. + + + Pression P (GPa) calculée pour l'Ar solide d'après Jephcoat +(1998), dépendante de la température. Résultat en lecture seule. + + + Pression P (GPa) calculée pour le rhénium d'après Zha (2004) ; +utilise le volume de référence V0. Résultat en lecture seule. + + + Pression P (GPa) calculée pour le rhénium d'après +Anzellini, Vinet avec K0/K0' fixés. Résultat en lecture seule. + + + Pression P (GPa) calculée pour le rhénium d'après +Sakai, Vinet avec K0/K0' fixés. Résultat en lecture seule. + + + Pression P (GPa) calculée pour le +rhénium d'après Dubrovinsky, Birch-Murnaghan +d'ordre 4. Résultat en lecture seule. + + + Pression P (GPa) calculée pour le molybdène d'après Huang +(2016), BM3 + Mie-Grüneisen-Debye. Résultat en lecture seule. + + + Pression P (GPa) calculée pour le molybdène +d'après Zhao (2000), BM4 + correction de +pression thermique. Résultat en lecture seule. + + + Pression P (GPa) calculée pour le plomb d'après +Strassle (2014), forme Vinet avec B(T), B'(T), +a0(T) issus d'une table intégrée. Résultat en lecture seule. + + diff --git a/PDIndexer/FormEOS.it.resx b/PDIndexer/FormEOS.it.resx new file mode 100644 index 0000000..c0f03ea --- /dev/null +++ b/PDIndexer/FormEOS.it.resx @@ -0,0 +1,419 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + Platino + + + Å + + + Å + + + Å + + + Å + + + Oro + + + Å + + + Å + + + Periclasio + + + Å + + + Å + + + ų + + + ų + + + Corindone + + + Å + + + Å + + + ų + + + ų + + + ų + + + ų + + + Å + + + Å + + + Pt (Platino) + + + Au (Oro) + + + MgO (Periclasio) + + + Al2O3 (Corindone) + + + Temperatura + + + Equazioni di stato + + + Temperatura del campione T (K) a cui la cella è stata +misurata. Condivisa da tutti gli standard; aumentando T +si aggiunge pressione termica e si abbassa la P calcolata. + + + Temperatura di riferimento T0 (K) dei valori di +riferimento a0/V0; usata dai modelli Pt (Matsui) e Pb. Di solito +300 K. Distinta dalla temperatura di misura T. + + + Parametro di cella misurato a (Å) del +marcatore d'oro (Au); V = a³ viene fornito a +tutte le equazioni di stato dell'Au per calcolare P. + + + Parametro di cella misurato a (Å) del marcatore di platino +(Pt); V = a³ per l'equazione di stato del Pt. + + + Parametro di cella misurato a (Å) +della fase B1 (salgemma) del NaCl. + + + Parametro di cella misurato a (Å) della fase B2 (tipo CsCl) +ad alta pressione del NaCl (fase distinta dalla B1). + + + Parametro di cella misurato a (Å) del +marcatore MgO (periclasio) (predefinito 4.2112); +V = a³ per l'equazione di stato del MgO. + + + Volume di cella elementare misurato V (ų) dell'Al2O3 (corindone). +Questo standard usa direttamente il volume, non a. + + + Parametro di cella misurato a (Å) dell'argon solido +(Ar). I modelli dell'Ar usano a direttamente (nessun a0). + + + Volume di cella elementare misurato V (ų) del renio (Re). + + + Volume di cella elementare misurato V (ų) +del molibdeno (Mo) (predefinito 31.14). + + + Parametro di cella misurato a (Å) del piombo (Pb); +il modello Strassle usa a/a0(T) in forma di Vinet. + + + Parametro di cella di riferimento a pressione nulla a0 (Å) dell' +Au (predefinito 4.07825); P dipende dal rapporto V/V0. + + + Parametro di cella di riferimento +a pressione nulla a0 (Å) del Pt (predefinito 3.9231). + + + Parametro di cella di riferimento a pressione nulla +a0 (Å) della fase NaCl B1 (predefinito 5.639). + + + Parametro di cella di riferimento a0 (Å) +per il NaCl B2 (riferimento di sola lettura; i +modelli B2 calcolano P direttamente da a). + + + Parametro reticolare di riferimento a pressione nulla +a0 (Å) di MgO (predefinito 4.2112). + + + Volume di cella elementare di riferimento a pressione nulla +V0 (ų) di Al2O3 (predefinito 255.89472). + + + Parametro reticolare di riferimento a0 (Å) di Ar (solo per +visualizzazione; i modelli Ross/Jephcoat non lo utilizzano). + + + Volume di riferimento a pressione nulla V0 (ų) +di Re (predefinito 29.42795); usato dal +modello Zha (gli altri usano un V0 integrato). + + + Volume di riferimento a pressione nulla V0 (ų) di Mo (predefinito +31.14); usato dai modelli Huang (MGD) e Zhao. + + + Parametro reticolare di riferimento a pressione nulla +a0 (Å) di Pb (predefinito 4.95059); scala la +tabella interna a0(T) sul tuo campione a T0. + + + Mostra o nasconde il pannello dello standard di pressione oro (Au). + + + Mostra o nasconde il pannello dello standard di pressione platino (Pt). + + + Mostra o nasconde il pannello NaCl B1 (fase salgemma). + + + Mostra o nasconde il pannello NaCl B2 (fase ad alta +pressione tipo CsCl). + + + Mostra o nasconde il pannello MgO (periclasio). + + + Mostra o nasconde il pannello Al2O3 (corindone). + + + Mostra o nasconde il pannello argon solido (Ar). + + + Mostra o nasconde il pannello renio (Re). + + + Mostra o nasconde il pannello molibdeno (Mo). + + + Mostra o nasconde il pannello piombo (Pb). + + + Pressione P (GPa) calcolata per l'oro +secondo Jamieson (1982). Risultato in sola lettura. + + + Pressione P (GPa) calcolata per l'oro +secondo Anderson (1989). Risultato in sola lettura. + + + Pressione P (GPa) calcolata per l'oro secondo Sim +(2002), BM3 + Mie-Grüneisen. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per l'oro +secondo Tsuchiya (2003). Risultato in sola lettura. + + + Pressione P (GPa) calcolata per l'oro +secondo Yokoo (2009). Risultato in sola lettura. + + + Pressione P (GPa) calcolata per l'oro secondo +Fratanduono (2021), Vinet. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per il platino +secondo Jamieson (1982). Risultato in sola lettura. + + + Pressione P (GPa) calcolata per il platino +secondo Holmes (1989). Risultato in sola lettura. + + + Pressione P (GPa) calcolata per il platino +secondo Matsui (2009); usa la temperatura +di riferimento T0. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per il platino +secondo Yokoo (2009). Risultato in sola lettura. + + + Pressione P (GPa) calcolata per il platino secondo +Fratanduono (2021), Vinet. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per NaCl B1 +secondo Brown (1999). Risultato in sola lettura. + + + Pressione P (GPa) calcolata per NaCl B1 +secondo Matsui (2012). Risultato in sola lettura. + + + Pressione P (GPa) calcolata per NaCl B1 +secondo Skelton (1984). Risultato in sola lettura. + + + Pressione P (GPa) calcolata per NaCl B2 +secondo Sata (2002), calibrata in modo incrociato +sulla scala Pt. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per NaCl B2 +secondo Sata (2002), calibrata in modo incrociato +sulla scala MgO. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per NaCl B2 +secondo Ueda (2008). Risultato in sola lettura. + + + Pressione P (GPa) calcolata per NaCl B2 secondo +Sakai (2011), Birch-Murnaghan. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per NaCl B2 secondo +Sakai (2011), Vinet. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per MgO secondo Jackson +(1998), BM3 + Mie-Grüneisen. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per MgO secondo Dewaele +(2000), BM3 + Mie-Grüneisen. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per MgO secondo Aizawa +(2006), BM3 + Mie-Grüneisen. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per MgO secondo +Tange (2009), Vinet. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per MgO secondo Tange +(2009), Birch-Murnaghan. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per Al2O3 (corindone) +secondo Dubrovinsky (1998). Risultato in sola lettura. + + + Pressione P (GPa) calcolata per Ar +solido secondo Ross (1986). Risultato in sola lettura. + + + Pressione P (GPa) calcolata per Ar solido secondo Jephcoat +(1998), dipendente dalla temperatura. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per il renio secondo Zha (2004); +usa il volume di riferimento V0. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per il renio secondo +Anzellini, Vinet con K0/K0' fissi. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per il renio secondo +Sakai, Vinet con K0/K0' fissi. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per il +renio secondo Dubrovinsky, Birch-Murnaghan +di 4° ordine. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per il molibdeno secondo Huang +(2016), BM3 + Mie-Grüneisen-Debye. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per il molibdeno +secondo Zhao (2000), BM4 + correzione di +pressione termica. Risultato in sola lettura. + + + Pressione P (GPa) calcolata per il piombo secondo +Strassle (2014), forma Vinet con B(T), B'(T), +a0(T) da una tabella integrata. Risultato in sola lettura. + + diff --git a/PDIndexer/FormEOS.ja.resx b/PDIndexer/FormEOS.ja.resx index 10eb53d..ccc9ad4 100644 --- a/PDIndexer/FormEOS.ja.resx +++ b/PDIndexer/FormEOS.ja.resx @@ -17,15 +17,6 @@ 2.0 System.Resources.ResXResourceReader, System.Windows.Forms, ... 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AAAAAAAAAAAAAABiYv84OP84OP9PT/8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA - AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACtrf84OP84OP84OP84OP+U - lP8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA - AAAAAAAAAAAAAAAAAAAAAAAAAACnp/+Skv9QUP9QUP+IiP+env8AAAAAAAAAAAAAAAAAAAAAAAAAAAAA - AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADm - 5v84OP84OP/Nzf8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA - AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADm5v84OP84OP/Nzf8AAAAAAAAAAAAAAAAA - AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA - AAAAAAAAAAAAAADm5v84OP84OP/Nzf8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA - AAD/+P////j////4////4D////B////wA//8AAH//AAAf/wAAD/8AAAP/AAAD/wAAA/4AAAP4AAABwAA - AAAAAAAAAAAAAAAAAAfgAAAX+AAAH/gAAB/4AAAf/AAAH/8AAB//gAAf/+Af///+H////A////wP///+ - H////h////4f/w== - - 測定時の試料温度 T（K）です。全標準物質で共通に使われ、 温度を上げると熱圧力が加わり算出圧力 P は下がります。 diff --git a/PDIndexer/FormEOS.ko.resx b/PDIndexer/FormEOS.ko.resx new file mode 100644 index 0000000..4cf1b76 --- /dev/null +++ b/PDIndexer/FormEOS.ko.resx @@ -0,0 +1,419 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + 백금 + + + Å + + + Å + + + Å + + + Å + + + 금 + + + Å + + + Å + + + 페리클레이스 + + + Å + + + Å + + + ų + + + ų + + + 강옥 + + + Å + + + Å + + + ų + + + ų + + + ų + + + ų + + + Å + + + Å + + + Pt (백금) + + + Au (금) + + + MgO (페리클레이스) + + + Al2O3 (커런덤) + + + 온도 + + + 상태 방정식 + + + 격자를 측정한 시료 온도 T (K)입니다. 모든 표준 물질에서 +공통으로 사용되며, T를 높이면 열압력이 더해져 +계산된 압력 P가 낮아집니다. + + + a0/V0 참조값의 기준 온도 T0 (K)입니다. Pt (Matsui)와 +Pb 모델에서 사용됩니다. 보통 300 K입니다. +측정 온도 T와는 다릅니다. + + + 금 (Au) 표준의 측정 격자 상수 a (Å)입니다. +V = a³ 으로 모든 Au 상태 방정식에 입력되어 +P를 계산합니다. + + + 백금 (Pt) 표준의 측정 격자 상수 a (Å)입니다. +V = a³ 으로 Pt 상태 방정식에 사용됩니다. + + + NaCl의 B1 (암염형) 상의 +측정 격자 상수 a (Å)입니다. + + + NaCl의 고압 B2 (CsCl형) 상의 측정 격자 상수 +a (Å)입니다 (B1 상과는 별개의 상). + + + MgO (페리클레이스) 표준의 측정 격자 상수 +a (Å)입니다 (기본값 4.2112). V = a³ 으로 +MgO 상태 방정식에 사용됩니다. + + + Al2O3 (커런덤)의 측정 단위 격자 부피 V (ų)입니다. +이 표준은 a가 아니라 부피를 직접 입력받습니다. + + + 고체 아르곤 (Ar)의 측정 격자 상수 a (Å)입니다. +Ar 모델은 a0 없이 a를 직접 사용합니다. + + + 레늄 (Re)의 측정 단위 격자 부피 V (ų)입니다. + + + 몰리브덴 (Mo)의 측정 단위 격자 부피 V (ų)입니다 +(기본값 31.14). + + + 납 (Pb)의 측정 격자 상수 a (Å)입니다. +Strassle 모델은 a/a0(T)를 Vinet 형식으로 사용합니다. + + + Au의 영압력 기준 격자 상수 a0 (Å)입니다 +(기본값 4.07825). P는 V/V0 비에 따라 달라집니다. + + + Pt의 영압력 기준 격자 +상수 a0 (Å)입니다 (기본값 3.9231). + + + NaCl B1 상의 영압력 기준 격자 상수 +a0 (Å)입니다 (기본값 5.639). + + + NaCl B2의 기준 격자 상수 a0 (Å)입니다 +(읽기 전용 참조값. B2 모델은 a에서 +P를 직접 계산합니다). + + + MgO의 상압 기준 격자 상수 +a0 (Å)입니다 (기본값 4.2112). + + + Al2O3의 상압 기준 단위 격자 부피 +V0 (ų)입니다 (기본값 255.89472). + + + Ar의 기준 격자 상수 a0 (Å)입니다 (참조 표시 +전용이며, Ross/Jephcoat 모델에서는 사용하지 않습니다). + + + Re의 상압 기준 부피 V0 (ų)입니다 +(기본값 29.42795). Zha 모델에서 +사용하며, 나머지는 내장 V0를 사용합니다. + + + Mo의 상압 기준 부피 V0 (ų)입니다 (기본값 +31.14). Huang (MGD) 및 Zhao 모델에서 사용합니다. + + + Pb의 상압 기준 격자 상수 +a0 (Å)입니다 (기본값 4.95059). 내장된 a0(T) +표를 T0에서 시료에 맞게 보정합니다. + + + 금 (Au) 압력 표준 패널을 표시하거나 숨깁니다. + + + 백금 (Pt) 압력 표준 패널을 표시하거나 숨깁니다. + + + NaCl B1 (암염형 상) 패널을 표시하거나 숨깁니다. + + + NaCl B2 (CsCl형 +고압 상) 패널을 표시하거나 숨깁니다. + + + MgO (페리클레이스) 패널을 표시하거나 숨깁니다. + + + Al2O3 (커런덤) 패널을 표시하거나 숨깁니다. + + + 고체 아르곤 (Ar) 패널을 표시하거나 숨깁니다. + + + 레늄 (Re) 패널을 표시하거나 숨깁니다. + + + 몰리브덴 (Mo) 패널을 표시하거나 숨깁니다. + + + 납 (Pb) 패널을 표시하거나 숨깁니다. + + + Jamieson (1982)로 계산한 금의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Anderson (1989)로 계산한 금의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Sim (2002), BM3 + Mie-Grüneisen으로 계산한 +금의 압력 P (GPa)입니다. 읽기 전용 결과. + + + Tsuchiya (2003)으로 계산한 금의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Yokoo (2009)로 계산한 금의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Fratanduono (2021), Vinet으로 계산한 +금의 압력 P (GPa)입니다. 읽기 전용 결과. + + + Jamieson (1982)로 계산한 백금의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Holmes (1989)로 계산한 백금의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Matsui (2009)로 계산한 백금의 +압력 P (GPa)입니다. 기준 온도 T0를 +사용합니다. 읽기 전용 결과. + + + Yokoo (2009)로 계산한 백금의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Fratanduono (2021), Vinet으로 계산한 +백금의 압력 P (GPa)입니다. 읽기 전용 결과. + + + Brown (1999)로 계산한 NaCl B1의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Matsui (2012)로 계산한 NaCl B1의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Skelton (1984)로 계산한 NaCl B1의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Sata (2002)로 계산하고 Pt 척도에 +교차 보정한 NaCl B2의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Sata (2002)로 계산하고 MgO 척도에 +교차 보정한 NaCl B2의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Ueda (2008)으로 계산한 NaCl B2의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Sakai (2011), Birch-Murnaghan으로 계산한 +NaCl B2의 압력 P (GPa)입니다. 읽기 전용 결과. + + + Sakai (2011), Vinet으로 계산한 +NaCl B2의 압력 P (GPa)입니다. 읽기 전용 결과. + + + Jackson (1998), BM3 + Mie-Grüneisen으로 계산한 +MgO의 압력 P (GPa)입니다. 읽기 전용 결과. + + + Dewaele (2000), BM3 + Mie-Grüneisen으로 계산한 +MgO의 압력 P (GPa)입니다. 읽기 전용 결과. + + + Aizawa (2006), BM3 + Mie-Grüneisen으로 계산한 +MgO의 압력 P (GPa)입니다. 읽기 전용 결과. + + + Tange (2009), Vinet으로 계산한 +MgO의 압력 P (GPa)입니다. 읽기 전용 결과. + + + Tange (2009), Birch-Murnaghan으로 계산한 +MgO의 압력 P (GPa)입니다. 읽기 전용 결과. + + + Dubrovinsky (1998)으로 계산한 Al2O3 (커런덤)의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Ross (1986)으로 계산한 고체 +Ar의 압력 P (GPa)입니다. 읽기 전용 결과. + + + Jephcoat (1998), 온도 의존으로 계산한 고체 +Ar의 압력 P (GPa)입니다. 읽기 전용 결과. + + + Zha (2004)로 계산한 레늄의 압력 P (GPa)입니다. +기준 부피 V0를 사용합니다. 읽기 전용 결과. + + + K0/K0'을 고정한 Anzellini Vinet으로 계산한 +레늄의 압력 P (GPa)입니다. 읽기 전용 결과. + + + K0/K0'을 고정한 Sakai Vinet으로 계산한 +레늄의 압력 P (GPa)입니다. 읽기 전용 결과. + + + Dubrovinsky, 4차 +Birch-Murnaghan으로 계산한 레늄의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Huang (2016), BM3 + Mie-Grüneisen-Debye로 계산한 +몰리브덴의 압력 P (GPa)입니다. 읽기 전용 결과. + + + Zhao (2000), BM4 + 열압력 보정으로 +계산한 몰리브덴의 +압력 P (GPa)입니다. 읽기 전용 결과. + + + Strassle (2014), 내장 표에서 가져온 B(T), B'(T), +a0(T)를 사용하는 Vinet 형식으로 계산한 납의 +압력 P (GPa)입니다. 읽기 전용 결과. + + diff --git a/PDIndexer/FormEOS.pt.resx b/PDIndexer/FormEOS.pt.resx new file mode 100644 index 0000000..6d74a71 --- /dev/null +++ b/PDIndexer/FormEOS.pt.resx @@ -0,0 +1,419 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + Platina + + + Å + + + Å + + + Å + + + Å + + + Ouro + + + Å + + + Å + + + Periclásio + + + Å + + + Å + + + ų + + + ų + + + Coríndon + + + Å + + + Å + + + ų + + + ų + + + ų + + + ų + + + Å + + + Å + + + Pt (Platina) + + + Au (Ouro) + + + MgO (Periclásio) + + + Al2O3 (Coríndon) + + + Temperatura + + + Equações de estado + + + Temperatura da amostra T (K) em que a célula foi +medida. Compartilhada por todos os padrões; aumentar T +adiciona pressão térmica e reduz o P calculado. + + + Temperatura de referência T0 (K) dos valores de referência +a0/V0; usada pelos modelos Pt (Matsui) e Pb. Normalmente +300 K. Distinta da temperatura de medição T. + + + Parâmetro de rede a (Å) medido do +marcador de ouro (Au); V = a³ é fornecido a +todas as equações de estado do Au para calcular P. + + + Parâmetro de rede a (Å) medido do marcador +de platina (Pt); V = a³ para a equação de estado do Pt. + + + Parâmetro de rede a (Å) medido da +fase B1 (sal-gema) do NaCl. + + + Parâmetro de rede a (Å) medido da fase B2 (tipo CsCl) de +alta pressão do NaCl (uma fase distinta da B1). + + + Parâmetro de rede a (Å) medido do +marcador de MgO (periclásio) (padrão 4.2112); +V = a³ para a equação de estado do MgO. + + + Volume da célula unitária V (ų) medido de Al2O3 (coríndon). +Este padrão usa o volume diretamente, não a. + + + Parâmetro de rede a (Å) medido do argônio sólido +(Ar). Os modelos de Ar usam a diretamente (sem a0). + + + Volume da célula unitária V (ų) medido do rênio (Re). + + + Volume da célula unitária V (ų) medido +do molibdênio (Mo) (padrão 31.14). + + + Parâmetro de rede a (Å) medido do chumbo (Pb); +o modelo Strässle usa a/a0(T) numa forma de Vinet. + + + Parâmetro de rede de referência à pressão zero a0 (Å) do +Au (padrão 4.07825); P depende da razão V/V0. + + + Parâmetro de rede de referência +à pressão zero a0 (Å) do Pt (padrão 3.9231). + + + Parâmetro de rede de referência à pressão zero +a0 (Å) da fase B1 do NaCl (padrão 5.639). + + + Parâmetro de rede de referência a0 (Å) +para o NaCl B2 (referência somente leitura; os +modelos B2 calculam P diretamente a partir de a). + + + Parâmetro de rede de referência a0 (Å) +à pressão zero do MgO (padrão 4.2112). + + + Volume de célula unitária de referência +V0 (ų) à pressão zero do Al2O3 (padrão 255.89472). + + + Parâmetro de rede de referência a0 (Å) do Ar (apenas +exibição; os modelos Ross/Jephcoat não o utilizam). + + + Volume de referência V0 (ų) à pressão zero +do Re (padrão 29.42795); usado pelo +modelo Zha (os outros usam um V0 interno). + + + Volume de referência V0 (ų) à pressão zero do Mo (padrão +31.14); usado pelos modelos Huang (MGD) e Zhao. + + + Parâmetro de rede de referência a0 (Å) +à pressão zero do Pb (padrão 4.95059); ajusta a +tabela interna a0(T) à sua amostra em T0. + + + Mostrar ou ocultar o painel do padrão de pressão de ouro (Au). + + + Mostrar ou ocultar o painel do padrão de pressão de platina (Pt). + + + Mostrar ou ocultar o painel do NaCl B1 (fase tipo sal-gema). + + + Mostrar ou ocultar o painel do NaCl B2 (fase de +alta pressão tipo CsCl). + + + Mostrar ou ocultar o painel do MgO (periclásio). + + + Mostrar ou ocultar o painel do Al2O3 (coríndon). + + + Mostrar ou ocultar o painel do argônio sólido (Ar). + + + Mostrar ou ocultar o painel do rênio (Re). + + + Mostrar ou ocultar o painel do molibdênio (Mo). + + + Mostrar ou ocultar o painel do chumbo (Pb). + + + Pressão P (GPa) calculada para o ouro +segundo Jamieson (1982). Resultado somente leitura. + + + Pressão P (GPa) calculada para o ouro +segundo Anderson (1989). Resultado somente leitura. + + + Pressão P (GPa) calculada para o ouro segundo Sim +(2002), BM3 + Mie-Grüneisen. Resultado somente leitura. + + + Pressão P (GPa) calculada para o ouro +segundo Tsuchiya (2003). Resultado somente leitura. + + + Pressão P (GPa) calculada para o ouro +segundo Yokoo (2009). Resultado somente leitura. + + + Pressão P (GPa) calculada para o ouro segundo +Fratanduono (2021), Vinet. Resultado somente leitura. + + + Pressão P (GPa) calculada para a platina +segundo Jamieson (1982). Resultado somente leitura. + + + Pressão P (GPa) calculada para a platina +segundo Holmes (1989). Resultado somente leitura. + + + Pressão P (GPa) calculada para a platina +segundo Matsui (2009); usa a temperatura +de referência T0. Resultado somente leitura. + + + Pressão P (GPa) calculada para a platina +segundo Yokoo (2009). Resultado somente leitura. + + + Pressão P (GPa) calculada para a platina segundo +Fratanduono (2021), Vinet. Resultado somente leitura. + + + Pressão P (GPa) calculada para o NaCl B1 +segundo Brown (1999). Resultado somente leitura. + + + Pressão P (GPa) calculada para o NaCl B1 +segundo Matsui (2012). Resultado somente leitura. + + + Pressão P (GPa) calculada para o NaCl B1 +segundo Skelton (1984). Resultado somente leitura. + + + Pressão P (GPa) calculada para o NaCl B2 +segundo Sata (2002), calibrado de forma cruzada +à escala Pt. Resultado somente leitura. + + + Pressão P (GPa) calculada para o NaCl B2 +segundo Sata (2002), calibrado de forma cruzada +à escala MgO. Resultado somente leitura. + + + Pressão P (GPa) calculada para o NaCl B2 +segundo Ueda (2008). Resultado somente leitura. + + + Pressão P (GPa) calculada para o NaCl B2 segundo +Sakai (2011), Birch-Murnaghan. Resultado somente leitura. + + + Pressão P (GPa) calculada para o NaCl B2 segundo +Sakai (2011), Vinet. Resultado somente leitura. + + + Pressão P (GPa) calculada para o MgO segundo Jackson +(1998), BM3 + Mie-Grüneisen. Resultado somente leitura. + + + Pressão P (GPa) calculada para o MgO segundo Dewaele +(2000), BM3 + Mie-Grüneisen. Resultado somente leitura. + + + Pressão P (GPa) calculada para o MgO segundo Aizawa +(2006), BM3 + Mie-Grüneisen. Resultado somente leitura. + + + Pressão P (GPa) calculada para o MgO segundo +Tange (2009), Vinet. Resultado somente leitura. + + + Pressão P (GPa) calculada para o MgO segundo Tange +(2009), Birch-Murnaghan. Resultado somente leitura. + + + Pressão P (GPa) calculada para o Al2O3 (coríndon) +segundo Dubrovinsky (1998). Resultado somente leitura. + + + Pressão P (GPa) calculada para o +Ar sólido segundo Ross (1986). Resultado somente leitura. + + + Pressão P (GPa) calculada para o Ar sólido segundo Jephcoat +(1998), dependente da temperatura. Resultado somente leitura. + + + Pressão P (GPa) calculada para o rênio segundo Zha (2004); +usa o volume de referência V0. Resultado somente leitura. + + + Pressão P (GPa) calculada para o rênio segundo +Anzellini, Vinet com K0/K0' fixos. Resultado somente leitura. + + + Pressão P (GPa) calculada para o rênio segundo +Sakai, Vinet com K0/K0' fixos. Resultado somente leitura. + + + Pressão P (GPa) calculada para o +rênio segundo Dubrovinsky, Birch-Murnaghan +de 4ª ordem. Resultado somente leitura. + + + Pressão P (GPa) calculada para o molibdênio segundo Huang +(2016), BM3 + Mie-Grüneisen-Debye. Resultado somente leitura. + + + Pressão P (GPa) calculada para o molibdênio +segundo Zhao (2000), BM4 + correção de +pressão térmica. Resultado somente leitura. + + + Pressão P (GPa) calculada para o chumbo segundo +Strassle (2014), forma Vinet com B(T), B'(T), +a0(T) de uma tabela interna. Resultado somente leitura. + + diff --git a/PDIndexer/FormEOS.ru.resx b/PDIndexer/FormEOS.ru.resx new file mode 100644 index 0000000..047ad90 --- /dev/null +++ b/PDIndexer/FormEOS.ru.resx @@ -0,0 +1,419 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + Платина + + + Å + + + Å + + + Å + + + Å + + + Золото + + + Å + + + Å + + + Периклаз + + + Å + + + Å + + + ų + + + ų + + + Корунд + + + Å + + + Å + + + ų + + + ų + + + ų + + + ų + + + Å + + + Å + + + Pt (платина) + + + Au (золото) + + + MgO (периклаз) + + + Al2O3 (корунд) + + + Температура + + + Уравнения состояния + + + Температура образца T (K), при которой измерялась +ячейка. Общая для всех стандартов; повышение T +добавляет тепловое давление и снижает рассчитанное P. + + + Опорная температура T0 (K) опорных значений a0/V0; +используется моделями Pt (Matsui) и Pb. Обычно +300 K. Отличается от температуры измерения T. + + + Измеренный параметр ячейки a (Å) маркера +золота (Au); V = a³ передаётся во все +уравнения состояния Au для расчёта P. + + + Измеренный параметр ячейки a (Å) маркера платины +(Pt); V = a³ для уравнения состояния Pt. + + + Измеренный параметр ячейки a (Å) +фазы B1 (каменная соль) NaCl. + + + Измеренный параметр ячейки a (Å) фазы B2 (тип CsCl) +высокого давления NaCl (фаза, отдельная от B1). + + + Измеренный параметр ячейки a (Å) маркера +MgO (периклаз) (по умолчанию 4.2112); +V = a³ для уравнения состояния MgO. + + + Измеренный объём элементарной ячейки V (ų) Al2O3 (корунд). +Этот стандарт принимает объём напрямую, не a. + + + Измеренный параметр ячейки a (Å) твёрдого аргона +(Ar). Модели Ar используют a напрямую (без a0). + + + Измеренный объём элементарной ячейки V (ų) рения (Re). + + + Измеренный объём элементарной ячейки V (ų) +молибдена (Mo) (по умолчанию 31.14). + + + Измеренный параметр ячейки a (Å) свинца (Pb); +модель Strassle использует a/a0(T) в форме Vinet. + + + Опорный параметр ячейки при нулевом давлении a0 (Å) +Au (по умолчанию 4.07825); P зависит от отношения V/V0. + + + Опорный параметр ячейки при нулевом +давлении a0 (Å) Pt (по умолчанию 3.9231). + + + Опорный параметр ячейки при нулевом давлении +a0 (Å) фазы NaCl B1 (по умолчанию 5.639). + + + Опорный параметр ячейки a0 (Å) +для NaCl B2 (опорное значение только для чтения; +модели B2 рассчитывают P напрямую из a). + + + Опорный параметр решётки a0 (Å) при нулевом +давлении для MgO (по умолчанию 4.2112). + + + Опорный объём элементарной ячейки при нулевом +давлении V0 (ų) для Al2O3 (по умолчанию 255.89472). + + + Опорный параметр решётки a0 (Å) для Ar (только для +отображения; модели Ross/Jephcoat его не используют). + + + Опорный объём при нулевом давлении V0 (ų) +для Re (по умолчанию 29.42795); используется +моделью Zha (остальные используют встроенный V0). + + + Опорный объём при нулевом давлении V0 (ų) для Mo (по +умолчанию 31.14); используется моделями Huang (MGD) и Zhao. + + + Опорный параметр решётки при нулевом давлении +a0 (Å) для Pb (по умолчанию 4.95059); масштабирует +встроенную таблицу a0(T) под ваш образец при T0. + + + Показать или скрыть панель эталона давления золота (Au). + + + Показать или скрыть панель эталона давления платины (Pt). + + + Показать или скрыть панель NaCl B1 (фаза каменной соли). + + + Показать или скрыть панель NaCl B2 (фаза высокого +давления типа CsCl). + + + Показать или скрыть панель MgO (периклаз). + + + Показать или скрыть панель Al2O3 (корунд). + + + Показать или скрыть панель твёрдого аргона (Ar). + + + Показать или скрыть панель рения (Re). + + + Показать или скрыть панель молибдена (Mo). + + + Показать или скрыть панель свинца (Pb). + + + Вычисленное давление P (GPa) для золота +по Jamieson (1982). Результат только для чтения. + + + Вычисленное давление P (GPa) для золота +по Anderson (1989). Результат только для чтения. + + + Вычисленное давление P (GPa) для золота по Sim +(2002), BM3 + Mie-Grüneisen. Результат только для чтения. + + + Вычисленное давление P (GPa) для золота +по Tsuchiya (2003). Результат только для чтения. + + + Вычисленное давление P (GPa) для золота +по Yokoo (2009). Результат только для чтения. + + + Вычисленное давление P (GPa) для золота по +Fratanduono (2021), Vinet. Результат только для чтения. + + + Вычисленное давление P (GPa) для платины +по Jamieson (1982). Результат только для чтения. + + + Вычисленное давление P (GPa) для платины +по Holmes (1989). Результат только для чтения. + + + Вычисленное давление P (GPa) для платины +по Matsui (2009); использует опорную +температуру T0. Результат только для чтения. + + + Вычисленное давление P (GPa) для платины +по Yokoo (2009). Результат только для чтения. + + + Вычисленное давление P (GPa) для платины по +Fratanduono (2021), Vinet. Результат только для чтения. + + + Вычисленное давление P (GPa) для NaCl B1 +по Brown (1999). Результат только для чтения. + + + Вычисленное давление P (GPa) для NaCl B1 +по Matsui (2012). Результат только для чтения. + + + Вычисленное давление P (GPa) для NaCl B1 +по Skelton (1984). Результат только для чтения. + + + Вычисленное давление P (GPa) для NaCl B2 +по Sata (2002), с перекрёстной калибровкой +по шкале Pt. Результат только для чтения. + + + Вычисленное давление P (GPa) для NaCl B2 +по Sata (2002), с перекрёстной калибровкой +по шкале MgO. Результат только для чтения. + + + Вычисленное давление P (GPa) для NaCl B2 +по Ueda (2008). Результат только для чтения. + + + Вычисленное давление P (GPa) для NaCl B2 по +Sakai (2011), Birch-Murnaghan. Результат только для чтения. + + + Вычисленное давление P (GPa) для NaCl B2 по +Sakai (2011), Vinet. Результат только для чтения. + + + Вычисленное давление P (GPa) для MgO по Jackson +(1998), BM3 + Mie-Grüneisen. Результат только для чтения. + + + Вычисленное давление P (GPa) для MgO по Dewaele +(2000), BM3 + Mie-Grüneisen. Результат только для чтения. + + + Вычисленное давление P (GPa) для MgO по Aizawa +(2006), BM3 + Mie-Grüneisen. Результат только для чтения. + + + Вычисленное давление P (GPa) для MgO по +Tange (2009), Vinet. Результат только для чтения. + + + Вычисленное давление P (GPa) для MgO по Tange +(2009), Birch-Murnaghan. Результат только для чтения. + + + Вычисленное давление P (GPa) для Al2O3 (корунд) +по Dubrovinsky (1998). Результат только для чтения. + + + Вычисленное давление P (GPa) для твёрдого +Ar по Ross (1986). Результат только для чтения. + + + Вычисленное давление P (GPa) для твёрдого Ar по Jephcoat +(1998), с учётом температуры. Результат только для чтения. + + + Вычисленное давление P (GPa) для рения по Zha (2004); +использует опорный объём V0. Результат только для чтения. + + + Вычисленное давление P (GPa) для рения по +Anzellini, Vinet с фиксированными K0/K0'. Результат только для чтения. + + + Вычисленное давление P (GPa) для рения по +Sakai, Vinet с фиксированными K0/K0'. Результат только для чтения. + + + Вычисленное давление P (GPa) для +рения по Dubrovinsky, Birch-Murnaghan +4-го порядка. Результат только для чтения. + + + Вычисленное давление P (GPa) для молибдена по Huang +(2016), BM3 + Mie-Grüneisen-Debye. Результат только для чтения. + + + Вычисленное давление P (GPa) для молибдена +по Zhao (2000), BM4 + поправка на +тепловое давление. Результат только для чтения. + + + Вычисленное давление P (GPa) для свинца по +Strassle (2014), форма Vinet с B(T), B'(T), +a0(T) из встроенной таблицы. Результат только для чтения. + + diff --git a/PDIndexer/FormEOS.zh-Hans.resx b/PDIndexer/FormEOS.zh-Hans.resx new file mode 100644 index 0000000..ca894c0 --- /dev/null +++ b/PDIndexer/FormEOS.zh-Hans.resx @@ -0,0 +1,419 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + 铂 + + + Å + + + Å + + + Å + + + Å + + + 金 + + + Å + + + Å + + + 方镁石 + + + Å + + + Å + + + ų + + + ų + + + 刚玉 + + + Å + + + Å + + + ų + + + ų + + + ų + + + ų + + + Å + + + Å + + + Pt（铂） + + + Au（金） + + + MgO（方镁石） + + + Al2O3（刚玉） + + + 温度 + + + 状态方程 + + + 测量晶胞时的试样温度 T（K）。 +所有标准物质共用；升高 T +会增加热压力并降低算得的 P。 + + + a0/V0 参考值的参考温度 T0（K）； +由 Pt（Matsui）和 Pb 模型使用。通常为 +300 K。与测量温度 T 不同。 + + + 金（Au）标记物的测量晶胞参数 a（Å）； +V = a³ 输入到所有 Au 状态方程 +以计算 P。 + + + 铂（Pt）标记物的测量晶胞参数 a（Å）； +V = a³ 用于 Pt 状态方程。 + + + NaCl 的 B1（岩盐型）相的 +测量晶胞参数 a（Å）。 + + + NaCl 高压 B2（CsCl 型）相的测量晶胞参数 +a（Å）（与 B1 相为不同相）。 + + + MgO（方镁石）标记物的测量 +晶胞参数 a（Å）（默认 4.2112）； +V = a³ 用于 MgO 状态方程。 + + + Al2O3（刚玉）的测量晶胞体积 V（ų）。 +该标准物质直接输入体积，而非 a。 + + + 固体氩（Ar）的测量晶胞参数 a（Å）。 +Ar 模型直接使用 a（不使用 a0）。 + + + 铼（Re）的测量晶胞体积 V（ų）。 + + + 钼（Mo）的测量晶胞体积 V（ų） +（默认 31.14）。 + + + 铅（Pb）的测量晶胞参数 a（Å）； +Strassle 模型以 Vinet 形式使用 a/a0(T)。 + + + Au 的零压参考晶胞参数 a0（Å） +（默认 4.07825）；P 取决于 V/V0 比。 + + + Pt 的零压参考晶胞 +参数 a0（Å）（默认 3.9231）。 + + + NaCl B1 相的零压参考晶胞参数 +a0（Å）（默认 5.639）。 + + + NaCl B2 的参考晶胞参数 a0（Å） +（只读参考值；B2 模型 +直接由 a 计算 P）。 + + + MgO 的常压基准晶格常数 +a0 (Å)（默认 4.2112）。 + + + Al2O3 的常压基准晶胞体积 +V0 (ų)（默认 255.89472）。 + + + Ar 的基准晶格常数 a0 (Å)（仅供参考 +显示；Ross/Jephcoat 模型不使用它）。 + + + Re 的常压基准体积 V0 (ų) +（默认 29.42795）；由 +Zha 模型使用（其余使用内置 V0）。 + + + Mo 的常压基准体积 V0 (ų)（默认 +31.14）；由 Huang (MGD) 和 Zhao 模型使用。 + + + Pb 的常压基准晶格常数 +a0 (Å)（默认 4.95059）；在 T0 处将 +内置 a0(T) 表缩放到您的样品。 + + + 显示或隐藏金 (Au) 压力标准面板。 + + + 显示或隐藏铂 (Pt) 压力标准面板。 + + + 显示或隐藏 NaCl B1（岩盐相）面板。 + + + 显示或隐藏 NaCl B2（CsCl 型 +高压相）面板。 + + + 显示或隐藏 MgO（方镁石）面板。 + + + 显示或隐藏 Al2O3（刚玉）面板。 + + + 显示或隐藏固体氩 (Ar) 面板。 + + + 显示或隐藏铼 (Re) 面板。 + + + 显示或隐藏钼 (Mo) 面板。 + + + 显示或隐藏铅 (Pb) 面板。 + + + 由 Jamieson (1982) 计算的金的 +压力 P (GPa)。只读结果。 + + + 由 Anderson (1989) 计算的金的 +压力 P (GPa)。只读结果。 + + + 由 Sim (2002)（BM3 + Mie-Grüneisen） +计算的金的压力 P (GPa)。只读结果。 + + + 由 Tsuchiya (2003) 计算的金的 +压力 P (GPa)。只读结果。 + + + 由 Yokoo (2009) 计算的金的 +压力 P (GPa)。只读结果。 + + + 由 Fratanduono (2021)（Vinet）计算的 +金的压力 P (GPa)。只读结果。 + + + 由 Jamieson (1982) 计算的铂的 +压力 P (GPa)。只读结果。 + + + 由 Holmes (1989) 计算的铂的 +压力 P (GPa)。只读结果。 + + + 由 Matsui (2009) 计算的铂的 +压力 P (GPa)；使用基准 +温度 T0。只读结果。 + + + 由 Yokoo (2009) 计算的铂的 +压力 P (GPa)。只读结果。 + + + 由 Fratanduono (2021)（Vinet）计算的 +铂的压力 P (GPa)。只读结果。 + + + 由 Brown (1999) 计算的 NaCl B1 +的压力 P (GPa)。只读结果。 + + + 由 Matsui (2012) 计算的 NaCl B1 +的压力 P (GPa)。只读结果。 + + + 由 Skelton (1984) 计算的 NaCl B1 +的压力 P (GPa)。只读结果。 + + + 由 Sata (2002) 计算的 NaCl B2 +的压力 P (GPa)，交叉校准至 +Pt 标度。只读结果。 + + + 由 Sata (2002) 计算的 NaCl B2 +的压力 P (GPa)，交叉校准至 +MgO 标度。只读结果。 + + + 由 Ueda (2008) 计算的 NaCl B2 +的压力 P (GPa)。只读结果。 + + + 由 Sakai (2011)（Birch-Murnaghan）计算的 +NaCl B2 的压力 P (GPa)。只读结果。 + + + 由 Sakai (2011)（Vinet）计算的 +NaCl B2 的压力 P (GPa)。只读结果。 + + + 由 Jackson (1998)（BM3 + Mie-Grüneisen） +计算的 MgO 的压力 P (GPa)。只读结果。 + + + 由 Dewaele (2000)（BM3 + Mie-Grüneisen） +计算的 MgO 的压力 P (GPa)。只读结果。 + + + 由 Aizawa (2006)（BM3 + Mie-Grüneisen） +计算的 MgO 的压力 P (GPa)。只读结果。 + + + 由 Tange (2009)（Vinet）计算的 +MgO 的压力 P (GPa)。只读结果。 + + + 由 Tange (2009)（Birch-Murnaghan）计算的 +MgO 的压力 P (GPa)。只读结果。 + + + 由 Dubrovinsky (1998) 计算的 Al2O3（刚玉） +的压力 P (GPa)。只读结果。 + + + 由 Ross (1986) 计算的固体 +Ar 的压力 P (GPa)。只读结果。 + + + 由 Jephcoat (1998)（温度相关）计算的 +固体 Ar 的压力 P (GPa)。只读结果。 + + + 由 Zha (2004) 计算的铼的压力 P (GPa)； +使用基准体积 V0。只读结果。 + + + 由 Anzellini（固定 K0/K0' 的 Vinet）计算的 +铼的压力 P (GPa)。只读结果。 + + + 由 Sakai（固定 K0/K0' 的 Vinet）计算的 +铼的压力 P (GPa)。只读结果。 + + + 由 Dubrovinsky（4 阶 +Birch-Murnaghan）计算的 +铼的压力 P (GPa)。只读结果。 + + + 由 Huang (2016)（BM3 + Mie-Grüneisen-Debye） +计算的钼的压力 P (GPa)。只读结果。 + + + 由 Zhao (2000)（BM4 + 热压力 +校正）计算的钼的 +压力 P (GPa)。只读结果。 + + + 由 Strassle (2014)（Vinet 形式，B(T)、B'(T)、 +a0(T) 取自内置表）计算的 +铅的压力 P (GPa)。只读结果。 + + diff --git a/PDIndexer/FormEOS.zh-Hant.resx b/PDIndexer/FormEOS.zh-Hant.resx new file mode 100644 index 0000000..24f1712 --- /dev/null +++ b/PDIndexer/FormEOS.zh-Hant.resx @@ -0,0 +1,419 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + 鉑 + + + Å + + + Å + + + Å + + + Å + + + 金 + + + Å + + + Å + + + 方鎂石 + + + Å + + + Å + + + ų + + + ų + + + 剛玉 + + + Å + + + Å + + + ų + + + ų + + + ų + + + ų + + + Å + + + Å + + + Pt（鉑） + + + Au（金） + + + MgO（方鎂石） + + + Al2O3（剛玉） + + + 溫度 + + + 狀態方程 + + + 量測晶胞時的試料溫度 T（K）。所有標準 +物質共用；提高 T 會加入熱壓力， +並降低算出的壓力 P。 + + + a0/V0 參考值的基準溫度 T0（K）；供 Pt +（Matsui）與 Pb 模型使用。通常為 300 K。 +與量測溫度 T 不同。 + + + 金（Au）標準的量測晶格參數 a（Å）； +以 V = a³ 代入所有 Au 狀態方程 +以計算 P。 + + + 鉑（Pt）標準的量測晶格參數 a（Å）； +以 V = a³ 用於 Pt 狀態方程。 + + + NaCl B1（岩鹽型）相的量測晶格 +參數 a（Å）。 + + + NaCl 高壓 B2（CsCl 型）相的量測晶格參數 +a（Å）（與 B1 為不同相）。 + + + MgO（方鎂石）標準的量測晶格參數 a（Å） +（預設 4.2112）；以 V = a³ 用於 +MgO 狀態方程。 + + + Al2O3（剛玉）的量測晶胞體積 V（ų）。 +此標準直接輸入體積，而非 a。 + + + 固態氬（Ar）的量測晶格參數 a（Å）。 +Ar 模型直接使用 a（不需 a0）。 + + + 錸（Re）的量測晶胞體積 V（ų）。 + + + 鉬（Mo）的量測晶胞體積 V（ų） +（預設 31.14）。 + + + 鉛（Pb）標準的量測晶格參數 a（Å）； +Strässle 模型以 Vinet 形式使用 a/a0(T)。 + + + Au 的零壓力參考晶格參數 a0（Å）（預設 +4.07825）；P 取決於 V/V0 比值。 + + + Pt 的零壓力參考晶格 +參數 a0（Å）（預設 3.9231）。 + + + NaCl B1 相的零壓力參考晶格參數 +a0（Å）（預設 5.639）。 + + + NaCl B2 的參考晶格參數 a0（Å） +（唯讀參考值；B2 模型直接 +由 a 計算 P）。 + + + MgO 的零壓基準晶格參數 +a0 (Å)（預設 4.2112）。 + + + Al2O3 的零壓基準晶胞體積 +V0 (ų)（預設 255.89472）。 + + + Ar 的基準晶格參數 a0 (Å)（僅供 +參考顯示；Ross/Jephcoat 模型不使用）。 + + + Re 的零壓基準體積 V0 (ų) +（預設 29.42795）；供 Zha +模型使用（其餘使用內建 V0）。 + + + Mo 的零壓基準體積 V0 (ų)（預設 +31.14）；供 Huang (MGD) 與 Zhao 模型使用。 + + + Pb 的零壓基準晶格參數 +a0 (Å)（預設 4.95059）；將內部 +a0(T) 表於 T0 縮放至您的試樣。 + + + 顯示或隱藏金 (Au) 壓力標準面板。 + + + 顯示或隱藏白金 (Pt) 壓力標準面板。 + + + 顯示或隱藏 NaCl B1（岩鹽相）面板。 + + + 顯示或隱藏 NaCl B2（CsCl 型 +高壓相）面板。 + + + 顯示或隱藏 MgO（方鎂石）面板。 + + + 顯示或隱藏 Al2O3（剛玉）面板。 + + + 顯示或隱藏固態氬 (Ar) 面板。 + + + 顯示或隱藏錸 (Re) 面板。 + + + 顯示或隱藏鉬 (Mo) 面板。 + + + 顯示或隱藏鉛 (Pb) 面板。 + + + 依 Jamieson (1982) 計算金的 +壓力 P (GPa)。唯讀結果。 + + + 依 Anderson (1989) 計算金的 +壓力 P (GPa)。唯讀結果。 + + + 依 Sim (2002)（BM3 + Mie-Grüneisen） +計算金的壓力 P (GPa)。唯讀結果。 + + + 依 Tsuchiya (2003) 計算金的 +壓力 P (GPa)。唯讀結果。 + + + 依 Yokoo (2009) 計算金的 +壓力 P (GPa)。唯讀結果。 + + + 依 Fratanduono (2021)（Vinet）計算 +金的壓力 P (GPa)。唯讀結果。 + + + 依 Jamieson (1982) 計算白金的 +壓力 P (GPa)。唯讀結果。 + + + 依 Holmes (1989) 計算白金的 +壓力 P (GPa)。唯讀結果。 + + + 依 Matsui (2009) 計算白金的 +壓力 P (GPa)；使用基準 +溫度 T0。唯讀結果。 + + + 依 Yokoo (2009) 計算白金的 +壓力 P (GPa)。唯讀結果。 + + + 依 Fratanduono (2021)（Vinet）計算 +白金的壓力 P (GPa)。唯讀結果。 + + + 依 Brown (1999) 計算 NaCl B1 的 +壓力 P (GPa)。唯讀結果。 + + + 依 Matsui (2012) 計算 NaCl B1 的 +壓力 P (GPa)。唯讀結果。 + + + 依 Skelton (1984) 計算 NaCl B1 的 +壓力 P (GPa)。唯讀結果。 + + + 依 Sata (2002)（交叉校正至 +Pt 標度）計算 NaCl B2 的 +壓力 P (GPa)。唯讀結果。 + + + 依 Sata (2002)（交叉校正至 +MgO 標度）計算 NaCl B2 的 +壓力 P (GPa)。唯讀結果。 + + + 依 Ueda (2008) 計算 NaCl B2 的 +壓力 P (GPa)。唯讀結果。 + + + 依 Sakai (2011)（Birch-Murnaghan）計算 +NaCl B2 的壓力 P (GPa)。唯讀結果。 + + + 依 Sakai (2011)（Vinet）計算 +NaCl B2 的壓力 P (GPa)。唯讀結果。 + + + 依 Jackson (1998)（BM3 + Mie-Grüneisen） +計算 MgO 的壓力 P (GPa)。唯讀結果。 + + + 依 Dewaele (2000)（BM3 + Mie-Grüneisen） +計算 MgO 的壓力 P (GPa)。唯讀結果。 + + + 依 Aizawa (2006)（BM3 + Mie-Grüneisen） +計算 MgO 的壓力 P (GPa)。唯讀結果。 + + + 依 Tange (2009)（Vinet）計算 +MgO 的壓力 P (GPa)。唯讀結果。 + + + 依 Tange (2009)（Birch-Murnaghan）計算 +MgO 的壓力 P (GPa)。唯讀結果。 + + + 依 Dubrovinsky (1998) 計算 Al2O3（剛玉）的 +壓力 P (GPa)。唯讀結果。 + + + 依 Ross (1986) 計算固態 +Ar 的壓力 P (GPa)。唯讀結果。 + + + 依 Jephcoat (1998)（與溫度相關）計算固態 +Ar 的壓力 P (GPa)。唯讀結果。 + + + 依 Zha (2004) 計算錸的壓力 P (GPa)； +使用基準體積 V0。唯讀結果。 + + + 依 Anzellini（固定 K0/K0' 的 Vinet）計算 +錸的壓力 P (GPa)。唯讀結果。 + + + 依 Sakai（固定 K0/K0' 的 Vinet）計算 +錸的壓力 P (GPa)。唯讀結果。 + + + 依 Dubrovinsky（4 階 +Birch-Murnaghan）計算錸的 +壓力 P (GPa)。唯讀結果。 + + + 依 Huang (2016)（BM3 + Mie-Grüneisen-Debye） +計算鉬的壓力 P (GPa)。唯讀結果。 + + + 依 Zhao (2000)（BM4 + 熱壓力 +修正）計算鉬的 +壓力 P (GPa)。唯讀結果。 + + + 依 Strassle (2014)（Vinet 形式，B(T)、B'(T)、 +a0(T) 取自內建表）計算鉛的 +壓力 P (GPa)。唯讀結果。 + + diff --git a/PDIndexer/FormFitting.cs b/PDIndexer/FormFitting.cs index 0b63f8b..b42b110 100644 --- a/PDIndexer/FormFitting.cs +++ b/PDIndexer/FormFitting.cs @@ -354,7 +354,7 @@ public void Fitting() } - formMain.toolStripStatusLabelCalcTime.Text = $"Calculating Time (Peak Fitting) : {sw.ElapsedMilliseconds}ms"; //260317Cl 文字列連結 → 文字列補間 + formMain.toolStripStatusLabelCalcTime.Text = string.Format(PdiText.CalcTimePeakFitting, sw.ElapsedMilliseconds); //260625Cl 多言語化(旧 $"Calculating Time (Peak Fitting) : {..}ms") //フィッティング結果を diff --git a/PDIndexer/FormFitting.de.resx b/PDIndexer/FormFitting.de.resx new file mode 100644 index 0000000..725e6b1 --- /dev/null +++ b/PDIndexer/FormFitting.de.resx @@ -0,0 +1,238 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + Å + + + Å + + + Take-off-Winkel zurücksetzen + + + In Zwischenablage kopieren + + + Die optimierten Gitterkonstanten in die +Zwischenablage kopieren. Direkt in Excel einfügbar. + + + Auf den Kristall anwenden + + + Die optimierten Gitterkonstanten als +die des gewählten Kristalls anwenden. + + + Optimierte Gitterkonstanten + + + In Zwischenablage kopieren + + + Die Daten der Tabelle unten in die Zwischenablage kopieren. +Direkt in Excel einfügbar. + + + für jeden Kristall einzeln + + + über alle Kristalle + + + Symmetrisches Pearson VII + + + Symmetrisches Pseudo-Voigt + + + Split-Pseudo-Voigt + + + Einfache Suche + + + Split-Pearson VII + + + Auf alle anwenden + + + Die oben gewählte Peakform-Funktion auf +alle Peaks dieses Kristalls anwenden. + + + Peak-Funktion + + + Auf alle anwenden + + + Den obigen FWHM-Anfangswert auf alle +Peaks als anfängliche Peakbreite anwenden. + + + Einheit + + + Anfangs-FWHM + + + Musterzerlegung + + + Suchbereich + + + Einheit + + + Auf alle anwenden + + + Den obigen Suchbereich (halbe Breite des +Fit-Fensters) auf alle Peaks anwenden. + + + Fitting-Optionen + + + Auswahl + + + Peakfarbe + + + Kristall + + + Ber. X + + + Funkt. + + + X-Fehler + + + Intensität + + + Gewicht + + + In Zwischenablage kopieren + + + d-Werte senden +an CellFinder +&& AtomicPositionFinder + + + Gefittete Peaks entfernen + + + Subtrahiert die gefitteten Peakprofile des +ausgewählten Kristalls vom aktuellen +Profil und erzeugt ein neues Profil (unten +benannt). Simple-Such-Peaks werden ausgeschlossen. + + + Name des neuen Profils + + + Peaks entfernen + + + d-Werte senden + + + Als CSV speichern + + + Speichert die untenstehenden Tabellendaten als CSV-Datei. + + + Signif. Stellen + + + Anzahl der in der Peaktabelle angezeigten +signifikanten Stellen (1-16). Nur Anzeige; ohne Einfluss auf das Fitting. + + + Anzahl der in der Peaktabelle angezeigten +signifikanten Stellen (1-16). Nur Anzeige; ohne Einfluss auf das Fitting. + + + Peaks löschen + + + Löscht alle manuell hinzugefügten Peaks des +ausgewählten Kristalls (nur im Flexible-Modus). + + diff --git a/PDIndexer/FormFitting.es.resx b/PDIndexer/FormFitting.es.resx new file mode 100644 index 0000000..730203b --- /dev/null +++ b/PDIndexer/FormFitting.es.resx @@ -0,0 +1,238 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + Å + + + Å + + + Restablecer ángulo de salida + + + Copiar al portapapeles + + + Copiar los parámetros de celda optimizados al +portapapeles. Puede pegarlos directamente en Excel. + + + Aplicar al cristal + + + Aplicar los parámetros de celda optimizados +como los del cristal seleccionado. + + + Parámetros de celda optimizados + + + Copiar al portapapeles + + + Copiar los datos de la tabla de abajo al portapapeles. +Puede pegarlos directamente en Excel. + + + para cada cristal + + + entre cristales + + + Pearson VII simétrico + + + Pseudo-Voigt simétrico + + + Pseudo-Voigt dividido + + + Búsqueda simple + + + Pearson VII dividido + + + Aplicar a todos + + + Aplicar la función de forma de pico seleccionada +arriba a todos los picos de este cristal. + + + Función de pico + + + Aplicar a todos + + + Aplicar el valor inicial de FWHM de arriba a +todos los picos como su anchura de pico inicial. + + + unidad + + + FWHM inicial + + + Descomposición de patrón + + + Rango de búsqueda + + + unidad + + + Aplicar a todos + + + Aplicar el rango de búsqueda (semianchura de +la ventana de ajuste) de arriba a todos los picos. + + + Opciones de ajuste + + + Selección + + + Color de pico + + + Cristal + + + X calc. + + + Func. + + + Err. X + + + Intensidad + + + Peso + + + Copiar al portapapeles + + + Enviar distancias d +a CellFinder +&& AtomicPositionFinder + + + Eliminar picos ajustados + + + Resta los perfiles de pico ajustados del +cristal seleccionado del perfil actual +y crea un nuevo perfil (nombrado +abajo). Se excluyen los picos de búsqueda Simple. + + + Nombre del nuevo perfil + + + Eliminar picos + + + Enviar distancias d + + + Guardar como CSV + + + Guarda los datos de la tabla siguiente como archivo CSV. + + + Cifras signif. + + + Número de cifras significativas mostradas en la +tabla de picos (1-16). Solo visualización; no afecta al ajuste. + + + Número de cifras significativas mostradas en la +tabla de picos (1-16). Solo visualización; no afecta al ajuste. + + + Borrar picos + + + Borra todos los picos añadidos manualmente del +cristal seleccionado (solo en modo Flexible). + + diff --git a/PDIndexer/FormFitting.fr.resx b/PDIndexer/FormFitting.fr.resx new file mode 100644 index 0000000..97c2892 --- /dev/null +++ b/PDIndexer/FormFitting.fr.resx @@ -0,0 +1,238 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + Å + + + Å + + + Réinitialiser l'angle de take-off + + + Copier dans le presse-papiers + + + Copier les paramètres de maille optimisés dans le +presse-papiers. Collage direct possible dans Excel. + + + Appliquer au cristal + + + Appliquer les paramètres de maille optimisés +comme ceux du cristal sélectionné. + + + Paramètres de maille optimisés + + + Copier dans le presse-papiers + + + Copier les données du tableau ci-dessous dans le presse-papiers. +Collage direct possible dans Excel. + + + pour chaque cristal + + + entre les cristaux + + + Pearson VII symétrique + + + Pseudo-Voigt symétrique + + + Pseudo-Voigt asymétrique + + + Recherche simple + + + Pearson VII asymétrique + + + Appliquer à tous + + + Appliquer la fonction de forme de pic sélectionnée +ci-dessus à tous les pics de ce cristal. + + + Fonction de pic + + + Appliquer à tous + + + Appliquer la valeur FWHM initiale ci-dessus à tous +les pics comme largeur de pic de départ. + + + unité + + + FWHM initiale + + + Décomposition du diagramme + + + Plage de recherche + + + unité + + + Appliquer à tous + + + Appliquer la plage de recherche (demi-largeur de +la fenêtre d'ajustement) ci-dessus à tous les pics. + + + Options d'ajustement + + + Sélection + + + Couleur du pic + + + Cristal + + + X calc. + + + Fonct. + + + Err. X + + + Intensité + + + Poids + + + Copier dans le presse-papiers + + + Envoyer les valeurs d +vers CellFinder +&& AtomicPositionFinder + + + Supprimer les pics ajustés + + + Soustrait les profils de pics ajustés du +cristal sélectionné du profil actuel et +crée un nouveau profil (nommé ci-dessous). +Les pics Simple-search sont exclus. + + + Nom du nouveau profil + + + Supprimer les pics + + + Envoyer les valeurs d + + + Enregistrer en CSV + + + Enregistre les données du tableau ci-dessous dans un fichier CSV. + + + Chiffres signif. + + + Nombre de chiffres significatifs affichés dans le +tableau des pics (1-16). Affichage uniquement ; sans effet sur l'ajustement. + + + Nombre de chiffres significatifs affichés dans le +tableau des pics (1-16). Affichage uniquement ; sans effet sur l'ajustement. + + + Effacer les pics + + + Efface tous les pics ajoutés manuellement du +cristal sélectionné (mode Flexible uniquement). + + diff --git a/PDIndexer/FormFitting.it.resx b/PDIndexer/FormFitting.it.resx new file mode 100644 index 0000000..175a535 --- /dev/null +++ b/PDIndexer/FormFitting.it.resx @@ -0,0 +1,238 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + Å + + + Å + + + Reimposta angolo di take-off + + + Copia negli appunti + + + Copia i parametri di cella ottimizzati negli +appunti. Puoi incollarli direttamente in Excel. + + + Applica al cristallo + + + Applica i parametri di cella ottimizzati +come quelli del cristallo selezionato. + + + Parametri di cella ottimizzati + + + Copia negli appunti + + + Copia i dati della tabella sottostante negli appunti. +Puoi incollarli direttamente in Excel. + + + per ogni cristallo + + + tra i cristalli + + + Pearson VII simmetrica + + + Pseudo-Voigt simmetrica + + + Pseudo-Voigt asimmetrica + + + Ricerca semplice + + + Pearson VII asimmetrica + + + Applica a tutti + + + Applica la funzione di forma del picco selezionata +sopra a tutti i picchi di questo cristallo. + + + Funzione del picco + + + Applica a tutti + + + Applica il valore FWHM iniziale sopra a tutti +i picchi come loro larghezza di picco iniziale. + + + unità + + + FWHM iniziale + + + Decomposizione del profilo + + + Intervallo di ricerca + + + unità + + + Applica a tutti + + + Applica l'intervallo di ricerca (semilarghezza +della finestra di fit) sopra a tutti i picchi. + + + Opzioni di fitting + + + Selez. + + + Colore picco + + + Cristallo + + + X calc. + + + Funz. + + + Err. X + + + Intensità + + + Peso + + + Copia negli appunti + + + Invia valori d +a CellFinder +&& AtomicPositionFinder + + + Rimuovi picchi fittati + + + Sottrae i profili dei picchi fittati del +cristallo selezionato dal profilo +corrente e crea un nuovo profilo (denominato +sotto). I picchi di ricerca Simple sono esclusi. + + + Nome del nuovo profilo + + + Rimuovi picchi + + + Invia valori d + + + Salva come CSV + + + Salva i dati della tabella sottostante come file CSV. + + + Cifre signif. + + + Numero di cifre significative mostrate nella tabella +dei picchi (1-16). Solo visualizzazione; non influisce sul fitting. + + + Numero di cifre significative mostrate nella tabella +dei picchi (1-16). Solo visualizzazione; non influisce sul fitting. + + + Cancella picchi + + + Cancella tutti i picchi aggiunti manualmente del +cristallo selezionato (solo modalità Flexible). + + diff --git a/PDIndexer/FormFitting.ja.resx b/PDIndexer/FormFitting.ja.resx index fcd060a..7b674b5 100644 --- a/PDIndexer/FormFitting.ja.resx +++ b/PDIndexer/FormFitting.ja.resx @@ -58,202 +58,85 @@ System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 - - 171, 193 - メイリオ, 9pt - - 6, 195 - - - 150, 28 - クリップボードにコピー メイリオ, 9pt - - 6, 165 - - - 126, 28 - 選択中の結晶に適用 メイリオ, 9pt - - 560, 326 - - - 232, 228 - 最適化した格子定数 メイリオ, 9pt - - 646, 0 - - - 150, 28 - クリップボードにコピー メイリオ, 9pt - - 0, 326 - - - 361, 228 - フィッティング条件 - - 36, 194 - - - 280, 28 - メイリオ, 9pt - - 134, 22 - 個々の結晶に対して メイリオ, 9pt - - 143, 3 - - - 134, 22 - 全ての結晶に対して メイリオ, 9pt - - 4, 70 - - - 351, 102 - ピーク関数 - - 6, 75 - - - 163, 22 - - - 6, 45 - - - 169, 22 - - - 185, 43 - - - 130, 22 - - - 110, 22 - 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Excel에 직접 붙여넣을 수 있습니다. + + + 선택한 결정에 적용 + + + 정밀화한 격자 상수를 선택한 +결정의 격자 상수로 적용합니다. + + + 최적화한 격자 상수 + + + 클립보드에 복사 + + + 아래 표 데이터를 클립보드에 복사합니다. +Excel에 직접 붙여넣을 수 있습니다. + + + 각 결정에 대해 + + + 결정 간 + + + 대칭 Pearson VII + + + 대칭 Pseudo Voigt + + + 단순 검색 + + + 전체에 적용 + + + 위에서 선택한 피크 형상 함수를 +이 결정의 모든 피크에 적용합니다. + + + 피크 함수 + + + 전체에 적용 + + + 위의 초기 FWHM 값을 모든 피크의 +초기 피크 폭으로 적용합니다. + + + 단위 + + + 초기 FWHM + + + 패턴 분해 + + + 검색 범위 + + + 단위 + + + 전체에 적용 + + + 위의 검색 범위(피팅 창의 +반폭)를 모든 피크에 적용합니다. + + + 피팅 옵션 + + + 선택 + + + 피크 색 + + + 결정 + + + 계산 X + + + 함수 + + + X 오차 + + + 강도 + + + 가중치 + + + 클립보드에 복사 + + + d-값을 +CellFinder +&& AtomicPositionFinder로 전송 + + + 피팅된 피크 제거 + + + 선택한 결정의 피팅된 피크 프로파일을 현재 +프로파일에서 빼서 새 프로파일(아래에서 +명명)을 생성합니다. Simple 탐색 피크는 +제외됩니다. + + + 새 프로파일 이름 + + + 피크 제거 + + + d-값 전송 + + + CSV로 저장 + + + 아래 테이블 데이터를 CSV 파일로 저장합니다. + + + 유효 자릿수 + + + 피크 테이블에 표시되는 유효 자릿수(1-16). +표시 전용이며 피팅에는 영향을 주지 않습니다. + + + 피크 테이블에 표시되는 유효 자릿수(1-16). +표시 전용이며 피팅에는 영향을 주지 않습니다. + + + 피크 지우기 + + + 선택한 결정에 수동으로 추가한 모든 피크를 +지웁니다(Flexible 모드 전용). + + diff --git a/PDIndexer/FormFitting.pt.resx b/PDIndexer/FormFitting.pt.resx new file mode 100644 index 0000000..6aa779e --- /dev/null +++ b/PDIndexer/FormFitting.pt.resx @@ -0,0 +1,238 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + Å + + + Å + + + Redefinir ângulo de take-off + + + Copiar para a área de transferência + + + Copia os parâmetros de célula otimizados para a +área de transferência. Podem ser colados diretamente no Excel. + + + Aplicar ao cristal + + + Aplica os parâmetros de célula otimizados +como os do cristal selecionado. + + + Parâmetros de célula otimizados + + + Copiar para a área de transferência + + + Copia os dados da tabela abaixo para a área de transferência. +Podem ser colados diretamente no Excel. + + + para cada cristal + + + entre cristais + + + Pearson VII simétrico + + + Pseudo-Voigt simétrico + + + Pseudo-Voigt dividido + + + Pesquisa simples + + + Pearson VII dividido + + + Aplicar a todos + + + Aplica a função de forma de pico selecionada +acima a todos os picos deste cristal. + + + Função de pico + + + Aplicar a todos + + + Aplica o valor inicial de FWHM acima a +todos os picos como sua largura de pico inicial. + + + unidade + + + FWHM inicial + + + Decomposição do padrão + + + Intervalo de pesquisa + + + unidade + + + Aplicar a todos + + + Aplica o intervalo de pesquisa (semilargura +da janela de ajuste) acima a todos os picos. + + + Opções de ajuste + + + Marcar + + + Cor do pico + + + Cristal + + + X calc. + + + Func. + + + Erro X + + + Intensidade + + + Peso + + + Copiar para a área de transferência + + + Enviar valores de d +para CellFinder +&& AtomicPositionFinder + + + Remover picos ajustados + + + Subtrai os perfis de pico ajustados do +cristal selecionado do perfil atual e +cria um novo perfil (nomeado abaixo). +Picos da busca Simple são excluídos. + + + Nome do novo perfil + + + Remover picos + + + Enviar valores de d + + + Salvar como CSV + + + Salva os dados da tabela abaixo como arquivo CSV. + + + Casas signif. + + + Número de algarismos significativos exibidos na +tabela de picos (1-16). Apenas exibição; não afeta o ajuste. + + + Número de algarismos significativos exibidos na +tabela de picos (1-16). Apenas exibição; não afeta o ajuste. + + + Limpar picos + + + Limpa todos os picos adicionados manualmente do +cristal selecionado (somente no modo Flexible). + + diff --git a/PDIndexer/FormFitting.resx b/PDIndexer/FormFitting.resx index 1a514cb..fb1f151 100644 --- a/PDIndexer/FormFitting.resx +++ b/PDIndexer/FormFitting.resx @@ -976,7 +976,7 @@ NoControl - 137, 161 + 30, 161 114, 25 @@ -1263,7 +1263,7 @@ as those of the selected crystal. Arial, 9pt - 514, 299 + 668, 299 255, 212 @@ -1451,7 +1451,7 @@ You can paste it directly into Excel. 36, 184 - 224, 25 + 290, 25 62 @@ -1535,7 +1535,7 @@ You can paste it directly into Excel. NoControl - 169, 40 + 232, 40 121, 19 @@ -1595,7 +1595,7 @@ You can paste it directly into Excel. NoControl - 169, 65 + 232, 65 109, 19 @@ -1662,7 +1662,7 @@ above to all peaks of this crystal. 4, 68 - 298, 92 + 448, 92 61 @@ -1795,7 +1795,7 @@ all peaks as their starting peak width. 110, 40 - 188, 26 + 250, 26 60 @@ -1909,7 +1909,7 @@ all peaks as their starting peak width. 9, 19 - 93, 16 + 93, 32 1 @@ -2000,7 +2000,7 @@ window half-width) above to all peaks. 0, 299 - 306, 212 + 456, 212 52 @@ -2198,7 +2198,7 @@ window half-width) above to all peaks. 6, 20 - 143, 57 + 188, 57 54 @@ -2230,10 +2230,10 @@ to CellFinder NoControl - 43, 68 + 6, 68 - 138, 23 + 187, 23 56 @@ -2314,10 +2314,10 @@ below). Simple-search peaks are excluded. 2 - 312, 299 + 462, 299 - 187, 105 + 200, 105 57 @@ -2341,10 +2341,10 @@ below). Simple-search peaks are excluded. Bottom, Left - 312, 415 + 462, 415 - 187, 87 + 200, 87 57 @@ -2515,7 +2515,7 @@ selected crystal (Flexible mode only). 96, 96 - 795, 514 + 949, 514 Segoe UI Symbol, 9pt diff --git a/PDIndexer/FormFitting.ru.resx b/PDIndexer/FormFitting.ru.resx new file mode 100644 index 0000000..14033ba --- /dev/null +++ b/PDIndexer/FormFitting.ru.resx @@ -0,0 +1,238 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + Å + + + Å + + + Сбросить угол отбора + + + Копировать в буфер обмена + + + Копировать уточнённые параметры ячейки в +буфер обмена. Можно вставить прямо в Excel. + + + Применить к кристаллу + + + Применить уточнённые параметры ячейки +как параметры выбранного кристалла. + + + Оптимизированные параметры ячейки + + + Копировать в буфер обмена + + + Копировать данные таблицы ниже в буфер обмена. +Можно вставить прямо в Excel. + + + для каждого кристалла + + + между кристаллами + + + Симметричный Пирсон VII + + + Симметричный псевдо-Фойгт + + + Расщеплённый псевдо-Фойгт + + + Простой поиск + + + Расщеплённый Пирсон VII + + + Применить ко всем + + + Применить выбранную выше функцию формы пика +ко всем пикам этого кристалла. + + + Функция пика + + + Применить ко всем + + + Применить начальное значение FWHM выше ко +всем пикам как начальную ширину пика. + + + единица + + + Начальная FWHM + + + Разложение профиля + + + Диапазон поиска + + + единица + + + Применить ко всем + + + Применить диапазон поиска (полуширину окна +фитинга) выше ко всем пикам. + + + Параметры подгонки + + + Выбор + + + Цвет пика + + + Кристалл + + + Расч. X + + + Функц. + + + Погр. X + + + Интенсивность + + + Вес + + + Копировать в буфер обмена + + + Отправить значения d +в CellFinder +&& AtomicPositionFinder + + + Удалить подогнанные пики + + + Вычесть подогнанные профили пиков +выбранного кристалла из текущего +профиля и создать новый профиль (имя +ниже). Пики Simple-поиска исключаются. + + + Имя нового профиля + + + Удаление пиков + + + Отправить значения d + + + Сохранить как CSV + + + Сохранить данные таблицы ниже в виде файла CSV. + + + Знач. цифры + + + Число значащих цифр в таблице +пиков (1-16). Только отображение; не влияет на подгонку. + + + Число значащих цифр в таблице +пиков (1-16). Только отображение; не влияет на подгонку. + + + Очистить пики + + + Очистить все вручную добавленные пики +выбранного кристалла (только в режиме Flexible). + + diff --git a/PDIndexer/FormFitting.zh-Hans.resx b/PDIndexer/FormFitting.zh-Hans.resx new file mode 100644 index 0000000..cbf647e --- /dev/null +++ b/PDIndexer/FormFitting.zh-Hans.resx @@ -0,0 +1,238 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + Å + + + Å + + + 重置出射角 + + + 复制到剪贴板 + + + 将优化后的晶胞参数复制到剪贴板。 +可直接粘贴到 Excel 中。 + + + 应用到所选晶体 + + + 将优化后的晶胞参数应用为 +所选晶体的晶胞参数。 + + + 优化后的晶胞参数 + + + 复制到剪贴板 + + + 将下方表格数据复制到剪贴板。 +可直接粘贴到 Excel 中。 + + + 对每个晶体 + + + 对所有晶体 + + + 对称 Pearson VII + + + 对称 Pseudo Voigt + + + 分裂 Pseudo Voigt + + + 简单搜索 + + + 分裂 Pearson VII + + + 应用到全部 + + + 将上方所选峰形函数应用到 +本晶体的所有峰。 + + + 峰函数 + + + 应用到全部 + + + 将上方的初始 FWHM 值作为初始峰宽 +应用到所有峰。 + + + 单位 + + + 初始 FWHM + + + 图谱分解 + + + 搜索范围 + + + 单位 + + + 应用到全部 + + + 将上方的搜索范围（拟合窗口 +半宽）应用到所有峰。 + + + 拟合选项 + + + 选择 + + + 峰颜色 + + + 晶体 + + + 计算 X + + + 函数 + + + X 误差 + + + 强度 + + + 权重 + + + 复制到剪贴板 + + + 将 d 值发送 +到 CellFinder +&& AtomicPositionFinder + + + 移除已拟合的峰 + + + 从当前轮廓中减去所选晶体的 +已拟合峰形，并创建一个新轮 +廓（在下方命名）。Simple 搜索 +的峰将被排除。 + + + 新轮廓名称 + + + 移除峰 + + + 发送 d 值 + + + 保存为 CSV + + + 将下方的表格数据保存为 CSV 文件。 + + + 有效位数 + + + 峰表中显示的有效位数（1-16）。 +仅影响显示，不影响拟合结果。 + + + 峰表中显示的有效位数（1-16）。 +仅影响显示，不影响拟合结果。 + + + 清除峰 + + + 清除所选晶体手动添加的所有峰 +（仅限 Flexible 模式）。 + + diff --git a/PDIndexer/FormFitting.zh-Hant.resx b/PDIndexer/FormFitting.zh-Hant.resx new file mode 100644 index 0000000..98bf9d9 --- /dev/null +++ b/PDIndexer/FormFitting.zh-Hant.resx @@ -0,0 +1,238 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Å + + + Å + + + Å + + + Å + + + 重設取出角 + + + 複製到剪貼簿 + + + 將精密化的晶胞參數複製到剪貼簿。 +可直接貼上 Excel。 + + + 套用至晶體 + + + 將精密化的晶胞參數套用為 +所選晶體的晶胞參數。 + + + 最佳化的晶胞參數 + + + 複製到剪貼簿 + + + 將下方表格資料複製到剪貼簿。 +可直接貼上 Excel。 + + + 對個別晶體 + + + 對所有晶體 + + + 對稱 Pearson VII + + + 對稱 Pseudo Voigt + + + 分裂 Pseudo Voigt + + + 簡易搜尋 + + + 分裂 Pearson VII + + + 套用至全部 + + + 將上方所選的峰形函數套用至 +此晶體的所有峰。 + + + 峰函數 + + + 套用至全部 + + + 將上方的初始 FWHM 值套用為 +所有峰的起始峰寬。 + + + 單位 + + + 初始 FWHM + + + 圖譜分解 + + + 搜尋範圍 + + + 單位 + + + 套用至全部 + + + 將上方的搜尋範圍（擬合視窗 +半寬）套用至所有峰。 + + + 擬合選項 + + + 選取 + + + 峰顏色 + + + 晶體 + + + 計算 X + + + 函數 + + + X 誤差 + + + 強度 + + + 權重 + + + 複製到剪貼簿 + + + 傳送 d 值 +至 CellFinder +&& AtomicPositionFinder + + + 移除已擬合的峰 + + + 從目前的輪廓中減去所選晶體的 +已擬合峰形，並建立新的輪廓（於 +下方命名）。Simple 搜尋的峰會 +被排除。 + + + 新輪廓名稱 + + + 移除峰 + + + 傳送 d 值 + + + 另存為 CSV + + + 將下方的表格資料儲存為 CSV 檔案。 + + + 有效位數 + + + 峰值表格中顯示的有效位數 +（1-16）。僅為顯示，不影響擬合。 + + + 峰值表格中顯示的有效位數 +（1-16）。僅為顯示，不影響擬合。 + + + 清除峰 + + + 清除所選晶體所有手動新增的峰 +（僅限 Flexible 模式）。 + + diff --git a/PDIndexer/FormLPO.Designer.cs b/PDIndexer/FormLPO.Designer.cs index aca299a..9ee562a 100644 --- a/PDIndexer/FormLPO.Designer.cs +++ b/PDIndexer/FormLPO.Designer.cs @@ -61,7 +61,8 @@ private void InitializeComponent() this.buttonGetPeakIntensities.Location = new System.Drawing.Point(16, 236); this.buttonGetPeakIntensities.Margin = new System.Windows.Forms.Padding(3, 4, 3, 4); this.buttonGetPeakIntensities.Name = "buttonGetPeakIntensities"; - this.buttonGetPeakIntensities.Size = new System.Drawing.Size(120, 24); + //this.buttonGetPeakIntensities.Size = new System.Drawing.Size(120, 24); // 260626Cl i18n overflow: 旧幅 + this.buttonGetPeakIntensities.Size = new System.Drawing.Size(186, 24); // 260626Cl i18n overflow: ru等の長い訳に合わせ拡幅 this.buttonGetPeakIntensities.TabIndex = 1; this.buttonGetPeakIntensities.Text = "Get peak intensities"; this.toolTip1.SetToolTip(this.buttonGetPeakIntensities, "Before push below button, check and select the crystal and \r\nset fitting paramet" + @@ -99,7 +100,8 @@ private void InitializeComponent() // pictureBoxA // this.pictureBoxA.BorderStyle = System.Windows.Forms.BorderStyle.Fixed3D; - this.pictureBoxA.Location = new System.Drawing.Point(160, 256); + //this.pictureBoxA.Location = new System.Drawing.Point(160, 256); // 260626Cl 旧位置 + this.pictureBoxA.Location = new System.Drawing.Point(204, 256); // 260626Cl i18n overflow: buttonGetPeakIntensities拡幅で a/b/c プロット群を+44右シフト・フォーム拡幅 this.pictureBoxA.Name = "pictureBoxA"; this.pictureBoxA.Size = new System.Drawing.Size(120, 116); this.pictureBoxA.TabIndex = 3; @@ -108,7 +110,8 @@ private void InitializeComponent() // pictureBoxC // this.pictureBoxC.BorderStyle = System.Windows.Forms.BorderStyle.Fixed3D; - this.pictureBoxC.Location = new System.Drawing.Point(404, 256); + //this.pictureBoxC.Location = new System.Drawing.Point(404, 256); // 260626Cl 旧位置 + this.pictureBoxC.Location = new System.Drawing.Point(448, 256); // 260626Cl i18n overflow: buttonGetPeakIntensities拡幅で a/b/c プロット群を+44右シフト・フォーム拡幅 this.pictureBoxC.Name = "pictureBoxC"; this.pictureBoxC.Size = new System.Drawing.Size(120, 116); this.pictureBoxC.TabIndex = 3; @@ -117,7 +120,8 @@ private void InitializeComponent() // pictureBoxB // this.pictureBoxB.BorderStyle = System.Windows.Forms.BorderStyle.Fixed3D; - this.pictureBoxB.Location = new System.Drawing.Point(284, 256); + //this.pictureBoxB.Location = new System.Drawing.Point(284, 256); // 260626Cl 旧位置 + this.pictureBoxB.Location = new System.Drawing.Point(328, 256); // 260626Cl i18n overflow: buttonGetPeakIntensities拡幅で a/b/c プロット群を+44右シフト・フォーム拡幅 this.pictureBoxB.Name = "pictureBoxB"; this.pictureBoxB.Size = new System.Drawing.Size(116, 116); this.pictureBoxB.TabIndex = 3; @@ -139,7 +143,8 @@ private void InitializeComponent() // this.label1.AutoSize = true; this.label1.Font = new System.Drawing.Font("Arial Unicode MS", 9F, System.Drawing.FontStyle.Italic, System.Drawing.GraphicsUnit.Point, ((byte)(128))); - this.label1.Location = new System.Drawing.Point(164, 236); + //this.label1.Location = new System.Drawing.Point(164, 236); // 260626Cl 旧位置 + this.label1.Location = new System.Drawing.Point(208, 236); // 260626Cl i18n overflow: buttonGetPeakIntensities拡幅で a/b/c プロット群を+44右シフト・フォーム拡幅 this.label1.Name = "label1"; this.label1.Size = new System.Drawing.Size(15, 16); this.label1.TabIndex = 4; @@ -149,7 +154,8 @@ private void InitializeComponent() // this.label2.AutoSize = true; this.label2.Font = new System.Drawing.Font("Arial Unicode MS", 9F, System.Drawing.FontStyle.Italic, System.Drawing.GraphicsUnit.Point, ((byte)(128))); - this.label2.Location = new System.Drawing.Point(296, 236); + //this.label2.Location = new System.Drawing.Point(296, 236); // 260626Cl 旧位置 + this.label2.Location = new System.Drawing.Point(340, 236); // 260626Cl i18n overflow: buttonGetPeakIntensities拡幅で a/b/c プロット群を+44右シフト・フォーム拡幅 this.label2.Name = "label2"; this.label2.Size = new System.Drawing.Size(15, 16); this.label2.TabIndex = 4; @@ -159,7 +165,8 @@ private void InitializeComponent() // this.label3.AutoSize = true; this.label3.Font = new System.Drawing.Font("Arial Unicode MS", 9F, System.Drawing.FontStyle.Italic, System.Drawing.GraphicsUnit.Point, ((byte)(128))); - this.label3.Location = new System.Drawing.Point(428, 236); + //this.label3.Location = new System.Drawing.Point(428, 236); // 260626Cl 旧位置 + this.label3.Location = new System.Drawing.Point(472, 236); // 260626Cl i18n overflow: buttonGetPeakIntensities拡幅で a/b/c プロット群を+44右シフト・フォーム拡幅 this.label3.Name = "label3"; this.label3.Size = new System.Drawing.Size(14, 16); this.label3.TabIndex = 4; @@ -244,7 +251,8 @@ private void InitializeComponent() // this.AutoScaleDimensions = new System.Drawing.SizeF(96F, 96F); this.AutoScaleMode = System.Windows.Forms.AutoScaleMode.Dpi; - this.ClientSize = new System.Drawing.Size(528, 376); + //this.ClientSize = new System.Drawing.Size(528, 376); // 260626Cl 旧位置 + this.ClientSize = new System.Drawing.Size(572, 376); // 260626Cl i18n overflow: buttonGetPeakIntensities拡幅で a/b/c プロット群を+44右シフト・フォーム拡幅 this.Controls.Add(this.pictureBoxB); this.Controls.Add(this.pictureBoxC); this.Controls.Add(this.pictureBoxA); diff --git a/PDIndexer/FormLPO.cs b/PDIndexer/FormLPO.cs index 5fc5497..fb1c9ff 100644 --- a/PDIndexer/FormLPO.cs +++ b/PDIndexer/FormLPO.cs @@ -277,7 +277,7 @@ private void buttonAnalyze_Click(object sender, EventArgs e) residual += Math.Log(d)*Math.Log(d); } } - dlg.Text = "Calculating .... " + residual.ToString(); + dlg.Text = string.Format(PdiText.CalculatingResidual, residual); //260625Cl 多言語化(旧 "Calculating .... " + residual) DrawPictureBox(); Application.DoEvents(); } diff --git a/PDIndexer/FormMain.cs b/PDIndexer/FormMain.cs index 4497c5e..23c4018 100644 --- a/PDIndexer/FormMain.cs +++ b/PDIndexer/FormMain.cs @@ -371,24 +371,48 @@ public string SelectedCrystalDisplayName // ---- 260601Cl 追加: GUI 一括キャプチャ (GuiCapture / --capture) 用ヘルパー ---- /// /// 260601Cl 追加: --capture (GuiCapture) 用。Main window をマニュアル代表状態にする。 - /// 起動直後の初期ダイアログを閉じ、標準物質を 2,3 個チェックして回折線を描き、代表結晶を選択する。 - /// サンプルプロファイルは同梱していないためグラフは空 (軸のみ) になるが、回折線と結晶選択で典型的な見た目になる。 + /// 起動直後の初期ダイアログを閉じ、代表プロファイル (references/FE01-03.pdi) があれば読み込み、 + /// 結晶リストから Fe2SiO4 (fayalite) を選んで回折線を描く (FE01-03 は fayalite 試料なので線がパターンと一致する)。 + /// 260626Cl 変更: 旧は「サンプルプロファイル同梱なしでグラフは空 (軸のみ)・標準物質 Au/MgO/Si をチェック」だったが、 + /// 作者指定で代表プロファイルを読み込み実測パターンで撮り、重ねる結晶も fayalite 一つだけにした。 + /// が null/不在 (references/ は git 管理外) のときはプロファイルなし + /// (軸のみ) で fayalite の回折線だけを描く。 /// - internal bool PrepareCaptureRepresentativeState() + // 旧シグネチャ: internal bool PrepareCaptureRepresentativeState() // 260626Cl: 代表プロファイルパスを default 引数で追加 + internal bool PrepareCaptureRepresentativeState(string representativeProfilePath = null) { // 起動直後の初期ダイアログ (CommonDialog) は (0,0) に出るため、--capture で (0,0) へ置いた FormMain の // メニュー/ツールバー左上を覆う。閉じて破棄したうえで、その下の領域を確実に再描画する (Invalidate+Update)。 try { initialDialog?.Close(); initialDialog?.Dispose(); initialDialog = null; } catch { /* 初期ダイアログのクローズ失敗は無視 */ } Application.DoEvents(); - // 標準物質をいくつかチェックして回折線を表示する (index 0 は Flexible Crystal なので 1 以降から選ぶ)。 + // 260626Cl 追加: 作者指定の代表プロファイル (references/FE01-03.pdi) があれば読み込み、空グラフでなく実測パターンで撮る。 + // references/ は git 管理外のため、存在しない環境 (CI・他マシン) では path=null でプロファイルなし (軸のみ)。 + // .pdi はプロファイルのみ復元する (結晶は含まない) ので、回折線は下の fayalite 選択で重ねる。 + if (!string.IsNullOrEmpty(representativeProfilePath)) + { + try { readProfile(representativeProfilePath, showFormDataConverter: false); } + catch { /* 代表プロファイル読み込み失敗は無視 (撮影は最善努力、回折線のみで撮る) */ } + } + + // 260626Cl 変更: 作者指定で「Fe2SiO4 (fayalite) ひとつだけ」を選ぶ (FE01-03.pdi が fayalite 試料のため線がパターンと一致)。 + // 既定リストに含まれる結晶名で探すのでインデックス固定に依存しない。見つからなければ何も選ばない (撮影は最善努力)。 + // 旧 (Au/MgO/Si を複数チェック): + // var representative = -1; + // foreach (var i in new[] { 1, 5, 11 }) // 既定リストの Au, MgO, Si 付近 + // if (i < CrystalCount) { SetCrystalChecked(i, true); if (representative < 0) representative = i; } + // if (representative >= 0) CrystalListPosition = representative; var representative = -1; - foreach (var i in new[] { 1, 5, 11 }) // 既定リストの Au, MgO, Si 付近 - if (i < CrystalCount) + for (int i = 0; i < CrystalCount; i++) + { + var name = (((DataRowView)bindingSourceCrystal[i]).Row[1] as Crystal)?.Name ?? ""; + if (name.Contains("fayalite", StringComparison.OrdinalIgnoreCase)) { SetCrystalChecked(i, true); - if (representative < 0) representative = i; + representative = i; + break; } + } if (representative >= 0) CrystalListPosition = representative; @@ -621,7 +645,7 @@ protected override void WndProc(ref Message msg) resetClipboardViewer(); } } - catch { MessageBox.Show("Failed to read clipboard information. Sorry."); } + catch { MessageBox.Show(PdiText.ClipboardFail); } //260625Cl 多言語化: 旧 "Failed to read clipboard information. Sorry." finally { mutex.ReleaseMutex(); } if ((int)NextHandle != 0) @@ -694,10 +718,17 @@ public FormMain() //260604Cl 追加: F1オンラインヘルプのURL解決ロジックを登録 (起動時に1回)。Controls側フォームはPDIndexer固有のURLを知らないため、ここで組み立てる (ReciProと同方針)。 FormBase.HelpUrlResolver = f => { - var lang = Thread.CurrentThread.CurrentUICulture.Name == "ja" ? "ja" : "en"; + // 260625Cl 変更: ja/en 二値から、マニュアル整備済み言語の gating (HelpCulture()) 経由の多言語対応へ (Phase 0)。 + // 260625Cl: Pages を mkdocs-static-i18n 化し default locale (en) をサイトルートへ出したため、en だけ接頭辞なし。 + // 旧 /en// は docs/hooks/legacy_en_redirects.py の stub でルートへ転送される。ja は /ja/、将来言語は //。 + // 現状 manualReadyCultures={en,ja} なので他言語は当面 en マニュアル(ルート)へ落ちる + // (各言語 Pages を整備したら manualReadyCultures に追加するだけで点灯する)。 + // 旧: var lang = Thread.CurrentThread.CurrentUICulture.Name == "ja" ? "ja" : "en"; + var lang = HelpCulture(); + var prefix = lang == "en" ? "" : lang + "/"; // en はルート出力なので接頭辞なし return string.IsNullOrEmpty(f.HelpPage) - ? (lang == "ja" ? "https://seto77.github.io/PDIndexer/ja/" : "https://seto77.github.io/PDIndexer/") - : $"https://seto77.github.io/PDIndexer/{lang}/{f.HelpPage}/"; + ? $"https://seto77.github.io/PDIndexer/{prefix}" + : $"https://seto77.github.io/PDIndexer/{prefix}{f.HelpPage}/"; }; if (DesignMode) return; @@ -720,8 +751,10 @@ private void FormMain_Load(object sender, System.EventArgs e) { if (DesignMode) return; - englishToolStripMenuItem.Checked = Thread.CurrentThread.CurrentUICulture.Name != "ja"; - japaneseToolStripMenuItem.Checked = Thread.CurrentThread.CurrentUICulture.Name == "ja"; + // 260625Cl 変更: en/ja 二択固定のチェックから、SupportedCultures.All 駆動の動的メニュー生成へ (多言語化 Phase 0、ReciPro と同方式)。 + // 旧: englishToolStripMenuItem.Checked = ...!= "ja"; japaneseToolStripMenuItem.Checked = ...== "ja"; + PopulateLanguageMenu(); + UpdateLanguageMenuChecks(Crystallography.SupportedCultures.Current.Name); //260602Cl 追加 Portable-Zip版は実行フォルダに README-PORTABLE.txt を同梱する (MSI版には無い)。 //この場合インストーラ(MSI)による更新が成立しないため、Updateメニューを非表示にする。 @@ -924,11 +957,11 @@ private void FormMain_Load(object sender, System.EventArgs e) comboBoxScale2.SelectedIndex = 0; initialDialog.Text = "Now Loading... Trying dummy mouse operation."; - initialDialog.Text = "Initializing has been finished successfully. You can close this window."; + initialDialog.Text = PdiText.InitFinished; //260625Cl 多言語化(永続表示する完了メッセージ) if (initialDialog.AutomaticallyClose) initialDialog.Visible = false; - toolStripStatusLabelCalcTime.Text = "Initial loading time: " + stopwatch.ElapsedMilliseconds + " ms."; + toolStripStatusLabelCalcTime.Text = string.Format(PdiText.InitLoadTime, stopwatch.ElapsedMilliseconds); //260625Cl 多言語化 } @@ -2843,7 +2876,7 @@ public void readProfile(string[] fileNames) if (i % 10 == 0 && fileNames.Length > 1 && !fileNames[i].EndsWith(".pdi")) { - if (MessageBox.Show("Now loading multiple profiles. Do you use this setting for the following profiles?", "Option", MessageBoxButtons.YesNo) == DialogResult.Yes) + if (MessageBox.Show(PdiText.MultiProfileSetting, PdiText.TitleOption, MessageBoxButtons.YesNo) == DialogResult.Yes) //260625Cl 多言語化 { stopwatch.Restart(); showFormDataConverter = false; @@ -3557,7 +3590,7 @@ public void menuItemSaveCrystalData_Click(object sender, System.EventArgs e) } catch { - MessageBox.Show("ファイルが書き込みません"); + MessageBox.Show(PdiText.CannotWriteFile); //260625Cl 多言語化(旧 日本語only "ファイルが書き込みません" を英語 canonical 化) } } } @@ -3580,7 +3613,7 @@ public void saveCrystal(string filename, Crystal[] crystals = null) } catch { - MessageBox.Show("ファイルが書き込みません"); + MessageBox.Show(PdiText.CannotWriteFile); //260625Cl 多言語化(旧 日本語only "ファイルが書き込みません" を英語 canonical 化) } } @@ -3773,14 +3806,73 @@ private void toolStripMenuItemExportCIF_Click(object sender, EventArgs e) /// /// /// + // 260625Cl 変更: en/japanese 二択固定 + Language.Change のライブ再ローカライズから、項目 Tag(CultureInfo 名) 駆動 + + // 自動再起動方式へ (多言語化 Phase 0、ReciPro FormMain と同方式・方針 §4-E)。構築済みフォームの live re-localize は + // ApplyResources/コード側 Loc/フォント/AutoScale の全再適用が要り投資対効果が悪いため採らない。選択カルチャを + // CurrentUICulture へ入れてから Application.Restart() で再起動し、既存の保存/復元経路 (FormClosing→Registry(Write) が + // CurrentUICulture.Name を永続化 → 再起動後 Registry(Read) が SupportedCultures.Resolve で復元) にそのまま乗せる。 + // 旧: + // englishToolStripMenuItem.Checked = ((ToolStripMenuItem)sender).Name.Contains("english"); + // japaneseToolStripMenuItem.Checked = !englishToolStripMenuItem.Checked; + // Thread.CurrentThread.CurrentUICulture = englishToolStripMenuItem.Checked ? new CultureInfo("en") : new CultureInfo("ja"); + // Language.Change(this); private void languageToolStripMenuItem_Click(object sender, EventArgs e) { - englishToolStripMenuItem.Checked = ((ToolStripMenuItem)sender).Name.Contains("english"); - japaneseToolStripMenuItem.Checked = !englishToolStripMenuItem.Checked; - Thread.CurrentThread.CurrentUICulture = englishToolStripMenuItem.Checked ? new System.Globalization.CultureInfo("en") : new System.Globalization.CultureInfo("ja"); - Language.Change(this); + var culture = Crystallography.SupportedCultures.Resolve(LanguageMenuItemCulture((ToolStripMenuItem)sender)); + + // 既に現在の言語を選んだだけなら何もしない (再クリックでの無用な再起動を防ぐ)。 + if (culture.Name == Crystallography.SupportedCultures.Current.Name) + { + UpdateLanguageMenuChecks(culture.Name); + return; + } + + // 切替には再起動が要る (作業中の状態は失われる) ことを、まだ切り替わっていない現在の言語で確認する。 + var msg = Crystallography.Localization.Loc( + en: $"Switching the display language to \"{culture.NativeName}\" requires restarting PDIndexer.\nUnsaved work will be lost. Restart now?", + ja: $"表示言語を「{culture.NativeName}」に切り替えるには PDIndexer の再起動が必要です。\n保存していない作業は失われます。今すぐ再起動しますか？"); + if (MessageBox.Show(this, msg, Crystallography.Localization.Loc(en: "Change language", ja: "言語の変更"), + MessageBoxButtons.YesNo, MessageBoxIcon.Question) != DialogResult.Yes) + { + // キャンセル: メニューのチェックを現在の言語へ戻す。 + UpdateLanguageMenuChecks(Crystallography.SupportedCultures.Current.Name); + return; + } + + Thread.CurrentThread.CurrentUICulture = new System.Globalization.CultureInfo(culture.Name); + UpdateLanguageMenuChecks(culture.Name); + Application.Restart(); // FormClosing→Registry(Write) で新カルチャが保存され、再起動後に復元される + } + + // 260625Cl 追加: 言語メニュー各項目のチェックを現在カルチャに合わせて更新する (Load 時と切替時で共用)。 + private void UpdateLanguageMenuChecks(string currentName) + { + foreach (ToolStripItem it in languageToolStripMenuItem.DropDownItems) + if (it is ToolStripMenuItem mi) + mi.Checked = LanguageMenuItemCulture(mi) == currentName; + } + + // 260625Cl 追加: 言語メニュー項目を中央 allow-list (SupportedCultures) から動的生成する。Released=true の言語だけを + // 自言語表記 (NativeName) で並べ、Tag に CultureInfo 名を入れて Tag 駆動の切替/チェック更新に乗せる。 + // → 言語を増やすときは SupportedCultures.cs で Released=true にするだけでメニューに出る (Designer 編集不要)。 + private void PopulateLanguageMenu() + { + languageToolStripMenuItem.DropDownItems.Clear(); + foreach (var c in Crystallography.SupportedCultures.All) + { + if (!c.Released) + continue; + var item = new ToolStripMenuItem(c.NativeName) { Tag = c.Name, Name = c.Name + "ToolStripMenuItem" }; + item.Click += languageToolStripMenuItem_Click; + languageToolStripMenuItem.DropDownItems.Add(item); + } } + // 260625Cl 追加: 言語メニュー項目が表すカルチャ名。PopulateLanguageMenu が生成する項目は Tag(CultureInfo 名) を必ず持つ。 + // Name からの english/japanese 解決は旧 Designer 固定項目向けの後方互換 (PopulateLanguageMenu 適用後は通らない)。 + private static string LanguageMenuItemCulture(ToolStripMenuItem item) + => (item.Tag as string) ?? (item.Name.Contains("english") ? "en" : item.Name.Contains("japanese") ? "ja" : null); + /// /// クリップボード監視 /// @@ -3880,14 +3972,35 @@ public void SaveProfile(string filename) /// /// /// + // 260625Cl 追加: PDIndexer のオンラインマニュアル(GitHub Pages)が現状整備済みの言語。これ以外の UI 言語では + // 英語マニュアルへ落とす (404 回避)。Phase 4 で各言語マニュアルが揃ったらここに言語コードを追加するだけで点灯する。 + private static readonly string[] manualReadyCultures = { "en", "ja" }; + + // 260625Cl 追加: 現在の UI 言語に対応する、PDIndexer マニュアルが実在する言語コード (未整備言語は "en")。 + // 共有 SupportedCultures.HelpCulture は各言語コードを返すが、PDIndexer のマニュアルはまだ en/ja のみのため gating する。 + private static string HelpCulture() + { + var help = Crystallography.SupportedCultures.Current.HelpCulture; + return Array.IndexOf(manualReadyCultures, help) >= 0 ? help : "en"; + } + private void helpwebToolStripMenuItem_Click(object sender, EventArgs e) { + // 260625Cl 変更: 同梱 PDF を FormPDF で開く方式を廃止し、オンラインマニュアル (GitHub Pages) を既定ブラウザで開く。 + // 旧 doc\PDIndexerManual(ja).pdf は docs\ (MkDocs) のオンラインマニュアルへ移行済みのため。F1 ヘルプ (FormBase.HelpUrlResolver) と + // 同じ URL 規則・同じ起動方法 (Process.Start + UseShellExecute) に揃える。ページ指定なしの規則は FormMain ctor の HelpUrlResolver と同一。 + // 旧: + // var fn = "\\doc\\PDIndexerManual(" + (HelpCulture() == "ja" ? "ja" : "en") + ").pdf"; + // var appPath = Path.GetDirectoryName(Assembly.GetExecutingAssembly().Location); + // var f = new FormPDF(appPath + fn) { Text = "PDIndexer manual" }; + // f.Show(); try { - var fn = "\\doc\\PDIndexerManual(" + (japaneseToolStripMenuItem.Checked ? "ja" : "en") + ").pdf"; - var appPath = Path.GetDirectoryName(Assembly.GetExecutingAssembly().Location); - var f = new FormPDF(appPath + fn) { Text = "PDIndexer manual" }; - f.Show(); + // 260625Cl: en はルート、ja は /ja/、将来言語は // (static-i18n と F1 解決ロジック HelpUrlResolver に合わせる)。 + var lang = HelpCulture(); + var prefix = lang == "en" ? "" : lang + "/"; + var url = $"https://seto77.github.io/PDIndexer/{prefix}"; + Process.Start(new ProcessStartInfo(url) { UseShellExecute = true }); } catch { } } @@ -4015,7 +4128,7 @@ private void toolStripMenuItemExportCSVFile_Click(object sender, EventArgs e) if (dlg.ShowDialog() == DialogResult.OK) { var merge = true; - var result = MessageBox.Show("Merge the profiles to one file? \r\n(if select No, each profiles will be saved separately \r\nwith the name of the input filename plus 'Profile Name'.)", "Export option", MessageBoxButtons.YesNoCancel); + var result = MessageBox.Show(PdiText.MergeProfiles, PdiText.TitleExportOption, MessageBoxButtons.YesNoCancel); //260625Cl 多言語化 if (result == DialogResult.No) merge = false; else if (result == DialogResult.Cancel) @@ -4513,11 +4626,11 @@ private async void programUpdatesToolStripMenuItem_Click(object sender, EventArg if (ProgramUpdates.Execute(Path)) Close(); else - MessageBox.Show($"Failed to download {Path}. \r\nSorry!", "Error!"); + MessageBox.Show(string.Format(PdiText.DownloadFail, Path), PdiText.TitleErrorBang); //260625Cl 多言語化 } catch { - MessageBox.Show($"Failed update check. \r\nServer may be down. \r\nAccess https://github.com/seto77/{Version.Software}/releases/latest", "Error"); + MessageBox.Show(string.Format(PdiText.UpdateCheckFail, $"https://github.com/seto77/{Version.Software}/releases/latest"), PdiText.TitleError); //260625Cl 多言語化 } } } diff --git a/PDIndexer/FormMain.de.resx b/PDIndexer/FormMain.de.resx new file mode 100644 index 0000000..8fb9bc4 --- /dev/null +++ b/PDIndexer/FormMain.de.resx @@ -0,0 +1,1161 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Rechenzeit: + + + Strg+Umschalt+E: Zustandsgleichung; Strg+Umschalt+F: Fitting-Parameter; Strg+Umschalt+C: Kristallparameter; Strg+Umschalt+D: Peak-Modus ändern + + + Nach dem Laden des Profils horizontale Achse anpassen + + + Beim Laden eines Profils die Einstellungen der +horizontalen Achse (Strahlungsart, Wellenlänge, +Achsenmodus) automatisch an die geladene Datei anpassen. + + + Horizontale Achse + + + Linear + + + Intensität auf linearer vertikaler Skala darstellen. + + + Logarithmisch + + + Intensität auf logarithmischer vertikaler +Skala darstellen (hebt schwache Reflexe hervor). + + + Rohe Counts + + + Rohe integrierte Counts anzeigen (ohne Division durch Schrittweite). + + + Counts pro Schritt (CPS) + + + Pro Schritt normierte Counts anzeigen (CPS = Counts / Schrittweite). + + + Vertikale Achse + + + Anzeigemodus der vertikalen Achse (Intensität) wählen. + + + Mehrere Profile + + + Farbe automatisch ändern + + + Im Mehrprofil-Modus jedem neu hinzugefügten +Profil eine zufällige Farbe zuweisen. + + + Einzelprofil + + + Counts + + + Intensitätsversatz pro Profil + + + Einzel-/Mehrprofil + + + Farbe der Skalenbeschriftungen (Achsenteilstriche). + + + Farbe der Skalenbeschriftungen (Achsenteilstriche). + + + Farbe der Skalen-/Gitterlinien. + + + Farbe der Skalen-/Gitterlinien. + + + Hintergrundfarbe des Profil-Viewers. + + + Hintergrundfarbe des Profil-Viewers. + + + Skalentext + + + Farbe der Skalenbeschriftungen (Achsenteilstriche). + + + Skalenlinie + + + Farbe der Skalen-/Gitterlinien. + + + Hintergrundfarbe + + + Hintergrundfarbe des Profil-Viewers. + + + Farbe + + + Fehlerbalken + + + Fehlerbalken an Datenpunkten anzeigen, wenn +das Profil Fehlerwerte enthält. + + + Skalenlinie + + + Gitter- (Skalen-)Linien im Profil-Viewer anzeigen. + + + Darstellung && Einzel-/Mehrprofil + + + Abgewickeltes Bild anzeigen + + + Verlauf + + + Skala 1 + + + Skala 2 + + + Positivfilm + + + Negativfilm + + + Graustufen + + + Kalt-Warm-Skala + + + Log-Skala + + + Lineare Skala + + + Abgewickeltes Bild + + + Haupt-Profilanzeige + Linke Taste ziehen: Reflexposition eines aktivierten & ausgewählten Kristalls verschieben + Rechte Taste klicken: Verkleinern + Rechte Taste ziehen: Zoomen + Mittlere Taste ziehen: Verschieben + + + Obere Grenze des angezeigten Bereichs der horizontalen +Achse (2theta / d / Energie usw.). Die Achsengrenze +über das Rechtsklick-Menü festlegen. + + + Obere Grenze der angezeigten Intensitätsachse (vertikal). + + + Untere Grenze des angezeigten Bereichs der horizontalen +Achse. Die Achsengrenze über das Rechtsklick-Menü festlegen. + + + Untere Grenze der angezeigten Intensitätsachse (vertikal). + + + Intensität + + + Profilliste. + Aktivierte Profile sind in der Haupt-Profilanzeige sichtbar. + Um mehrere Profile anzuzeigen, das Optionsfeld "Multiple Profiles" unter "Appearance & Single/Multi Profiles" aktivieren + + + Profilparameter + + + Das Fenster Profilparameter für detaillierte +Einstellungen des ausgewählten Profils öffnen. + + + Alle aktivieren/deaktivieren + + + Alle Profile auf einmal aktivieren oder deaktivieren (alle ein-/ausblenden). + + + Profil + + + Kristallliste. + Reflexe der aktivierten Kristalle sind in der Haupt-Profilanzeige sichtbar. + Rechter Doppelklick aktiviert/deaktiviert den Blinkmodus. + Detaillierte Kristallinformationen lassen sich über "Crystal Parameter" prüfen. + + + Kristallparameter (C) + + + Das Fenster Kristallparameter für detaillierte +Einstellungen des ausgewählten Kristalls öffnen. + + + Kristalle + + + Kristall- + parameter (C) + + + Das Fenster Kristallparameter ein-/ausblenden. + + + Profil- + parameter (P) + + + Das Fenster Profilparameter ein-/ausblenden. + + + Zustands- + gleichung (E) + + + Das Fenster Zustandsgleichung ein-/ausblenden, um den +Druck aus dem Zellvolumen einer Standardsubstanz abzuschätzen. + + + Reflexe + anpassen (F) + + + Das Fenster Peak-Anpassung ein-/ausblenden, um +Reflexe (Position, FWHM, Intensität) anzupassen. + + + Das Fenster Cell Finder ein-/ausblenden, um +Gitterkonstanten aus Peak-Positionen zu suchen. + + + Sequentielle Analyse + + + Das Fenster Sequentielle Analyse ein-/ausblenden +zur Stapelverarbeitung einer Dateiserie. + + + Das Fenster Atomic Position Finder ein-/ausblenden, um +Atompositionen aus Beugungsintensitäten zu suchen. + + + LPO-Analyse + + + Fenster für die LPO-Analyse (gitterbezogene +Vorzugsorientierung) öffnen/schließen. + + + Profil(e) lesen + + + Beugungsprofildatei(en) als neue Liste öffnen und lesen. + + + Profil(e) speichern + + + Alle geladenen Profile in eine .pdi2-Datei speichern. + + + als CSV-Datei (kommagetrennte Werte) + + + Profil(e) als kommagetrennte (CSV) Datei exportieren. + + + als TSV-Datei (tabulatorgetrennte Werte) + + + Profil(e) als tabulatorgetrennte (TSV) Datei exportieren. + + + als GSAS-Datei + + + Profil(e) als GSAS-Datei (Rietveld) exportieren. + + + Ausgewählte Profil(e) exportieren + + + Ausgewählte Profil(e) in eine Text- oder GSAS-Datei exportieren. + + + Kristalle laden (als neue Liste) + + + Kristalle aus einer XML-Datei als neue Liste laden. + + + Kristalle laden (zur aktuellen Liste hinzufügen) + + + Kristalle aus einer XML-Datei laden +und zur aktuellen Liste hinzufügen. + + + Kristalle speichern + + + Aktuelle Kristallliste in eine Datei speichern. + + + CIF, AMC importieren... + + + Kristallstruktur aus einer CIF- oder AMC-Datei importieren. + + + Ausgewählten Kristall als CIF exportieren + + + Ausgewählten Kristall als CIF-Datei exportieren. + + + Kristalle in den Anfangszustand zurücksetzen + + + Kristallliste in den anfänglichen (Standard-)Zustand zurücksetzen. + + + Seite einrichten + + + Dialog zum Einrichten der Seite für den Druck öffnen. + + + Druckvorschau + + + Druckvorschau des Profilbetrachters anzeigen. + + + Drucken + + + Profilbetrachter drucken. + + + als Bitmap-Daten + + + Betrachter als Bitmap in die Zwischenablage kopieren. + + + als Metafile-Daten + + + Betrachter als Metafile (Vektor) in die Zwischenablage kopieren. + + + In Zwischenablage kopieren + + + Als Metafile speichern + + + Betrachter als EMF-Metafile speichern. + + + Schließen + + + PDIndexer schließen. + + + Datei + + + QuickInfo + + + QuickInfos im Hauptfenster aktivieren oder deaktivieren. + + + Zwischenablage überwachen + + + Zwischenablage überwachen und aus anderen Apps (z. B. IPAnalyzer) +kopierte Profile/Kristalle automatisch einlesen. + + + Überwachungsverzeichnis festlegen + + + Ordner auswählen, der auf neue Profildateien überwacht wird. + + + Pfad des überwachten Ordners (bearbeitbar). + + + Datei überwachen + + + Einen Ordner überwachen und neu erstellte +.pdi-Profildateien automatisch einlesen. + + + Registry löschen (anhaken und neu starten) + + + Wenn angehakt, beim Beenden alle gespeicherten +Einstellungen aus der Registry löschen (Neustart zum Zurücksetzen). + + + Kristallliste beim Schließen speichern + + + Wenn angehakt, die Kristallliste beim Beenden automatisch +speichern und beim Start erneut laden. + + + Optionen + + + Das Makro-Editor-Fenster öffnen. + + + Makro + + + Über PDIndexer + + + Versions- und Autoreninformationen anzeigen. + + + Auf Updates prüfen + + + Online nach einer neueren Version suchen und herunterladen/installieren. + + + Hinweis + + + Nutzungshinweise anzeigen. + + + Hilfe (Web) + + + Das PDIndexer-Handbuch (PDF) öffnen. + + + Hilfe + + + Englisch (Neustart erforderlich) + + + Die UI-Sprache auf Englisch umstellen (Neustart erforderlich). + + + Japanisch (Neustart erforderlich) + + + Die UI-Sprache auf Japanisch umstellen (Neustart erforderlich). + + + Sprache + + + Kristall + + + Anhaken + + + Anhaken + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Kristall + + + Peakfarbe + + + Peakfarbe + + + Kristall + + + Peakfarbe + + + Kristall + + + Peakfarbe + + + Kristall + + + Kristall + + + Peakfarbe + + + Profil + + + Peakfarbe + + + Farbe + + + Farbe + + + Profil + + + Peakfarbe + + + Kristall + + + Farbe + + + Profil + + + Peakfarbe + + + Kristall + + + Farbe + + + Profil + + + Peakfarbe + + + Kristall + + + Farbe + + + Profil + + + Peakfarbe + + + Kristall + + + Peakfarbe + + + Kristall + + + Farbe + + + Profil + + + Farbe + + + Profil + + + Peakfarbe + + + Kristall + + + Peakfarbe + + + Kristall + + + Farbe + + + Profil + + + Farbe + + + Profil + + + Peakfarbe + + + Kristall + + + Farbe + + + Profil + + + Peakfarbe + + + Kristall + + + Farbe + + + Profil + + + Peak-Farbe + + + Kristall + + + Farbe + + + Profil + + + Peak-Farbe + + + Kristall + + + Peak-Farbe + + + Kristall + + + Farbe + + + Profil + + + Farbe + + + Profil + + + Peak-Farbe + + + Kristall + + + Farbe + + + Profil + + + Peak-Farbe + + + Kristall + + + Farbe + + + Profil + + + Peak-Farbe + + + Kristall + + + Farbe + + + Profil + + + Peak-Farbe + + + Kristall + + + Farbe + + + Profil + + + Peak-Farbe + + + Kristall + + + Farbe + + + Profil + + + Peak-Farbe + + + Kristall + + + Farbe + + + Profil + + + Peak-Farbe + + + Kristall + + + Farbe + + + Profil + + + Peak-Farbe + + + Kristall + + + Farbe + + + Profil + + + Peak-Farbe + + + Kristall + + + Farbe + + + Profil + + + Peak-Farbe + + + Kristall + + + Reflexfarbe + + + Kristall + + + Reflexfarbe + + + Kristall + + + Farbe + + + Profil + + + Farbe + + + Profil + + + Reflexfarbe + + + Kristall + + + Farbe + + + Profil + + + Reflexfarbe + + + Kristall + + + Farbe + + + Profil + + + Reflexfarbe + + + Kristall + + + Farbe + + + Profil + + + Reflexfarbe + + + Kristall + + + Farbe + + + Profil + + + Reflexfarbe + + + Kristall + + + Farbe + + + Profil + + + Reflexfarbe + + + Kristall + + + Farbe + + + Profil + + + Reflexfarbe + + + Kristall + + + Farbe + + + Profil + + + Reflexfarbe + + + Kristall + + + Farbe + + + Profil + + + Reflexfarbe + + + Kristall + + + Farbe + + + Profil + + + Reflexfarbe + + + Kristall + + + Farbe + + + Profil + + + Reflexfarbe + + + Kristall + + + Farbe + + + Profil + + + Peakfarbe + + + Kristall + + + Farbe + + + Profil + + + Peakfarbe + + + Kristall + + + Farbe + + + Profil + + + Peakfarbe + + + Kristall + + + Peakfarbe + + + Kristall + + + Farbe + + + Profil + + + Peakfarbe + + + Kristall + + + Farbe + + + Profil + + + Peakfarbe + + + Kristall + + + Farbe + + + Profil + + + Peakfarbe + + + Kristall + + + Farbe + + + Profil + + + Peakfarbe + + + Kristall + + diff --git a/PDIndexer/FormMain.es.resx b/PDIndexer/FormMain.es.resx new file mode 100644 index 0000000..e5ec2d2 --- /dev/null +++ b/PDIndexer/FormMain.es.resx @@ -0,0 +1,1035 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Tiempo de cálculo: + + + Ctrl+Shift+E: Ecuación de estado; Ctrl+Shift+F: Parámetro de ajuste; Ctrl+Shift+C: Parámetro de cristal; Ctrl+Shift+D: cambiar modo de pico + + + Tras leer el perfil, cambiar el eje horizontal + + + Al cargar un perfil, cambiar automáticamente la +configuración del eje horizontal (fuente de radiación, +longitud de onda, modo de eje) según el archivo cargado. + + + Eje horizontal + + + Lineal + + + Representar la intensidad en escala vertical lineal. + + + Logarítmica + + + Representar la intensidad en escala vertical +logarítmica (resalta los picos débiles). + + + Cuentas brutas + + + Mostrar las cuentas integradas brutas (sin dividir por el ancho de paso). + + + Cuentas por paso (CPS) + + + Mostrar las cuentas normalizadas por paso (CPS = cuentas / ancho de paso). + + + Eje vertical + + + Elegir el modo de visualización del eje vertical (intensidad). + + + Múltiples perfiles + + + Cambiar color automáticamente + + + En modo multiperfil, asignar un color aleatorio +a cada perfil recién añadido. + + + Perfil único + + + cuentas + + + Incremento de intensidad por perfil + + + Perfil único/múltiple + + + Color de las etiquetas de escala (marcas de eje). + + + Color de las etiquetas de escala (marcas de eje). + + + Color de las líneas de escala / cuadrícula. + + + Color de las líneas de escala / cuadrícula. + + + Color de fondo del visor de perfiles. + + + Color de fondo del visor de perfiles. + + + Texto de escala + + + Color de las etiquetas de escala (marcas de eje). + + + Línea de escala + + + Color de las líneas de escala / cuadrícula. + + + Color de fondo + + + Color de fondo del visor de perfiles. + + + Barra de error + + + Mostrar barras de error en los puntos de datos cuando +el perfil contiene valores de error. + + + Línea de escala + + + Mostrar las líneas de cuadrícula (escala) en el visor de perfiles. + + + Apariencia && perfil único/múltiple + + + Int. mín. + + + Int. máx. + + + Mostrar imagen desenrollada + + + Gradiente + + + Escala 1 + + + Escala 2 + + + Película positiva + + + Película negativa + + + Escala de grises + + + Escala frío-cálido + + + Escala logarítmica + + + Escala lineal + + + Imagen desenrollada + + + Visor de perfil principal + Arrastrar botón izquierdo: mover la posición de un pico de difracción de un cristal activado & seleccionado + Clic botón derecho: Reducir + Arrastrar botón derecho: Ampliar + Arrastrar botón central: Trasladar + + + Límite superior del rango del eje horizontal +mostrado (2theta / d / energía, etc.). Establezca el +límite del eje mediante el menú del clic derecho. + + + Límite superior del eje de intensidad (vertical) mostrado. + + + Límite inferior del rango del eje horizontal +mostrado. Establezca el límite del eje mediante el menú del clic derecho. + + + Límite inferior del eje de intensidad (vertical) mostrado. + + + Intensidad + + + Lista de perfiles. + Los perfiles activados son visibles en el visor de perfil principal. + Para mostrar varios perfiles, active el botón de opción "Multiple Profiles" en "Appearance & Single/Multi Profiles" + + + Parámetro de perfil + + + Abre la ventana Parámetro de perfil para +ajustes detallados del perfil seleccionado. + + + Activar/desactivar todo + + + Activa o desactiva todos los perfiles a la vez (mostrar / ocultar todo). + + + Perfil + + + Lista de cristales. + Los picos de difracción de los cristales activados son visibles en el visor de perfil principal. + El doble clic derecho activa/desactiva el modo parpadeo. + La información detallada del cristal puede consultarse mediante "Crystal Parameter". + + + Parámetro de cristal (C) + + + Abre la ventana Parámetro de cristal para +ajustes detallados del cristal seleccionado. + + + Cristales + + + Parámetro + de cristal (C) + + + Alterna la ventana Parámetro de cristal. + + + Parámetro + de perfil (P) + + + Alterna la ventana Parámetro de perfil. + + + Ecuación de + estado (E) + + + Alterna la ventana Ecuación de estado para estimar +la presión a partir del volumen de celda de un material estándar. + + + Ajustar picos de + difracción (F) + + + Alterna la ventana Ajuste de picos para ajustar +picos de difracción (posición, FWHM, intensidad). + + + Alterna la ventana Cell Finder para buscar +constantes de red a partir de posiciones de picos. + + + Análisis secuencial + + + Alterna la ventana Análisis secuencial +para el procesamiento por lotes de una serie de archivos. + + + Alterna la ventana Atomic Position Finder para buscar +posiciones atómicas a partir de intensidades de difracción. + + + Análisis LPO + + + Abrir/cerrar la ventana de análisis LPO (orientación +preferente de la red). + + + Leer perfil(es) + + + Abrir y leer archivo(s) de perfil de difracción como una nueva lista. + + + Guardar perfil(es) + + + Guardar todos los perfiles cargados en un archivo .pdi2. + + + como archivo CSV (valores separados por comas) + + + Exportar el/los perfil(es) como archivo separado por comas (CSV). + + + como archivo TSV (valores separados por tabuladores) + + + Exportar el/los perfil(es) como archivo separado por tabuladores (TSV). + + + como archivo GSAS + + + Exportar el/los perfil(es) como archivo de datos GSAS (Rietveld). + + + Exportar el/los perfil(es) seleccionado(s) + + + Exportar el/los perfil(es) seleccionado(s) a un archivo de texto o GSAS. + + + Cargar cristales (como nueva lista) + + + Cargar cristales desde un archivo XML como una nueva lista. + + + Cargar cristales (y añadir a la lista actual) + + + Cargar cristales desde un archivo XML +y añadirlos a la lista actual. + + + Guardar cristales + + + Guardar la lista de cristales actual en un archivo. + + + Importar CIF, AMC... + + + Importar una estructura cristalina desde un archivo CIF o AMC. + + + Exportar el cristal seleccionado a CIF + + + Exportar el cristal seleccionado como archivo CIF. + + + Restaurar los cristales al estado inicial + + + Restaurar la lista de cristales al estado inicial (predeterminado). + + + Configurar página + + + Abrir el cuadro de diálogo de configuración de página para imprimir. + + + Vista previa de impresión + + + Mostrar una vista previa de impresión del visor de perfiles. + + + Imprimir + + + Imprimir el visor de perfiles. + + + como datos de mapa de bits + + + Copiar el visor al portapapeles como mapa de bits. + + + como datos de metarchivo + + + Copiar el visor al portapapeles como metarchivo (vectorial). + + + Copiar al portapapeles + + + Guardar como metarchivo + + + Guardar el visor como metarchivo EMF. + + + Cerrar + + + Cerrar PDIndexer. + + + Archivo + + + Información sobre herramientas + + + Activar o desactivar la información sobre herramientas en la ventana principal. + + + Vigilar portapapeles + + + Vigilar el portapapeles y leer automáticamente perfiles/cristales +copiados desde otras aplicaciones (p. ej. IPAnalyzer). + + + Establecer directorio a vigilar + + + Elegir la carpeta a vigilar en busca de nuevos archivos de perfil. + + + Ruta de la carpeta que se está vigilando (editable). + + + Vigilar archivo + + + Vigilar una carpeta y leer automáticamente +los archivos de perfil .pdi recién creados. + + + Borrar el registro (marcar y reiniciar) + + + Si está marcado, borrar al salir toda la configuración +guardada del registro (reiniciar para restablecer). + + + Guardar la lista de cristales al cerrar + + + Si está marcado, guardar automáticamente la lista de +cristales al salir y recargarla al iniciar. + + + Opciones + + + Abrir la ventana del editor de macros. + + + Acerca de PDIndexer + + + Mostrar información de versión y autor. + + + Buscar actualizaciones + + + Buscar en línea una versión más reciente y descargarla/instalarla. + + + Sugerencia + + + Mostrar sugerencias de uso. + + + Ayuda (web) + + + Abrir el manual de PDIndexer (PDF). + + + Ayuda + + + Inglés (requiere reinicio) + + + Cambiar el idioma de la interfaz a inglés (requiere reinicio). + + + Japonés (requiere reinicio) + + + Cambiar el idioma de la interfaz a japonés (requiere reinicio). + + + Idioma + + + Cristal + + + Marcar + + + Marcar + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Color de pico + + + Color de pico + + + Cristal + + + Color de pico + + + Cristal + + + Color de pico + + + Cristal + + + Cristal + + + Color de pico + + + Perfil + + + Color de pico + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Color de pico + + + Cristal + + + Perfil + + + Perfil + + + Color de pico + + + Cristal + + + Color de pico + + + Cristal + + + Perfil + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Color de pico + + + Cristal + + + Perfil + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Color de pico + + + Cristal + + + Color de pico + + + Cristal + + + Perfil + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + + Perfil + + + Color de pico + + + Cristal + + diff --git a/PDIndexer/FormMain.fr.resx b/PDIndexer/FormMain.fr.resx new file mode 100644 index 0000000..d936451 --- /dev/null +++ b/PDIndexer/FormMain.fr.resx @@ -0,0 +1,1167 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Temps de calcul : + + + Ctrl+Maj+E : Équation d'état ; Ctrl+Maj+F : Paramètre d'ajustement ; Ctrl+Maj+C : Paramètre cristallin ; Ctrl+Maj+D : changer le mode des pics + + + Après lecture du profil, changer l'axe horizontal + + + Lors du chargement d'un profil, ajuster automatiquement +les réglages de l'axe horizontal (source de rayonnement, +longueur d'onde, mode d'axe) selon le fichier chargé. + + + Axe horizontal + + + Linéaire + + + Tracer l'intensité sur une échelle verticale linéaire. + + + Logarithmique + + + Tracer l'intensité sur une échelle verticale +logarithmique (met en valeur les pics faibles). + + + Coups bruts + + + Afficher les coups intégrés bruts (sans division par la largeur de pas). + + + Coups par pas (CPS) + + + Afficher les coups normalisés par pas (CPS = coups / largeur de pas). + + + Axe vertical + + + Choisir le mode d'affichage de l'axe vertical (intensité). + + + Profils multiples + + + Changer la couleur automatiquement + + + En mode multi-profils, attribuer une couleur +aléatoire à chaque profil nouvellement ajouté. + + + Profil unique + + + coups + + + Décalage d'intensité par profil + + + Profil unique/multiple + + + Couleur des étiquettes de graduation (axes). + + + Couleur des étiquettes de graduation (axes). + + + Couleur des lignes de graduation / de grille. + + + Couleur des lignes de graduation / de grille. + + + Couleur de fond du visualiseur de profil. + + + Couleur de fond du visualiseur de profil. + + + Texte de graduation + + + Couleur des étiquettes de graduation (axes). + + + Ligne de graduation + + + Couleur des lignes de graduation / de grille. + + + Couleur de fond + + + Couleur de fond du visualiseur de profil. + + + Couleur + + + Barre d'erreur + + + Afficher les barres d'erreur sur les points de données +lorsque le profil contient des valeurs d'erreur. + + + Ligne de graduation + + + Afficher les lignes de grille (graduation) dans le visualiseur de profil. + + + Apparence && profil unique/multiple + + + Int. min. + + + Int. max. + + + Afficher l'image déroulée + + + Dégradé + + + Échelle 1 + + + Échelle 2 + + + Film positif + + + Film négatif + + + Niveaux de gris + + + Échelle froid-chaud + + + Échelle log + + + Échelle linéaire + + + Image déroulée + + + Visualiseur principal de profils + Glisser bouton gauche : déplacer la position d'un pic de diffraction d'un cristal coché & sélectionné + Clic bouton droit : Réduire + Glisser bouton droit : Zoomer + Glisser bouton central : Translation + + + Limite supérieure de la plage affichée de l'axe horizontal +(2theta / d / énergie, etc.). Définir la limite de +l'axe via le menu du clic droit. + + + Limite supérieure de l'axe d'intensité (vertical) affiché. + + + Limite inférieure de la plage affichée de l'axe +horizontal. Définir la limite de l'axe via le menu du clic droit. + + + Limite inférieure de l'axe d'intensité (vertical) affiché. + + + Intensité + + + Liste des profils. + Les profils cochés sont visibles dans le visualiseur principal de profils. + Pour afficher plusieurs profils, cocher le bouton radio "Multiple Profiles" dans "Appearance & Single/Multi Profiles" + + + Paramètre de profil + + + Ouvre la fenêtre Paramètre de profil pour les +réglages détaillés du profil sélectionné. + + + Tout cocher/décocher + + + Cocher ou décocher tous les profils en une fois (tout afficher / masquer). + + + Profil + + + Liste des cristaux. + Les pics de diffraction des cristaux cochés sont visibles dans le visualiseur principal de profils. + Le double-clic droit active/désactive le mode clignotant. + Les informations détaillées du cristal sont consultables via "Crystal Parameter". + + + Paramètre de cristal (C) + + + Ouvre la fenêtre Paramètre de cristal pour les +réglages détaillés du cristal sélectionné. + + + Cristaux + + + Paramètre + de cristal (C) + + + Afficher/masquer la fenêtre Paramètre de cristal. + + + Paramètre + de profil (P) + + + Afficher/masquer la fenêtre Paramètre de profil. + + + Équation + d'état (E) + + + Afficher/masquer la fenêtre Équation d'état pour estimer +la pression à partir du volume de maille d'une substance étalon. + + + Ajustement des pics + de diffraction (F) + + + Afficher/masquer la fenêtre Ajustement des pics pour ajuster +les pics de diffraction (position, FWHM, intensité). + + + Afficher/masquer la fenêtre Cell Finder pour rechercher +les constantes de maille à partir des positions des pics. + + + Analyse séquentielle + + + Afficher/masquer la fenêtre Analyse séquentielle +pour le traitement par lots d'une série de fichiers. + + + Afficher/masquer la fenêtre Atomic Position Finder pour rechercher +les positions atomiques à partir des intensités de diffraction. + + + Analyse LPO + + + Afficher/masquer la fenêtre d'analyse LPO +(orientation préférentielle du réseau). + + + Lire le(s) profil(s) + + + Ouvrir et lire un ou plusieurs fichiers de profil de diffraction comme nouvelle liste. + + + Enregistrer le(s) profil(s) + + + Enregistrer tous les profils chargés dans un fichier .pdi2. + + + au format CSV (valeurs séparées par des virgules) + + + Exporter le(s) profil(s) en fichier CSV (séparé par des virgules). + + + au format TSV (valeurs séparées par des tabulations) + + + Exporter le(s) profil(s) en fichier TSV (séparé par des tabulations). + + + au format GSAS + + + Exporter le(s) profil(s) en fichier de données GSAS (Rietveld). + + + Exporter le(s) profil(s) sélectionné(s) + + + Exporter le(s) profil(s) sélectionné(s) en fichier texte ou GSAS. + + + Charger les cristaux (comme nouvelle liste) + + + Charger les cristaux depuis un fichier XML comme nouvelle liste. + + + Charger les cristaux (et ajouter à la liste actuelle) + + + Charger les cristaux depuis un fichier XML +et les ajouter à la liste actuelle. + + + Enregistrer les cristaux + + + Enregistrer la liste de cristaux actuelle dans un fichier. + + + Importer CIF, AMC... + + + Importer une structure cristalline depuis un fichier CIF ou AMC. + + + Exporter le cristal sélectionné en CIF + + + Exporter le cristal sélectionné en fichier CIF. + + + Rétablir les cristaux à l'état initial + + + Rétablir la liste de cristaux à l'état initial (par défaut). + + + Mise en page + + + Ouvrir la boîte de dialogue de mise en page pour l'impression. + + + Aperçu avant impression + + + Afficher un aperçu avant impression du visualiseur de profils. + + + Imprimer + + + Imprimer le visualiseur de profils. + + + comme données Bitmap + + + Copier le visualiseur dans le presse-papiers sous forme de bitmap. + + + comme données Metafile + + + Copier le visualiseur dans le presse-papiers sous forme de métafichier (vectoriel). + + + Copier dans le presse-papiers + + + Enregistrer comme métafichier + + + Enregistrer le visualiseur comme métafichier EMF. + + + Fermer + + + Fermer PDIndexer. + + + Fichier + + + Info-bulle + + + Activer ou désactiver les info-bulles dans la fenêtre principale. + + + Surveiller le presse-papiers + + + Surveiller le presse-papiers et lire automatiquement les profils/cristaux +copiés depuis d'autres applications (par ex. IPAnalyzer). + + + Définir le répertoire à surveiller + + + Choisir le dossier à surveiller pour les nouveaux fichiers de profil. + + + Chemin du dossier surveillé (modifiable). + + + Surveiller le fichier + + + Surveiller un dossier et lire automatiquement +les nouveaux fichiers de profil .pdi créés. + + + Effacer le registre (cocher et redémarrer) + + + Si coché, effacer au démarrage suivant tous les paramètres +enregistrés dans le registre (redémarrer pour réinitialiser). + + + Enregistrer la liste des cristaux à la fermeture + + + Si coché, enregistrer automatiquement la liste des cristaux +à la fermeture et la recharger au démarrage. + + + Options + + + Éditeur + + + Ouvrir la fenêtre de l'éditeur de macros. + + + À propos de PDIndexer + + + Afficher la version et les informations sur l'auteur. + + + Rechercher des mises à jour + + + Rechercher en ligne une version plus récente et la télécharger/installer. + + + Astuce + + + Afficher des astuces d'utilisation. + + + Aide (web) + + + Ouvrir le manuel de PDIndexer (PDF). + + + Aide + + + Anglais (redémarrage requis) + + + Changer la langue de l'interface en anglais (redémarrage requis). + + + Japonais (redémarrage requis) + + + Changer la langue de l'interface en japonais (redémarrage requis). + + + Langue + + + Cristal + + + Cocher + + + Cocher + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Coul. pic + + + Coul. pic + + + Cristal + + + Coul. pic + + + Cristal + + + Coul. pic + + + Cristal + + + Cristal + + + Coul. pic + + + Profil + + + Coul. pic + + + Couleur + + + Couleur + + + Profil + + + Coul. pic + + + Cristal + + + Couleur + + + Profil + + + Coul. pic + + + Cristal + + + Couleur + + + Profil + + + Coul. pic + + + Cristal + + + Couleur + + + Profil + + + Coul. pic + + + Cristal + + + Coul. pic + + + Cristal + + + Couleur + + + Profil + + + Couleur + + + Profil + + + Coul. pic + + + Cristal + + + Coul. pic + + + Cristal + + + Couleur + + + Profil + + + Couleur + + + Profil + + + Coul. pic + + + Cristal + + + Couleur + + + Profil + + + Coul. pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur du pic + + + Cristal + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + + Couleur + + + Profil + + + Couleur du pic + + + Cristal + + diff --git a/PDIndexer/FormMain.it.resx b/PDIndexer/FormMain.it.resx new file mode 100644 index 0000000..4564b12 --- /dev/null +++ b/PDIndexer/FormMain.it.resx @@ -0,0 +1,1161 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Tempo di calcolo: + + + Ctrl+Shift+E: Equazione di stato; Ctrl+Shift+F: Parametro di fitting; Ctrl+Shift+C: Parametro cristallino; Ctrl+Shift+D: cambia modalità picco + + + Dopo la lettura del profilo, cambia l'asse orizzontale + + + Al caricamento di un profilo, commuta automaticamente +le impostazioni dell'asse orizzontale (sorgente di radiazione, +lunghezza d'onda, modalità asse) per adattarle al file caricato. + + + Asse orizzontale + + + Lineare + + + Traccia l'intensità su scala verticale lineare. + + + Logaritmica + + + Traccia l'intensità su scala verticale +logaritmica (evidenzia i picchi deboli). + + + Conteggi grezzi + + + Mostra i conteggi integrati grezzi (senza divisione per la larghezza del passo). + + + Conteggi per passo (CPS) + + + Mostra i conteggi normalizzati per passo (CPS = conteggi / larghezza del passo). + + + Asse verticale + + + Scegli la modalità di visualizzazione dell'asse verticale (intensità). + + + Profili multipli + + + Cambia colore automaticamente + + + In modalità multi-profilo, assegna un colore +casuale a ogni profilo appena aggiunto. + + + Profilo singolo + + + conteggi + + + Incremento di intensità per profilo + + + Profilo singolo/multiplo + + + Colore delle etichette della scala (tacche dell'asse). + + + Colore delle etichette della scala (tacche dell'asse). + + + Colore delle linee della scala / griglia. + + + Colore delle linee della scala / griglia. + + + Colore di sfondo del visualizzatore di profili. + + + Colore di sfondo del visualizzatore di profili. + + + Testo scala + + + Colore delle etichette della scala (tacche dell'asse). + + + Linea scala + + + Colore delle linee della scala / griglia. + + + Colore sfondo + + + Colore di sfondo del visualizzatore di profili. + + + Colore + + + Barra di errore + + + Mostra le barre di errore sui punti dati quando +il profilo contiene valori di errore. + + + Linea scala + + + Mostra le linee della griglia (scala) nel visualizzatore di profili. + + + Aspetto && Profilo singolo/multiplo + + + Int.min. + + + Int.max. + + + Mostra immagine srotolata + + + Gradiente + + + Scala 1 + + + Scala 2 + + + Pellicola positiva + + + Pellicola negativa + + + Scala di grigi + + + Scala freddo-caldo + + + Scala logaritmica + + + Scala lineare + + + Immagine srotolata + + + Visualizzatore profilo principale + Trascinamento tasto sinistro: sposta la posizione di un picco di diffrazione di un cristallo selezionato & attivo + Clic tasto destro: riduci + Trascinamento tasto destro: zoom + Trascinamento tasto centrale: traslazione + + + Limite superiore dell'intervallo visualizzato +dell'asse orizzontale (2theta / d / energia, ecc.). Imposta il +limite dell'asse dal menu del tasto destro. + + + Limite superiore dell'asse dell'intensità (verticale) visualizzato. + + + Limite inferiore dell'intervallo visualizzato dell'asse +orizzontale. Imposta il limite dell'asse dal menu del tasto destro. + + + Limite inferiore dell'asse dell'intensità (verticale) visualizzato. + + + Intensità + + + Elenco dei profili. + I profili selezionati sono visibili nel visualizzatore profilo principale. + Per visualizzare più profili, seleziona il pulsante di opzione "Multiple Profiles" in "Appearance & Single/Multi Profiles" + + + Parametri profilo + + + Apre la finestra Parametri profilo per le +impostazioni dettagliate del profilo selezionato. + + + Seleziona/Deseleziona tutto + + + Seleziona o deseleziona tutti i profili insieme (mostra / nascondi tutto). + + + Profilo + + + Elenco dei cristalli. + I picchi di diffrazione dei cristalli selezionati sono visibili nel visualizzatore profilo principale. + Doppio clic destro attiva/disattiva la modalità lampeggiante. + Le informazioni dettagliate sul cristallo si possono consultare tramite "Crystal Parameter". + + + Parametri cristallo (C) + + + Apre la finestra Parametri cristallo per le +impostazioni dettagliate del cristallo selezionato. + + + Cristalli + + + Parametri + cristallo (C) + + + Mostra/nasconde la finestra Parametri cristallo. + + + Parametri + profilo (P) + + + Mostra/nasconde la finestra Parametri profilo. + + + Equazione di + stato (E) + + + Mostra/nasconde la finestra Equazione di stato per stimare +la pressione dal volume di cella di una sostanza standard. + + + Adattamento picchi + di diffrazione (F) + + + Mostra/nasconde la finestra Adattamento picchi per adattare +i picchi di diffrazione (posizione, FWHM, intensità). + + + Mostra/nasconde la finestra Cell Finder per cercare +le costanti reticolari dalle posizioni dei picchi. + + + Analisi sequenziale + + + Mostra/nasconde la finestra Analisi sequenziale +per l'elaborazione in batch di una serie di file. + + + Mostra/nasconde la finestra Atomic Position Finder per cercare +le posizioni atomiche dalle intensità di diffrazione. + + + Analisi LPO + + + Apri/chiudi la finestra di analisi LPO (orientazione +preferenziale del reticolo). + + + Leggi profilo/i + + + Apri e leggi file di profilo di diffrazione come nuova lista. + + + Salva profilo/i + + + Salva tutti i profili caricati in un file .pdi2. + + + come file CSV (valori separati da virgola) + + + Esporta il/i profilo/i come file separato da virgole (CSV). + + + come file TSV (valori separati da tabulazione) + + + Esporta il/i profilo/i come file separato da tabulazioni (TSV). + + + come file GSAS + + + Esporta il/i profilo/i come file dati GSAS (Rietveld). + + + Esporta il/i profilo/i selezionato/i + + + Esporta il/i profilo/i selezionato/i in un file di testo o GSAS. + + + Carica cristalli (come nuova lista) + + + Carica cristalli da un file XML come nuova lista. + + + Carica cristalli (e aggiungi alla lista attuale) + + + Carica cristalli da un file XML +e aggiungili alla lista attuale. + + + Salva cristalli + + + Salva la lista di cristalli attuale in un file. + + + Importa CIF, AMC... + + + Importa una struttura cristallina da un file CIF o AMC. + + + Esporta il cristallo selezionato in CIF + + + Esporta il cristallo selezionato come file CIF. + + + Ripristina i cristalli allo stato iniziale + + + Ripristina la lista di cristalli allo stato iniziale (predefinito). + + + Imposta pagina + + + Apri la finestra di impostazione pagina per la stampa. + + + Anteprima di stampa + + + Mostra un'anteprima di stampa del visualizzatore di profili. + + + Stampa + + + Stampa il visualizzatore di profili. + + + come dati Bitmap + + + Copia il visualizzatore negli appunti come bitmap. + + + come dati Metafile + + + Copia il visualizzatore negli appunti come metafile (vettoriale). + + + Copia negli appunti + + + Salva come Metafile + + + Salva il visualizzatore come metafile EMF. + + + Chiudi + + + Chiudi PDIndexer. + + + Suggerimento + + + Abilita o disabilita i suggerimenti nella finestra principale. + + + Monitora appunti + + + Monitora gli appunti e leggi automaticamente profili/cristalli +copiati da altre app (es. IPAnalyzer). + + + Imposta la cartella da monitorare + + + Scegli la cartella da monitorare per nuovi file di profilo. + + + Percorso della cartella monitorata (modificabile). + + + Monitora file + + + Monitora una cartella e legge automaticamente +i file di profilo .pdi appena creati. + + + Cancella registro (spunta e riavvia) + + + Se spuntato, cancella tutte le impostazioni salvate +dal registro all'uscita (riavvia per reimpostare). + + + Salva l'elenco dei cristalli alla chiusura + + + Se spuntato, salva automaticamente l'elenco dei cristalli +all'uscita e lo ricarica all'avvio. + + + Opzioni + + + Apre la finestra dell'editor delle macro. + + + Informazioni + + + Mostra le informazioni sulla versione e sull'autore. + + + Aggiornamenti del programma + + + Cerca online una versione più recente e la scarica/installa. + + + Suggerimento + + + Mostra i suggerimenti d'uso. + + + Aiuto (web) + + + Apre il manuale di PDIndexer (PDF). + + + Aiuto + + + Inglese (richiede riavvio) + + + Cambia la lingua dell'interfaccia in inglese (richiede riavvio). + + + Giapponese (richiede riavvio) + + + Cambia la lingua dell'interfaccia in giapponese (richiede riavvio). + + + Lingua + + + Cristallo + + + Spunta + + + Spunta + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Cristallo + + + Colore picco + + + Colore picco + + + Cristallo + + + Colore picco + + + Cristallo + + + Colore picco + + + Cristallo + + + Cristallo + + + Colore picco + + + Profilo + + + Colore picco + + + Colore + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore picco + + + Cristallo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + + Colore + + + Profilo + + + Colore picco + + + Cristallo + + diff --git a/PDIndexer/FormMain.ja.resx b/PDIndexer/FormMain.ja.resx index aa4bf8d..2509ecb 100644 --- a/PDIndexer/FormMain.ja.resx +++ b/PDIndexer/FormMain.ja.resx @@ -17,15 +17,6 @@ 2.0 System.Resources.ResXResourceReader, System.Windows.Forms, ... System.Resources.ResXResourceWriter, System.Windows.Forms, ... - this is my long stringthis is a comment - Blue - - [base64 mime encoded serialized .NET Framework object] - - - [base64 mime encoded string representing a byte array form of the .NET Framework object] - This is a comment - There are any number of "resheader" rows that contain simple name/value pairs. @@ -118,9 +109,6 @@ System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 - - 1012, 31 - @@ -130,30 +118,12 @@ メイリオ, 9pt - - 2, 22 - - - 352, 329 - - - 381, 24 - - - 321, 250 - - - 0, 43 - - - 793, 486 - プロファイルを表示します 左ドラッグ: 回折線移動 @@ -162,9 +132,6 @@ 中ドラッグ: 平行移動 - - 793, 43 - @@ -174,9 +141,6 @@ メイリオ, 9pt - - 215, 181 - プロファイルリスト @@ -189,9 +153,6 @@ メイリオ, 9pt - - 215, 344 - 結晶リスト @@ -201,31 +162,16 @@ - - 215, 529 - - - 181 - - - 1012, 529 - - - 793 - - - 1012, 529 - @@ -235,33 +181,18 @@ - - 1012, 634 - メイリオ, 9pt - - 0, 0 - - - 1012, 25 - メイリオ, 9pt - - 3, 25 - - - 738, 49 - @@ -271,18 +202,9 @@ メイリオ, 8.25pt - - 749, 26 - Ctrl+Shift+E: 状態方程式; Ctrl+Shift+F: ピークフィッティング; Ctrl+Shift+C: 回折線/結晶詳細情報; Ctrl+Shift+D: ピーク描画モードを変更 - - 4, 27 - - - 344, 298 - 横軸 @@ -290,33 +212,15 @@ - - None - - - 2, 38 - - - 120, 100 - - - 341, 261 - - - 338, 28 - メイリオ, 9pt - - 327, 22 - 横軸を最後に読み込んだプロファイルのものにそろえる @@ -325,184 +229,73 @@ 設定（線源・波長・軸モード）をその ファイルに合わせて自動的に切り替えます。 - - 4, 27 - - - 344, 285 - 色設定 + 複数プロファイル表示設定 - - 10, 148 - - - 292, 77 - 縦軸 - - 110, 44 - - - 0, 0 - - - 0, 0, 0, 0 - - - 110, 22 - リニアスケール - - 0, 22 - - - 0, 0, 0, 0 - - - 98, 22 - 対数スケール - - 128, 44 - - - 0, 0 - - - 0, 0, 0, 0 - - - 74, 22 - カウント - - 0, 22 - - - 0, 0, 0, 0 - - - 128, 22 - カウント/秒 (CPS) メイリオ, 9pt - - 146, 8 - - - 185, 133 - 単/複数プロファイル設定 - - GrowAndShrink - Arial, 9pt - - 25, 71 - - - 3, 4, 3, 4 - - - 1, 1, 1, 1 - - - 66, 24 - - - 91, 71 - - - 13, 25 - - - 158, 22 - 複数プロファイルを表示 - - 25, 101 - - - 111, 22 - 色を自動で変更 - - 170, 22 - 単一プロファイルのみ表示 - - True - - - 104, 75 - - - 56, 18 - カウント - - True - - - 8, 53 - - - 116, 18 - プロファイル間の差 @@ -512,12 +305,6 @@ メイリオ, 9pt - - 10, 46 - - - 113, 95 - 色設定 @@ -542,168 +329,69 @@ 背景色 - - 12, 25 - - - 123, 22 - エラーバーを表示 メイリオ, 9pt - - 12, 5 - - - 111, 22 - 目盛り線を表示 - - 313, 222 - - - 63, 51 - - - 76, 25 - - - 7, 26 - - - 12, 53 - - - 63, 25 - - - 76, 25 - - - 155, 10 - - - 164, 39 - - - 164, 68 - - - 219, 7 - - - 219, 65 - - - 219, 36 - - - 0, 93 - - - 312, 124 - - - 793, 22 - - - 103, 0 - - - 68, 22 - - - 299, 0 - - - 68, 22 - - - 68, 22 - - - 219, 0 - - - 68, 22 - - - 489, 0 - - - 96, 20 - - - 370, 0 - - - 113, 20 - 2θ: - - 287, 2 - - - 91, 2 - @@ -713,102 +401,48 @@ メイリオ, 10pt - - 181, 2 - - - 38, 20 - 強度 - - 693, 0 - - - 97, 14 - - - 591, 0 - - - 96, 22 - - - 3, 43 - - - 209, 113 - プロファイルのリストを表示します。 チェックされたプロファイルのみが表示されます。 複数のプロファイルを読み込むにはメニューの｢Multi Profile」モードをONにします。 プロファイルの詳しい情報は下の「Profile Parameter」で設定します。 - - True - メイリオ, 9pt - - 3, 156 - - - 209, 22 - プロファイル情報 選択中プロファイルの詳細設定ウィンドウを開きます。 - - True - - - False - メイリオ, 9pt - - 209, 22 - すべてチェック/解除 - - 209, 298 - Crystal のリストを表示します。 チェックされた結晶の回折線が表示されます。 結晶の詳しい情報は下の「Crystal Parameter」で設定します。 - - True - メイリオ, 9pt - - 3, 319 - - - 209, 22 - 回折線/結晶情報 (C) @@ -818,39 +452,6 @@ メイリオ, 10pt - - - iVBORw0KGgoAAAANSUhEUgAAACAAAAAgCAYAAABzenr0AAAAAXNSR0IArs4c6QAAAARnQU1BAACxjwv8 - YQUAAAAJcEhZcwAADsMAAA7DAcdvqGQAAAV3SURBVFhH1Zd9TFVlHMd/55zLvXAuOfVmWCJpYM1NJVv+ - oS3mS5ia9rK5KSbqkLE2rvGuyXQsTNlyrOxlq+n4AyVU3qwgxCIlEBQVkVij8AVNE0oLaSgi8WnnwZwI - VhfMrc92/7j3nuf7+57f832e5xyR/zMbRbjzt/tC5/XrHBChRdOoFaG9tZW6zExKFy/mQm3twExdrK/n - xEcfcbWtja6uLvJcLkpFqHzrrT6Cp0pLOSMCK1dy1uEkY8YMvhfhN5uNShGuX7vWZ8zfsn3KFOpEuKhp - FIvwdVQULSJ0BgZS1U+bLYN7RTivaSzUXsCtPcpvDgfdYWGcEuHnhoY+Y/6WL0RoNQyIimKNYyor9Cf4 - SdPoDAigoh8DFpaJrW+8h+mdQqDPSspEaBQh39ubX06eVF28c8xdyVuwQM2lVXSsvgTTEctmcfKpCO+E - xdFUVUVjSUkfweLiOkwzFW/v9TzgWMs4xzIeMlbwg9XFuxi/K1awqksrMc31+PiswzTTMM0U/LRoTukO - mg2DfJerl2hj40VlYPjweExzAz7eb7JH/OlesoRfdN0zA39hGRgxwo1pblafRbKA6w8/TPczz1B+211V - 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プロファイル 情報 (P) @@ -896,35 +469,9 @@ プロファイルの詳細設定ウィンドウを開閉します。 - - 6, 49 - メイリオ, 10pt - - - iVBORw0KGgoAAAANSUhEUgAAACAAAAAgCAYAAABzenr0AAAAAXNSR0IArs4c6QAAAARnQU1BAACxjwv8 - YQUAAAAJcEhZcwAADsMAAA7DAcdvqGQAAANHSURBVFhH7ZfvS1NRGMf7Q4IYI5QhGYPQbd4zKpCccAch - UxPSyDcVSEUQYU4QAimkyETNwMgfhVNp+kKpnIkvRC8EIsgNlQKbkCaiWIRB3zjP3bneH1v4c2/qgS/c - cbfz+ZznnHu4O3JkH4WNDWBqimK9l5YieG4uxXovLfVvC6CpSYfr6ehInwhtwPx8k4D1O4dSZ04/QV8/ - CGZcAoyMHK7A1hbgDr9ARuwjJNagR/EGseFhYKzBFDn4HNV3pzExsQ7+W+t4uyqJ3UJO5UMcBSiO+Bo8 - xc9IIMTqcEO6bRNgfmNa9y7A4b5ADRzxb3BFJwjKu8BF3OFB+myDJ5Kf30XwPQmcK6gFh/M41UUCHtv4 - rs+cw8W1FaxFA+9ZQGID4HFFPxNc8g8gq2tOm3ntPCS/QpGDk5CDPYZZd2twkf0I+AJDBMzqnCMZLuGu - XYCnZJrgroHlRGd+IXN0FcyvmOGGWMdPWfRoxeMaMCHhiG9SJzSJSYI74j+RMbqqdyK7ZRFOddMGNgrw - ca08W4kTTggIiePKMpzqGiT/OE4++ESzFnAR3g0rmCfAGoGqKqCiIrkAv6EfKIWFNgGRnMoxSOwdsrqW - KEY4l+JdscLDeXdsY9tOzmQCF8v7bQIi7vA8wQTcV/iBOnLqpgpfoB2u6Cwc8XWcbY6ZgCkFjCWW4ML5 - EYIVsB5clx6bEmLDtN6iE1yGb0itE2MEzwu0IzO2gOzoDGLeUg1aVqa/wKR8iRGbsK1tVp9xzHvJZN7p - 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new file mode 100644 index 0000000..356d5e9 --- /dev/null +++ b/PDIndexer/FormMain.ko.resx @@ -0,0 +1,1170 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 계산 시간: + + + Ctrl+Shift+E: 상태 방정식; Ctrl+Shift+F: 피팅 매개변수; Ctrl+Shift+C: 결정 매개변수; Ctrl+Shift+D: 피크 모드 변경 + + + 프로파일을 읽은 후 가로축 변경 + + + 프로파일을 불러올 때 가로축 설정(선원, +파장, 축 모드)을 불러온 파일에 맞게 +자동으로 전환합니다. + + + 가로축 + + + 선형 + + + 강도를 세로축 선형 스케일로 표시합니다. + + + 로그 + + + 강도를 세로축 로그 스케일로 +표시합니다(약한 피크를 강조합니다). + + + 원시 카운트 + + + 원시 적분 카운트를 표시합니다(스텝 폭으로 나누지 않음). + + + 스텝당 카운트 (CPS) + + + 스텝당 정규화된 카운트를 표시합니다(CPS = 카운트 / 스텝 폭). + + + 세로축 + + + 세로축(강도) 표시 모드를 선택합니다. + + + 다중 프로파일 + + + 색 자동 변경 + + + 다중 프로파일 모드에서 새로 추가되는 각 +프로파일에 임의의 색을 할당합니다. + + + 단일 프로파일 + + + 카운트 + + + 프로파일별 강도 증가량 + + + 단일/다중 프로파일 + + + 눈금(축 눈금) 레이블의 색입니다. + + + 눈금(축 눈금) 레이블의 색입니다. + + + 눈금 / 격자선의 색입니다. + + + 눈금 / 격자선의 색입니다. + + + 프로파일 뷰어의 배경색입니다. + + + 프로파일 뷰어의 배경색입니다. + + + 눈금 문자 + + + 눈금(축 눈금) 레이블의 색입니다. + + + 눈금선 + + + 눈금 / 격자선의 색입니다. + + + 배경색 + + + 프로파일 뷰어의 배경색입니다. + + + 색 + + + 오차 막대 + + + 프로파일에 오차 값이 포함된 경우 +데이터 점에 오차 막대를 표시합니다. + + + 눈금선 + + + 프로파일 뷰어에 격자(눈금)선을 표시합니다. + + + 외관 && 단일/다중 프로파일 + + + 최소 강도 + + + 최대 강도 + + + 펼친 이미지 표시 + + + 그라데이션 + + + 스케일 1 + + + 스케일 2 + + + 양화 필름 + + + 음화 필름 + + + 회색조 + + + 한난 색조 + + + 로그 배율 + + + 선형 배율 + + + 펼친 이미지 + + + 메인 프로파일 뷰어 + 왼쪽 버튼 드래그: 체크 & 선택된 결정의 회절 피크 위치 이동 + 오른쪽 버튼 클릭: 축소 + 오른쪽 버튼 드래그: 확대 + 가운데 버튼 드래그: 평행 이동 + + + 표시되는 가로축 범위(2theta / d / 에너지 등)의 +상한값입니다. 오른쪽 클릭 메뉴에서 +축의 한계값을 설정할 수 있습니다. + + + 표시되는 강도(세로) 축의 상한값입니다. + + + 표시되는 가로축 범위의 하한값입니다. +오른쪽 클릭 메뉴에서 축의 한계값을 설정할 수 있습니다. + + + 표시되는 강도(세로) 축의 하한값입니다. + + + 강도 + + + 프로파일 목록. + 체크된 프로파일이 메인 프로파일 뷰어에 표시됩니다. + 여러 프로파일을 표시하려면 "Appearance & Single/Multi Profiles"에서 "Multiple Profiles" 라디오 버튼을 체크하십시오 + + + 프로파일 파라미터 + + + 선택한 프로파일의 상세 설정을 위해 +프로파일 파라미터 창을 엽니다. + + + 모두 체크/해제 + + + 모든 프로파일을 한 번에 체크 또는 해제합니다(전체 표시 / 숨김). + + + 프로파일 + + + 결정 목록. + 체크된 결정의 회절 피크가 메인 프로파일 뷰어에 표시됩니다. + 오른쪽 더블 클릭으로 깜박임 모드를 켜고 끕니다. + 상세한 결정 정보는 "Crystal Parameter"에서 확인할 수 있습니다. + + + 결정 파라미터 (C) + + + 선택한 결정의 상세 설정을 위해 +결정 파라미터 창을 엽니다. + + + 결정 + + + 결정 + 파라미터 (C) + + + 결정 파라미터 창을 토글합니다. + + + 프로파일 + 파라미터 (P) + + + 프로파일 파라미터 창을 토글합니다. + + + 상태 + 방정식 (E) + + + 표준 물질의 단위 격자 부피로부터 압력을 추정하기 위해 +상태 방정식 창을 토글합니다. + + + 회절 피크 + 피팅 (F) + + + 회절 피크(위치, 반치전폭, 강도)를 피팅하기 위해 +피크 피팅 창을 토글합니다. + + + 피크 위치로부터 격자 상수를 검색하기 위해 +Cell Finder 창을 토글합니다. + + + 연속 분석 + + + 파일 시리즈의 일괄 처리를 위해 +연속 분석 창을 토글합니다. + + + 회절 강도로부터 원자 위치를 검색하기 위해 +Atomic Position Finder 창을 토글합니다. + + + LPO 분석 + + + LPO(격자 선호 배향) +해석 창을 열거나 닫습니다. + + + 프로파일 읽기 + + + 회절 프로파일 파일을 새 리스트로 열어 읽습니다. + + + 프로파일 저장 + + + 로드된 모든 프로파일을 .pdi2 파일로 저장합니다. + + + CSV(쉼표로 구분된 값) 파일로 + + + 프로파일을 쉼표로 구분된(CSV) 파일로 내보냅니다. + + + TSV(탭으로 구분된 값) 파일로 + + + 프로파일을 탭으로 구분된(TSV) 파일로 내보냅니다. + + + GSAS 파일로 + + + 프로파일을 GSAS(리트벨트) 데이터 파일로 내보냅니다. + + + 선택한 프로파일 내보내기 + + + 선택한 프로파일을 텍스트 또는 GSAS 파일로 내보냅니다. + + + 결정 불러오기 (새 리스트로) + + + XML 파일에서 결정을 새 리스트로 불러옵니다. + + + 결정 불러오기 (현재 리스트에 추가) + + + XML 파일에서 결정을 불러와 +현재 리스트에 추가합니다. + + + 결정 저장 + + + 현재 결정 리스트를 파일로 저장합니다. + + + CIF, AMC 가져오기... + + + CIF 또는 AMC 파일에서 결정 구조를 가져옵니다. + + + 선택한 결정을 CIF로 내보내기 + + + 선택한 결정을 CIF 파일로 내보냅니다. + + + 결정을 초기 상태로 되돌리기 + + + 결정 리스트를 초기(기본) 상태로 되돌립니다. + + + 페이지 설정 + + + 인쇄용 페이지 설정 대화상자를 엽니다. + + + 인쇄 미리보기 + + + 프로파일 뷰어의 인쇄 미리보기를 표시합니다. + + + 인쇄 + + + 프로파일 뷰어를 인쇄합니다. + + + 비트맵 데이터로 + + + 뷰어를 비트맵으로 클립보드에 복사합니다. + + + 메타파일 데이터로 + + + 뷰어를 메타파일(벡터)로 클립보드에 복사합니다. + + + 클립보드에 복사 + + + 메타파일로 저장 + + + 뷰어를 EMF 메타파일로 저장합니다. + + + 닫기 + + + PDIndexer를 종료합니다. + + + 파일 + + + 툴팁 + + + 메인 창의 툴팁을 켜거나 끕니다. + + + 클립보드 감시 + + + 클립보드를 감시하여 다른 앱(예: IPAnalyzer)에서 +복사한 프로파일/결정을 자동으로 읽어옵니다. + + + 감시할 디렉터리 설정 + + + 새 프로파일 파일을 감시할 폴더를 선택합니다. + + + 감시 중인 폴더 경로입니다(편집 가능). + + + 파일 감시 + + + 폴더를 감시하여 새로 생성된 +.pdi 프로파일 파일을 자동으로 읽습니다. + + + 레지스트리 지우기 (체크 후 재시작) + + + 체크하면 종료 시 레지스트리에 저장된 +모든 설정을 지웁니다 (재시작으로 초기화). + + + 닫을 때 결정 목록 저장 + + + 체크하면 종료 시 결정 목록을 자동으로 +저장하고 시작 시 다시 읽습니다. + + + 옵션 + + + 편집기 + + + 매크로 편집기 창을 엽니다. + + + 매크로 + + + PDIndexer 정보 + + + 버전 및 작성자 정보를 표시합니다. + + + 프로그램 업데이트 + + + 온라인에서 최신 버전을 확인하고 다운로드/설치합니다. + + + 힌트 + + + 사용 힌트를 표시합니다. + + + 도움말 (web) + + + PDIndexer 설명서(PDF)를 엽니다. + + + 도움말 + + + English (재시작 필요) + + + UI 언어를 영어로 전환합니다 (재시작 필요). + + + Japanese (재시작 필요) + + + UI 언어를 일본어로 전환합니다 (재시작 필요). + + + 언어 + + + 결정 + + + 체크 + + + 체크 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 결정 + + + 피크 색 + + + 피크 색 + + + 결정 + + + 피크 색 + + + 결정 + + + 피크 색 + + + 결정 + + + 결정 + + + 피크 색 + + + 프로파일 + + + 피크 색 + + + 색 + + + 색 + + + 프로파일 + + + 피크 색 + + + 결정 + + + 색 + + + 프로파일 + + 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PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Tempo de cálculo: + + + Ctrl+Shift+E: Equação de estado; Ctrl+Shift+F: Parâmetro de ajuste; Ctrl+Shift+C: Parâmetro do cristal; Ctrl+Shift+D: alterar modo de pico + + + Após ler o perfil, alterar o eixo horizontal + + + Ao carregar um perfil, alternar automaticamente +as configurações do eixo horizontal (fonte de radiação, +comprimento de onda, modo de eixo) conforme o arquivo carregado. + + + Eixo horizontal + + + Linear + + + Plotar a intensidade em escala vertical linear. + + + Logarítmico + + + Plotar a intensidade em escala vertical +logarítmica (realça picos fracos). + + + Contagens brutas + + + Mostrar contagens integradas brutas (sem divisão pela largura do passo). + + + Contagens por passo (CPS) + + + Mostrar contagens normalizadas por passo (CPS = contagens / largura do passo). + + + Eixo vertical + + + Escolher o modo de exibição do eixo vertical (intensidade). + + + Múltiplos perfis + + + Alterar cor automaticamente + + + No modo de múltiplos perfis, atribuir uma cor +aleatória a cada perfil recém-adicionado. + + + Perfil único + + + contagens + + + Incremento de intensidade por perfil + + + Perfil único/múltiplo + + + Cor dos rótulos da escala (marcas do eixo). + + + Cor dos rótulos da escala (marcas do eixo). + + + Cor das linhas de escala / grade. + + + Cor das linhas de escala / grade. + + + Cor de fundo do visualizador de perfis. + + + Cor de fundo do visualizador de perfis. + + + Texto da escala + + + Cor dos rótulos da escala (marcas do eixo). + + + Linha da escala + + + Cor das linhas de escala / grade. + + + Cor de fundo + + + Cor de fundo do visualizador de perfis. + + + Cor + + + Barra de erro + + + Mostrar barras de erro nos pontos de dados quando +o perfil contém valores de erro. + + + Linha da escala + + + Mostrar linhas de grade (escala) no visualizador de perfis. + + + Aparência && Perfil único/múltiplo + + + Int. mín. + + + Int. máx. + + + Mostrar imagem desenrolada + + + Gradiente + + + Escala 1 + + + Escala 2 + + + Filme positivo + + + Filme negativo + + + Escala de cinzas + + + Escala frio-quente + + + Escala log + + + Escala linear + + + Imagem desenrolada + + + Visualizador principal de perfis + Arrastar botão esquerdo: mover a posição de um pico de difração de um cristal marcado & selecionado + Clique botão direito: Reduzir + Arrastar botão direito: Ampliar + Arrastar botão central: Translação + + + Limite superior do intervalo exibido do eixo horizontal +(2theta / d / energia, etc.). Defina o limite do +eixo pelo menu de clique com o botão direito. + + + Limite superior do eixo de intensidade (vertical) exibido. + + + Limite inferior do intervalo exibido do eixo horizontal. +Defina o limite do eixo pelo menu de clique com o botão direito. + + + Limite inferior do eixo de intensidade (vertical) exibido. + + + Intensidade + + + Lista de perfis. + Os perfis marcados ficam visíveis no visualizador principal de perfis. + Para exibir vários perfis, ative o botão de opção "Multiple Profiles" em "Appearance & Single/Multi Profiles" + + + Parâmetro de perfil + + + Abre a janela Parâmetro de perfil para +configurações detalhadas do perfil selecionado. + + + Marcar/Desmarcar todos + + + Marca ou desmarca todos os perfis de uma vez (exibir / ocultar todos). + + + Perfil + + + Lista de cristais. + Os picos de difração dos cristais marcados ficam visíveis no visualizador principal de perfis. + Duplo clique com o botão direito ativa/desativa o modo intermitente. + Informações detalhadas do cristal podem ser verificadas em "Crystal Parameter". + + + Parâmetro de cristal (C) + + + Abre a janela Parâmetro de cristal para +configurações detalhadas do cristal selecionado. + + + Cristais + + + Parâmetro + de cristal (C) + + + Alterna a janela Parâmetro de cristal. + + + Parâmetro + de perfil (P) + + + Alterna a janela Parâmetro de perfil. + + + Equação de + estado (E) + + + Alterna a janela Equação de estado para estimar +a pressão a partir do volume da célula de uma substância padrão. + + + Ajuste de picos + de difração (F) + + + Alterna a janela Ajuste de picos para ajustar +picos de difração (posição, FWHM, intensidade). + + + Alterna a janela Cell Finder para pesquisar +constantes de rede a partir das posições dos picos. + + + Análise sequencial + + + Alterna a janela Análise sequencial +para processamento em lote de uma série de arquivos. + + + Alterna a janela Atomic Position Finder para pesquisar +posições atômicas a partir das intensidades de difração. + + + Análise LPO + + + Abrir/fechar a janela de análise de LPO (orientação +preferencial de rede). + + + Ler perfil(is) + + + Abrir e ler arquivo(s) de perfil de difração como uma nova lista. + + + Salvar perfil(is) + + + Salvar todos os perfis carregados em um arquivo .pdi2. + + + como arquivo CSV (valores separados por vírgula) + + + Exportar o(s) perfil(is) como arquivo separado por vírgula (CSV). + + + como arquivo TSV (valores separados por tabulação) + + + Exportar o(s) perfil(is) como arquivo separado por tabulação (TSV). + + + como arquivo GSAS + + + Exportar o(s) perfil(is) como arquivo de dados GSAS (Rietveld). + + + Exportar o(s) perfil(is) selecionado(s) + + + Exportar o(s) perfil(is) selecionado(s) para um arquivo de texto ou GSAS. + + + Carregar cristais (como nova lista) + + + Carregar cristais de um arquivo XML como uma nova lista. + + + Carregar cristais (e adicionar à lista atual) + + + Carregar cristais de um arquivo XML +e adicioná-los à lista atual. + + + Salvar cristais + + + Salvar a lista de cristais atual em um arquivo. + + + Importar CIF, AMC... + + + Importar uma estrutura cristalina de um arquivo CIF ou AMC. + + + Exportar o cristal selecionado para CIF + + + Exportar o cristal selecionado como arquivo CIF. + + + Reverter cristais ao estado inicial + + + Reverter a lista de cristais ao estado inicial (padrão). + + + Configurar página + + + Abrir a caixa de diálogo de configuração de página para impressão. + + + Visualizar impressão + + + Mostrar uma visualização de impressão do visualizador de perfil. + + + Imprimir + + + Imprimir o visualizador de perfil. + + + como dados Bitmap + + + Copiar o visualizador para a área de transferência como bitmap. + + + como dados Metafile + + + Copiar o visualizador para a área de transferência como metafile (vetorial). + + + Copiar para a área de transferência + + + Salvar como Metafile + + + Salvar o visualizador como metafile EMF. + + + Fechar + + + Fechar o PDIndexer. + + + Arquivo + + + Dica de ferramenta + + + Ativar ou desativar as dicas de ferramenta na janela principal. + + + Monitorar área de transferência + + + Monitorar a área de transferência e ler automaticamente perfis/cristais +copiados de outros aplicativos (por exemplo, IPAnalyzer). + + + Definir diretório a monitorar + + + Escolher a pasta a monitorar por novos arquivos de perfil. + + + Caminho da pasta monitorada (editável). + + + Monitorar arquivo + + + Monitorar uma pasta e ler automaticamente +os arquivos de perfil .pdi recém-criados. + + + Limpar Registro (marcar e reiniciar) + + + Quando marcado, limpar todas as configurações salvas +do registro ao sair (reiniciar para redefinir). + + + Salvar a lista de cristais ao fechar + + + Quando marcado, salvar automaticamente a lista de +cristais ao sair e recarregá-la na inicialização. + + + Opções + + + Abrir a janela do editor de macros. + + + Sobre + + + Exibir informações de versão e do autor. + + + Atualizações do Programa + + + Procurar uma versão mais recente online e baixá-la/instalá-la. + + + Dica + + + Exibir dicas de uso. + + + Ajuda (web) + + + Abrir o manual do PDIndexer (PDF). + + + Ajuda + + + Inglês (requer reinício) + + + Alternar o idioma da interface para inglês (requer reinício). + + + Japonês (requer reinício) + + + Alternar o idioma da interface para japonês (requer reinício). + + + Idioma + + + Cristal + + + Marcar + + + Marcar + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cristal + + + Cor do pico + + + Cor do pico + + + Cristal + + + Cor do pico + + + Cristal + + + Cor do pico + + + Cristal + + + Cristal + + + Cor do pico + + + Perfil + + + Cor do pico + + + Cor + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor do pico + + + Cristal + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + + Cor + + + Perfil + + + Cor do pico + + + Cristal + + diff --git a/PDIndexer/FormMain.resx b/PDIndexer/FormMain.resx index 3419419..49973b5 100644 --- a/PDIndexer/FormMain.resx +++ b/PDIndexer/FormMain.resx @@ -350,7 +350,7 @@ wavelength, axis mode) to match the loaded file. 3, 3, 3, 3 - 348, 305 + 468, 305 0 @@ -1169,7 +1169,7 @@ the profile contains error values. 3, 3, 3, 3 - 348, 305 + 468, 305 1 @@ -1196,7 +1196,7 @@ the profile contains error values. 2, 31 - 356, 335 + 478, 335 5 @@ -1629,7 +1629,7 @@ the profile contains error values. 91, 20 - 378, 31 + 488, 31 No diff --git a/PDIndexer/FormMain.ru.resx b/PDIndexer/FormMain.ru.resx new file mode 100644 index 0000000..effcaf6 --- /dev/null +++ b/PDIndexer/FormMain.ru.resx @@ -0,0 +1,1180 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Время расчёта: + + + Ctrl+Shift+E: уравнение состояния; Ctrl+Shift+F: параметры подгонки; Ctrl+Shift+C: параметры кристалла; Ctrl+Shift+D: изменить режим отображения пиков + + + После загрузки профиля изменять горизонтальную ось + + + При загрузке профиля автоматически переключать +настройки горизонтальной оси (источник излучения, +длину волны, режим оси) в соответствии с файлом. + + + Горизонтальная ось + + + Линейная + + + Отображать интенсивность по линейной вертикальной шкале. + + + Логарифмическая + + + Отображать интенсивность по логарифмической +вертикальной шкале (выделяет слабые рефлексы). + + + Исходные отсчёты + + + Показывать исходные интегральные отсчёты (без деления на ширину шага). + + + Отсчёты на шаг (CPS) + + + Показывать отсчёты, нормированные на шаг (CPS = отсчёты +/ ширина шага). + + + Вертикальная ось + + + Выбрать режим отображения вертикальной оси (интенсивности). + + + Несколько профилей + + + Автоматически менять цвет + + + В режиме нескольких профилей назначать случайный +цвет каждому вновь добавленному профилю. + + + Один профиль + + + отсчёты + + + Прирост интенсивности на профиль + + + Один/несколько профилей + + + Цвет подписей шкалы (делений оси). + + + Цвет подписей шкалы (делений оси). + + + Цвет линий шкалы / сетки. + + + Цвет линий шкалы / сетки. + + + Цвет фона области просмотра профиля. + + + Цвет фона области просмотра профиля. + + + Текст шкалы + + + Цвет подписей шкалы (делений оси). + + + Линия шкалы + + + Цвет линий шкалы / сетки. + + + Цвет фона + + + Цвет фона области просмотра профиля. + + + Цвет + + + Планки погрешностей + + + Показывать планки погрешностей на точках данных, +когда профиль содержит значения погрешностей. + + + Линия шкалы + + + Показывать линии сетки (шкалы) в области просмотра профиля. + + + Оформление && один/несколько профилей + + + Мин.инт. + + + Макс.инт. + + + Показать развёрнутое изображение + + + Градиент + + + Шкала 1 + + + Шкала 2 + + + Позитивная плёнка + + + Негативная плёнка + + + Оттенки серого + + + Шкала холодный-тёплый + + + Логарифмическая шкала + + + Линейная шкала + + + Развёрнутое изображение + + + Главное окно просмотра профиля + Перетаскивание левой кнопкой: перемещение положения дифракционного пика отмеченного и выбранного кристалла + Щелчок правой кнопкой: уменьшение + Перетаскивание правой кнопкой: масштабирование + Перетаскивание средней кнопкой: перемещение + + + Верхняя граница отображаемого диапазона горизонтальной +оси (2theta / d / энергия и т.д.). Задайте предел +оси через контекстное меню. + + + Верхняя граница отображаемой оси интенсивности (вертикальной). + + + Нижняя граница отображаемого диапазона горизонтальной +оси. Задайте предел оси через контекстное меню. + + + Нижняя граница отображаемой оси интенсивности (вертикальной). + + + Интенсивность + + + Инт.: + + + Список профилей. + Отмеченные профили отображаются в главном окне просмотра профиля. + Чтобы отобразить несколько профилей, установите переключатель "Multiple Profiles" в "Appearance & Single/Multi Profiles" + + + Параметры профиля + + + Открыть окно параметров профиля для +детальной настройки выбранного профиля. + + + Отметить/снять все + + + Отметить или снять все профили сразу (показать / скрыть все). + + + Профиль + + + Список кристаллов. + Дифракционные пики отмеченных кристаллов отображаются в главном окне просмотра профиля. + Двойной щелчок правой кнопкой включает/выключает режим мигания. + Подробную информацию о кристалле можно посмотреть через "Crystal Parameter". + + + Параметры кристалла (C) + + + Открыть окно параметров кристалла для +детальной настройки выбранного кристалла. + + + Кристаллы + + + Параметры + кристалла (C) + + + Переключить окно параметров кристалла. + + + Параметры + профиля (P) + + + Переключить окно параметров профиля. + + + Уравнение + состояния (E) + + + Переключить окно уравнения состояния для оценки +давления по объёму ячейки эталонного материала. + + + Аппроксимация + пиков (F) + + + Переключить окно аппроксимации пиков для подгонки +дифракционных пиков (положение, FWHM, интенсивность). + + + Поиск ячейки + + + Переключить окно поиска ячейки для поиска +параметров решётки по положениям пиков. + + + Последовательный анализ + + + Переключить окно последовательного анализа +для пакетной обработки серии файлов. + + + Поиск атомных позиций + + + Переключить окно поиска атомных позиций для поиска +атомных позиций по дифракционным интенсивностям. + + + LPO-анализ + + + Открыть/закрыть окно анализа LPO (преимущественная +ориентация решётки). + + + Прочитать профиль(и) + + + Открыть и прочитать файл(ы) дифракционных профилей как новый список. + + + Сохранить профиль(и) + + + Сохранить все загруженные профили в файл .pdi2. + + + как файл CSV (значения, разделённые запятыми) + + + Экспортировать профиль(и) в файл с разделителями-запятыми (CSV). + + + как файл TSV (значения, разделённые табуляцией) + + + Экспортировать профиль(и) в файл с разделителями-табуляцией (TSV). + + + как файл GSAS + + + Экспортировать профиль(и) в файл данных GSAS (Ритвельд). + + + Экспортировать выбранный(е) профиль(и) + + + Экспортировать выбранный(е) профиль(и) в текстовый файл или файл GSAS. + + + Загрузить кристаллы (как новый список) + + + Загрузить кристаллы из XML-файла как новый список. + + + Загрузить кристаллы (и добавить к текущему списку) + + + Загрузить кристаллы из XML-файла +и добавить их к текущему списку. + + + Сохранить кристаллы + + + Сохранить текущий список кристаллов в файл. + + + Импорт CIF, AMC... + + + Импортировать кристаллическую структуру из файла CIF или AMC. + + + Экспортировать выбранный кристалл в CIF + + + Экспортировать выбранный кристалл как файл CIF. + + + Вернуть кристаллы в исходное состояние + + + Вернуть список кристаллов в исходное (по умолчанию) состояние. + + + Параметры страницы + + + Открыть диалог параметров страницы для печати. + + + Предварительный просмотр + + + Показать предварительный просмотр печати окна профилей. + + + Печать + + + Распечатать окно профилей. + + + как данные Bitmap + + + Скопировать содержимое окна в буфер обмена как растровое изображение. + + + как данные Metafile + + + Скопировать содержимое окна в буфер обмена как метафайл (вектор). + + + Копировать в буфер обмена + + + Сохранить как Metafile + + + Сохранить содержимое окна как метафайл EMF. + + + Закрыть + + + Закрыть PDIndexer. + + + Файл + + + Подсказка + + + Включить или отключить подсказки в главном окне. + + + Следить за буфером обмена + + + Следить за буфером обмена и автоматически считывать профили/кристаллы, +скопированные из других приложений (например, IPAnalyzer). + + + Задать отслеживаемый каталог + + + Выбрать папку для отслеживания новых файлов профилей. + + + Путь к отслеживаемой папке (редактируемый). + + + Следить за файлом + + + Отслеживать папку и автоматически считывать +вновь созданные файлы профилей .pdi. + + + Очистить реестр (отметьте и перезапустите) + + + При установке флажка очищать все сохранённые +настройки из реестра при выходе (перезапуск для сброса). + + + Сохранять список кристаллов при закрытии + + + При установке флажка автоматически сохранять список +кристаллов при выходе и загружать его при запуске. + + + Параметры + + + Редактор + + + Открыть окно редактора макросов. + + + Макрос + + + О программе + + + Показать сведения о версии и авторе. + + + Проверить обновления + + + Проверить наличие новой версии онлайн и загрузить/установить её. + + + Подсказка + + + Показать подсказки по использованию. + + + Справка (веб) + + + Открыть руководство PDIndexer (PDF). + + + Справка + + + Английский (требуется перезапуск) + + + Переключить язык интерфейса на английский (требуется перезапуск). + + + Японский (требуется перезапуск) + + + Переключить язык интерфейса на японский (требуется перезапуск). + + + Язык + + + Кристалл + + + Отметка + + + Отметка + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Кристалл + + + Цвет пика + + + Цвет пика + + + Кристалл + + + Цвет пика + + + Кристалл + + + Цвет пика + + + Кристалл + + + Кристалл + + + Цвет пика + + + Профиль + + + Цвет пика + + + Цвет + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет рефлекса + + + Кристалл + + + Цвет рефлекса + + + Кристалл + + + Цвет + + + Профиль + + + Цвет + + + Профиль + + + Цвет рефлекса + + + Кристалл + + + Цвет + + + Профиль + + + Цвет рефлекса + + + Кристалл + + + Цвет + + + Профиль + + + Цвет рефлекса + + + Кристалл + + + Цвет + + + Профиль + + + Цвет рефлекса + + + Кристалл + + + Цвет + + + Профиль + + + Цвет рефлекса + + + Кристалл + + + Цвет + + + Профиль + + + Цвет рефлекса + + + Кристалл + + + Цвет + + + Профиль + + + Цвет рефлекса + + + Кристалл + + + Цвет + + + Профиль + + + Цвет рефлекса + + + Кристалл + + + Цвет + + + Профиль + + + Цвет рефлекса + + + Кристалл + + + Цвет + + + Профиль + + + Цвет рефлекса + + + Кристалл + + + Цвет + + + Профиль + + + Цвет рефлекса + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + + Цвет + + + Профиль + + + Цвет пика + + + Кристалл + + diff --git a/PDIndexer/FormMain.zh-Hans.resx b/PDIndexer/FormMain.zh-Hans.resx new file mode 100644 index 0000000..979337c --- /dev/null +++ b/PDIndexer/FormMain.zh-Hans.resx @@ -0,0 +1,1185 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 计算时间: + + + Ctrl+Shift+E: 状态方程; Ctrl+Shift+F: 拟合参数; Ctrl+Shift+C: 晶体参数; Ctrl+Shift+D: 切换峰显示模式 + + + 读取谱图后调整横轴 + + + 读取谱图时，自动将横轴设置（线源、 +波长、轴模式）切换为与所读取文件 +一致。 + + + 横轴 + + + 线性 + + + 以线性纵轴比例显示强度。 + + + 对数 + + + 以对数纵轴比例显示强度 +（突出微弱衍射峰）。 + + + 原始计数 + + + 显示原始积分计数（不除以步宽）。 + + + 每步计数 (CPS) + + + 显示按步归一化的计数（CPS = 计数 / 步宽）。 + + + 纵轴 + + + 选择纵轴（强度轴）的显示模式。 + + + 多谱图 + + + 自动更改颜色 + + + 在多谱图模式下，为每个新添加的 +谱图分配随机颜色。 + + + 单谱图 + + + 计数 + + + 各谱图间的强度增量 + + + 单/多谱图 + + + 坐标轴刻度标签的颜色。 + + + 坐标轴刻度标签的颜色。 + + + 刻度线/网格线的颜色。 + + + 刻度线/网格线的颜色。 + + + 谱图查看器的背景颜色。 + + + 谱图查看器的背景颜色。 + + + 刻度文字 + + + 坐标轴刻度标签的颜色。 + + + 刻度线 + + + 刻度线/网格线的颜色。 + + + 背景色 + + + 谱图查看器的背景颜色。 + + + 颜色 + + + 误差棒 + + + 当谱图含有误差值时，在数据点上 +显示误差棒。 + + + 刻度线 + + + 在谱图查看器上显示网格（刻度）线。 + + + 外观 && 单/多谱图 + + + 最小强度 + + + 最大强度 + + + 显示展开图像 + + + 渐变 + + + 比例 1 + + + 比例 2 + + + 正片 + + + 负片 + + + 灰度 + + + 冷暖色阶 + + + 对数刻度 + + + 线性刻度 + + + 展开图像 + + + 主谱图查看器 + 左键拖动：移动已勾选并选中晶体的衍射峰位置 + 右键单击：缩小 + 右键拖动：放大 + 中键拖动：平移 + + + 显示的横轴范围上限 +（2theta / d / 能量等）。可通过 +右键菜单设置轴的极限值。 + + + 显示的强度（纵）轴上限。 + + + 显示的横轴范围下限。 +可通过右键菜单设置轴的极限值。 + + + 显示的强度（纵）轴下限。 + + + 强度 + + + 强度: + + + 谱图列表。 + 已勾选的谱图显示在主谱图查看器中。 + 若要显示多个谱图，请在 "Appearance & Single/Multi Profiles" 中勾选 "Multiple Profiles" 单选按钮 + + + 谱图参数 + + + 打开谱图参数窗口， +对所选谱图进行详细设置。 + + + 全选/取消全选 + + + 一次性勾选或取消勾选所有谱图（全部显示/隐藏）。 + + + 谱图 + + + 峰颜色 + + + 晶体 + + + 晶体列表。 + 已勾选晶体的衍射峰显示在主谱图查看器中。 + 右键双击可启用/禁用闪烁模式。 + 可通过 "Crystal Parameter" 查看详细晶体信息。 + + + 晶体参数 (C) + + + 打开晶体参数窗口， +对所选晶体进行详细设置。 + + + 晶体 + + + 晶体 + 参数 (C) + + + 切换晶体参数窗口。 + + + 谱图 + 参数 (P) + + + 切换谱图参数窗口。 + + + 状态 + 方程 (E) + + + 切换状态方程窗口， +根据标准物质的晶胞体积估算压力。 + + + 衍射峰 + 拟合 (F) + + + 切换峰拟合窗口， +拟合衍射峰（位置、FWHM、强度）。 + + + 晶胞查找器 + + + 切换晶胞查找器窗口， +根据峰位置搜索晶格常数。 + + + 连续分析 + + + 切换连续分析窗口， +对文件序列进行批处理。 + + + 原子位置查找器 + + + 切换原子位置查找器窗口， +根据衍射强度搜索原子位置。 + + + LPO 分析 + + + 开关 LPO（晶格择优 +取向）分析窗口。 + + + 读入谱线 + + + 打开衍射谱线文件并读入为新列表。 + + + 保存谱线 + + + 将所有已载入的谱线保存为 .pdi2 文件。 + + + 导出为 CSV（逗号分隔值）文件 + + + 将谱线导出为逗号分隔（CSV）文件。 + + + 导出为 TSV（制表符分隔值）文件 + + + 将谱线导出为制表符分隔（TSV）文件。 + + + 导出为 GSAS 文件 + + + 将谱线导出为 GSAS（Rietveld）数据文件。 + + + 导出所选谱线 + + + 将所选谱线导出为文本或 GSAS 文件。 + + + 载入晶体（作为新列表） + + + 从 XML 文件载入晶体作为新列表。 + + + 载入晶体（并添加到当前列表） + + + 从 XML 文件载入晶体 +并添加到当前列表。 + + + 保存晶体 + + + 将当前晶体列表保存到文件。 + + + 导入 CIF、AMC... + + + 从 CIF 或 AMC 文件导入晶体结构。 + + + 将所选晶体导出为 CIF + + + 将所选晶体导出为 CIF 文件。 + + + 将晶体恢复到初始状态 + + + 将晶体列表恢复到初始（默认）状态。 + + + 页面设置 + + + 打开用于打印的页面设置对话框。 + + + 打印预览 + + + 显示谱线查看器的打印预览。 + + + 打印 + + + 打印谱线查看器。 + + + 复制为位图 + + + 将查看器以位图形式复制到剪贴板。 + + + 复制为图元文件 + + + 将查看器以图元文件（矢量）形式复制到剪贴板。 + + + 复制到剪贴板 + + + 保存为图元文件 + + + 将查看器保存为 EMF 图元文件。 + + + 关闭 + + + 关闭 PDIndexer。 + + + 文件 + + + 工具提示 + + + 启用或禁用主窗口上的工具提示。 + + + 监视剪贴板 + + + 监视剪贴板并自动读入从其他应用（如 IPAnalyzer） +复制的谱线／晶体。 + + + 设置监视目录 + + + 选择要监视新谱线文件的文件夹。 + + + 正在监视的文件夹路径（可编辑）。 + + + 监视文件 + + + 监视文件夹并自动读取 +新创建的 .pdi 配置文件。 + + + 清除注册表（勾选并重启） + + + 勾选后，退出时清除注册表中 +所有已保存的设置（重启以重置）。 + + + 关闭时保存晶体列表 + + + 勾选后，退出时自动保存晶体 +列表并在启动时重新加载。 + + + 选项 + + + 编辑器 + + + 打开宏编辑器窗口。 + + + 宏 + + + 关于 PDIndexer + + + 显示版本和作者信息。 + + + 检查更新 + + + 在线检查较新版本并下载/安装。 + + + 提示 + + + 显示使用提示。 + + + 帮助 (web) + + + 打开 PDIndexer 手册（PDF）。 + + + 帮助 + + + English（需重启） + + + 将界面语言切换为英语（需重启）。 + + + 日本語（需重启） + + + 将界面语言切换为日语（需重启）。 + + + 语言 + + + 晶体 + + + 勾选 + + + 勾选 + + + 晶体 + + + 晶体 + + + 晶体 + + + 晶体 + + + 晶体 + + + 晶体 + + + 晶体 + + + 晶体 + + + 晶体 + + + 晶体 + + + 晶体 + + + 晶体 + + + 晶体 + + + 晶体 + + + 晶体 + + + 晶体 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+ + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 計算時間： + + + Ctrl+Shift+E: 狀態方程; Ctrl+Shift+F: 擬合參數; Ctrl+Shift+C: 晶體參數; Ctrl+Shift+D: 變更峰模式 + + + 讀取圖譜後，變更水平軸 + + + 讀取圖譜時，自動將水平軸設定 +（輻射源、波長、軸模式）切換為 +與所讀取檔案相符的設定。 + + + 水平軸 + + + 線性 + + + 以線性垂直比例尺繪製強度。 + + + 對數 + + + 以對數垂直比例尺繪製強度 +（凸顯微弱的繞射峰）。 + + + 原始計數 + + + 顯示原始積分計數（不除以步寬）。 + + + 每步計數 (CPS) + + + 顯示每步正規化後的計數（CPS = 計數 / 步寬）。 + + + 垂直軸 + + + 選擇垂直軸（強度）的顯示模式。 + + + 多重圖譜 + + + 自動變更顏色 + + + 在多重圖譜模式中，為每個新增的 +圖譜指定隨機顏色。 + + + 單一圖譜 + + + 計數 + + + 各圖譜間的強度位移 + + + 單一/多重圖譜 + + + 刻度（軸刻度線）標籤的顏色。 + + + 刻度（軸刻度線）標籤的顏色。 + + + 刻度／格線的顏色。 + + + 刻度／格線的顏色。 + + + 圖譜檢視器的背景顏色。 + + + 圖譜檢視器的背景顏色。 + + + 刻度文字 + + + 刻度（軸刻度線）標籤的顏色。 + + + 刻度線 + + + 刻度／格線的顏色。 + + + 背景顏色 + + + 圖譜檢視器的背景顏色。 + + + 顏色 + + + 誤差棒 + + + 當圖譜含有誤差值時， +於各資料點顯示誤差棒。 + + + 刻度線 + + + 在圖譜檢視器上顯示格（刻度）線。 + + + 外觀 & 單一/多重圖譜 + + + 最小強度 + + + 最大強度 + + + 顯示展開影像 + + + 漸層 + + + 比例尺 1 + + + 比例尺 2 + + + 正片 + + + 負片 + + + 灰階 + + + 冷暖色階 + + + 對數比例 + + + 線性比例 + + + 展開影像 + + + 主剖面檢視器 + 左鍵拖曳：移動已勾選並選取結晶的繞射峰位置 + 右鍵點擊：縮小 + 右鍵拖曳：放大 + 中鍵拖曳：平移 + + + 顯示的橫軸範圍上限 +（2theta / d / energy 等）。可透過 +右鍵選單設定軸的上限值。 + + + 顯示的強度（縱軸）上限。 + + + 顯示的橫軸範圍下限。 +可透過右鍵選單設定軸的下限值。 + + + 顯示的強度（縱軸）下限。 + + + 強度 + + + 剖面清單。 + 勾選的剖面會顯示於主剖面檢視器。 + 若要顯示多個剖面，請於「Appearance & Single/Multi Profiles」中勾選「Multiple Profiles」選項按鈕 + + + 剖面參數 + + + 開啟剖面參數視窗以進行 +所選剖面的詳細設定。 + + + 全部勾選/取消 + + + 一次勾選或取消所有剖面（全部顯示／隱藏）。 + + + 剖面 + + + 結晶清單。 + 勾選結晶的繞射峰會顯示於主剖面檢視器。 + 右鍵雙擊可啟用/停用閃爍模式。 + 詳細的結晶資訊可透過「Crystal Parameter」檢視。 + + + 結晶參數 (C) + + + 開啟結晶參數視窗以進行 +所選結晶的詳細設定。 + + + 結晶 + + + 結晶 + 參數 (C) + + + 切換結晶參數視窗。 + + + 剖面 + 參數 (P) + + + 切換剖面參數視窗。 + + + 狀態 + 方程 (E) + + + 切換狀態方程視窗，以根據標準物質的 +晶胞體積估算壓力。 + + + 繞射峰 + 擬合 (F) + + + 切換峰擬合視窗以擬合 +繞射峰（位置、FWHM、強度）。 + + + 晶胞搜尋器 + + + 切換晶胞搜尋器視窗，以從峰 +位置搜尋晶格常數。 + + + 連續分析 + + + 切換連續分析視窗， +以批次處理檔案系列。 + + + 原子位置搜尋器 + + + 切換原子位置搜尋器視窗，以從 +繞射強度搜尋原子位置。 + + + LPO 分析 + + + 開關 LPO（晶格優選 +取向）分析視窗。 + + + 讀取輪廓檔 + + + 開啟並以新清單讀取繞射輪廓檔。 + + + 儲存輪廓檔 + + + 將所有已載入的輪廓儲存為 .pdi2 檔。 + + + 以 CSV（逗號分隔值）檔 + + + 將輪廓匯出為逗號分隔（CSV）檔。 + + + 以 TSV（定位點分隔值）檔 + + + 將輪廓匯出為定位點分隔（TSV）檔。 + + + 以 GSAS 檔 + + + 將輪廓匯出為 GSAS（Rietveld）資料檔。 + + + 匯出選取的輪廓 + + + 將選取的輪廓匯出為文字檔或 GSAS 檔。 + + + 載入晶體（做為新清單） + + + 從 XML 檔載入晶體做為新清單。 + + + 載入晶體（並加入目前清單） + + + 從 XML 檔載入晶體 +並加入目前清單。 + + + 儲存晶體 + + + 將目前的晶體清單儲存至檔案。 + + + 匯入 CIF、AMC... + + + 從 CIF 或 AMC 檔匯入晶體結構。 + + + 將選取的晶體匯出為 CIF + + + 將選取的晶體匯出為 CIF 檔。 + + + 將晶體還原為初始狀態 + + + 將晶體清單還原為初始（預設）狀態。 + + + 版面設定 + + + 開啟列印的版面設定對話方塊。 + + + 預覽列印 + + + 顯示輪廓檢視器的預覽列印。 + + + 列印 + + + 列印輪廓檢視器。 + + + 以點陣圖資料 + + + 將檢視器以點陣圖複製到剪貼簿。 + + + 以中繼檔資料 + + + 將檢視器以中繼檔（向量）複製到剪貼簿。 + + + 複製到剪貼簿 + + + 另存為中繼檔 + + + 將檢視器儲存為 EMF 中繼檔。 + + + 關閉 + + + 關閉 PDIndexer。 + + + 檔案 + + + 工具提示 + + + 啟用或停用主視窗上的工具提示。 + + + 監視剪貼簿 + + + 監視剪貼簿並自動讀取從其他應用程式 +（例如 IPAnalyzer）複製的輪廓／晶體。 + + + 設定要監視的目錄 + + + 選擇要監視新輪廓檔的資料夾。 + + + 受監視資料夾的路徑（可編輯）。 + + + 監視檔案 + + + 監視資料夾並自動讀取 +新建立的 .pdi 設定檔。 + + + 清除登錄檔 (勾選後重新啟動) + + + 勾選後，於結束時清除登錄檔中 +所有已儲存的設定 (重新啟動即可重設)。 + + + 關閉時儲存晶體清單 + + + 勾選後，於結束時自動儲存晶體 +清單，並於啟動時重新載入。 + + + 選項 + + + 編輯器 + + + 開啟巨集編輯器視窗。 + + + 巨集 + + + 關於 + + + 顯示版本與作者資訊。 + + + 程式更新 + + + 線上檢查是否有較新版本並下載/安裝。 + + + 提示 + + + 顯示使用提示。 + + + 說明 (web) + + + 開啟 PDIndexer 手冊 (PDF)。 + + + 說明 + + + 英文 (需重新啟動) + + + 將 UI 語言切換為英文 (需重新啟動)。 + + + 日文 (需重新啟動) + + + 將 UI 語言切換為日文 (需重新啟動)。 + + + 語言 + + + 晶體 + + + 勾選 + + + 勾選 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 晶體 + + + 峰色 + + + 峰色 + + + 晶體 + + + 峰色 + + + 晶體 + + + 峰色 + + + 晶體 + + + 晶體 + + + 峰色 + + + 輪廓 + + + 峰色 + + + 顏色 + + + 顏色 + + + 輪廓 + + + 峰色 + + + 晶體 + + + 顏色 + + + 輪廓 + + + 峰色 + + + 晶體 + + + 顏色 + + + 輪廓 + + + 峰色 + + + 晶體 + + + 顏色 + + + 輪廓 + + + 峰色 + + + 晶體 + + + 峰色 + + + 晶體 + + + 顏色 + + + 輪廓 + + + 顏色 + + + 輪廓 + + + 峰色 + + + 晶體 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+ + + 顏色 + + + 輪廓 + + + 繞射峰顏色 + + + 晶體 + + + 顏色 + + + 輪廓 + + + 繞射峰顏色 + + + 晶體 + + + 顏色 + + + 輪廓 + + + 峰顏色 + + + 晶體 + + + 顏色 + + + 輪廓 + + + 峰顏色 + + + 晶體 + + + 顏色 + + + 輪廓 + + + 峰顏色 + + + 晶體 + + + 峰顏色 + + + 晶體 + + + 顏色 + + + 輪廓 + + + 峰顏色 + + + 晶體 + + + 顏色 + + + 輪廓 + + + 峰顏色 + + + 晶體 + + + 顏色 + + + 輪廓 + + + 峰顏色 + + + 晶體 + + + 顏色 + + + 輪廓 + + + 峰顏色 + + + 晶體 + + diff --git a/PDIndexer/FormPrintOption.de.resx b/PDIndexer/FormPrintOption.de.resx new file mode 100644 index 0000000..cf47d78 --- /dev/null +++ b/PDIndexer/FormPrintOption.de.resx @@ -0,0 +1,91 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Die Beugungsprofilkurve in den Ausdruck einbeziehen. + + + Die Profilnamen-Beschriftung drucken; ihre +Position wird über die Schaltflächen unten festgelegt. + + + Die markierten Beugungsreflexe +(Indexlinien) in den Ausdruck einbeziehen. + + + Den Profilnamen in der oberen linken Ecke platzieren. + + + Den Profilnamen in der oberen rechten Ecke platzieren (Standard). + + + Den Profilnamen in der unteren linken Ecke platzieren. + + + Den Profilnamen in der unteren rechten Ecke platzieren. + + + Diese Druckoptionen anwenden. + + + Abbrechen, ohne die Druckoptionen zu ändern. + + diff --git a/PDIndexer/FormPrintOption.es.resx b/PDIndexer/FormPrintOption.es.resx new file mode 100644 index 0000000..b878d74 --- /dev/null +++ b/PDIndexer/FormPrintOption.es.resx @@ -0,0 +1,91 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Incluir la curva del perfil de difracción en la impresión. + + + Imprimir la etiqueta con el nombre del perfil; su +posición se establece con los botones de abajo. + + + Incluir los picos de difracción +marcados (líneas de índice) en la impresión. + + + Colocar el nombre del perfil en la esquina superior izquierda. + + + Colocar el nombre del perfil en la esquina superior derecha (predeterminado). + + + Colocar el nombre del perfil en la esquina inferior izquierda. + + + Colocar el nombre del perfil en la esquina inferior derecha. + + + Aplicar estas opciones de impresión. + + + Cancelar sin cambiar las opciones de impresión. + + diff --git a/PDIndexer/FormPrintOption.fr.resx b/PDIndexer/FormPrintOption.fr.resx new file mode 100644 index 0000000..c2e1536 --- /dev/null +++ b/PDIndexer/FormPrintOption.fr.resx @@ -0,0 +1,91 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Inclure la courbe du profil de diffraction dans l'impression. + + + Imprimer l'étiquette du nom de profil ; sa +position est définie par les boutons ci-dessous. + + + Inclure les pics de diffraction marqués +(lignes d'indices) dans l'impression. + + + Placer le nom de profil dans le coin supérieur gauche. + + + Placer le nom de profil dans le coin supérieur droit (par défaut). + + + Placer le nom de profil dans le coin inférieur gauche. + + + Placer le nom de profil dans le coin inférieur droit. + + + Appliquer ces options d'impression. + + + Annuler sans modifier les options d'impression. + + diff --git a/PDIndexer/FormPrintOption.it.resx b/PDIndexer/FormPrintOption.it.resx new file mode 100644 index 0000000..ca0bb4c --- /dev/null +++ b/PDIndexer/FormPrintOption.it.resx @@ -0,0 +1,91 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Includi la curva del profilo di diffrazione nella stampa. + + + Stampa l'etichetta con il nome del profilo; +la posizione si imposta con i pulsanti sottostanti. + + + Includi nella stampa i picchi di diffrazione +marcati (linee di indice). + + + Posiziona il nome del profilo nell'angolo in alto a sinistra. + + + Posiziona il nome del profilo nell'angolo in alto a destra (predefinito). + + + Posiziona il nome del profilo nell'angolo in basso a sinistra. + + + Posiziona il nome del profilo nell'angolo in basso a destra. + + + Applica queste opzioni di stampa. + + + Annulla senza modificare le opzioni di stampa. + + diff --git a/PDIndexer/FormPrintOption.ja.resx b/PDIndexer/FormPrintOption.ja.resx index d2a0130..0e1d7d1 100644 --- a/PDIndexer/FormPrintOption.ja.resx +++ b/PDIndexer/FormPrintOption.ja.resx @@ -17,15 +17,6 @@ 2.0 System.Resources.ResXResourceReader, System.Windows.Forms, ... System.Resources.ResXResourceWriter, System.Windows.Forms, ... - this is my long stringthis is a comment - Blue - - [base64 mime encoded serialized .NET Framework object] - - - [base64 mime encoded string representing a byte array form of the .NET Framework object] - This is a comment - There are any number of "resheader" rows that contain simple name/value pairs. diff --git a/PDIndexer/FormPrintOption.ko.resx b/PDIndexer/FormPrintOption.ko.resx new file mode 100644 index 0000000..13c363a --- /dev/null +++ b/PDIndexer/FormPrintOption.ko.resx @@ -0,0 +1,91 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 회절 프로파일 곡선을 인쇄물에 포함합니다. + + + 프로파일 이름 레이블을 인쇄합니다. +위치는 아래 버튼으로 설정합니다. + + + 표시된 회절 피크(지수선)를 +인쇄물에 포함합니다. + + + 프로파일 이름을 왼쪽 위 모서리에 배치합니다. + + + 프로파일 이름을 오른쪽 위 모서리에 배치합니다(기본값). + + + 프로파일 이름을 왼쪽 아래 모서리에 배치합니다. + + + 프로파일 이름을 오른쪽 아래 모서리에 배치합니다. + + + 이 인쇄 옵션을 적용합니다. + + + 인쇄 옵션을 변경하지 않고 취소합니다. + + diff --git a/PDIndexer/FormPrintOption.pt.resx b/PDIndexer/FormPrintOption.pt.resx new file mode 100644 index 0000000..730c96c --- /dev/null +++ b/PDIndexer/FormPrintOption.pt.resx @@ -0,0 +1,91 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Incluir a curva de perfil de difração na impressão. + + + Imprimir o rótulo do nome do perfil; sua +posição é definida pelos botões abaixo. + + + Incluir os picos de difração marcados +(linhas de índice) na impressão. + + + Colocar o nome do perfil no canto superior esquerdo. + + + Colocar o nome do perfil no canto superior direito (padrão). + + + Colocar o nome do perfil no canto inferior esquerdo. + + + Colocar o nome do perfil no canto inferior direito. + + + Aplicar estas opções de impressão. + + + Cancelar sem alterar as opções de impressão. + + diff --git a/PDIndexer/FormPrintOption.ru.resx b/PDIndexer/FormPrintOption.ru.resx new file mode 100644 index 0000000..d487828 --- /dev/null +++ b/PDIndexer/FormPrintOption.ru.resx @@ -0,0 +1,91 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Включить кривую дифракционного профиля в распечатку. + + + Печатать подпись с названием профиля; её +положение задаётся кнопками ниже. + + + Включить отмеченные дифракционные +пики (линии индексов) в распечатку. + + + Поместить название профиля в верхний левый угол. + + + Поместить название профиля в верхний правый угол (по умолчанию). + + + Поместить название профиля в нижний левый угол. + + + Поместить название профиля в нижний правый угол. + + + Применить эти параметры печати. + + + Отменить без изменения параметров печати. + + diff --git a/PDIndexer/FormPrintOption.zh-Hans.resx b/PDIndexer/FormPrintOption.zh-Hans.resx new file mode 100644 index 0000000..5ec7e8a --- /dev/null +++ b/PDIndexer/FormPrintOption.zh-Hans.resx @@ -0,0 +1,91 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 在打印输出中包含衍射谱曲线。 + + + 打印谱线名称标签；其显示 +位置由下方的按钮设置。 + + + 在打印输出中包含已标记的 +衍射峰（指数线）。 + + + 将谱线名称放置在左上角。 + + + 将谱线名称放置在右上角（默认）。 + + + 将谱线名称放置在左下角。 + + + 将谱线名称放置在右下角。 + + + 应用这些打印选项。 + + + 取消而不更改打印选项。 + + diff --git a/PDIndexer/FormPrintOption.zh-Hant.resx b/PDIndexer/FormPrintOption.zh-Hant.resx new file mode 100644 index 0000000..2eb0544 --- /dev/null +++ b/PDIndexer/FormPrintOption.zh-Hant.resx @@ -0,0 +1,91 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 在列印輸出中包含繞射輪廓曲線。 + + + 列印輪廓名稱標籤；其 +位置由下方按鈕設定。 + + + 在列印輸出中包含已標記的 +繞射峰（指數線）。 + + + 將輪廓名稱放置於左上角。 + + + 將輪廓名稱放置於右上角（預設）。 + + + 將輪廓名稱放置於左下角。 + + + 將輪廓名稱放置於右下角。 + + + 套用這些列印選項。 + + + 取消而不變更列印選項。 + + diff --git a/PDIndexer/FormProfileSetting.cs b/PDIndexer/FormProfileSetting.cs index 53c9abd..60bed92 100644 --- a/PDIndexer/FormProfileSetting.cs +++ b/PDIndexer/FormProfileSetting.cs @@ -71,7 +71,7 @@ public void DeleteProfiles(int n) private void buttonDeleteAllProfiles_Click(object sender, EventArgs e) => DeleteAllProfiles(); public void DeleteAllProfiles(bool alert = true) { - if (alert && MessageBox.Show("Do you want to delete all profiles?", "Warning", MessageBoxButtons.OKCancel) != DialogResult.OK) return; + if (alert && MessageBox.Show(PdiText.DeleteProfiles, PdiText.TitleWarning, MessageBoxButtons.OKCancel) != DialogResult.OK) return; //260625Cl 多言語化 bindingSourceProfile.Position = 0; //for (int i = 0; i < dataSetProfile.DataTableProfile.Items.Count; i++) // dataSetProfile.DataTableProfile.RemoveItem(i--); diff --git a/PDIndexer/FormProfileSetting.de.resx b/PDIndexer/FormProfileSetting.de.resx new file mode 100644 index 0000000..968132e --- /dev/null +++ b/PDIndexer/FormProfileSetting.de.resx @@ -0,0 +1,492 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Auswahl + + + Farbe + + + Profil + + + Linienfarbe + + + Linienbreite + + + Kommentar + + + Profilname + + + Grundeigenschaften + + + Ordnung + + + Punktnr. + + + Untergrundprofil anzeigen + + + Auto-Erkennung + + + Punktnr. + + + Referenz + + + B-Spline-Kurve + + + Belichtungszeit + + + 3. Glättung + + + 6. Untergrund + + + Löschen + + + Ändern + + + horizontale Einheit + + + Verschieben + + + Einstellung der horizontalen Achse + + + (für CPS-Modus) + + + Sek. + + + Einstellung der vertikalen Achse + + + Intensität zwischen + + + Mittelwert + + + (horizontale Einheit) + + + Alle löschen + + + 1. 2θ-Offset (für winkeldispersive Diffraktometrie) + + + Zurücksetzen + + + Kalibrierung mit internem Standard + + + 2. Maske und Interpolation + + + Maskenbereich festlegen + + + Anzahl der Datenpunkte, die von JEDER Seite des +maskierten Bereichs zur Anpassung der Interpolation +verwendet werden (zusammen mit dem Polynomgrad). Größer = breiteres Anpassungsfenster. + + + (je Seite) + + + Anzahl der Datenpunkte, die von jeder Seite +des maskierten Bereichs zur Interpolation verwendet werden. + + + Maskenbereiche speichern + + + Maskierungsbereiche einlesen + + + Punkt-Nr. + + + Anzahl der Datenpunkte, die von jeder Seite des +maskierten Bereichs für die Interpolationsanpassung verwendet werden. + + + Alle löschen + + + Polynomgrad + + + Löschen + + + 4. Bandpassfilter + + + Hochfreq. abschneiden über + + + Niederfreq. abschneiden unter + + + 5. Kα2 entfernen (falls Kα1 als Röntgenquelle verwendet wird) + + + 7. Intensität normieren + + + auf + + + Auf alle Profile anwenden (ohne Untergrundeinstellung) + + + Profilverarbeitung + + + Achseneinstellung + + + Mittelung + + + Profil und Wert + + + Zwei Profile + + + Berechnen + + + Ausgabename des Profils + + + Profiloperator + + + Profilparameter + + + Liste der geladenen Profile. Wählen Sie eine Zeile, um +sie unten zu bearbeiten; das Kontrollkästchen schaltet die +Darstellung um und das Farbfeld zeigt die Linienfarbe. + + + Anzeigename des ausgewählten Profils +(in Listen und Legenden angezeigt). + + + Freitextkommentar, der beim ausgewählten Profil +gespeichert wird; beeinflusst die Verarbeitung nicht. + + + Linienfarbe (Plot) des ausgewählten Profils festlegen. + + + Plot-Linienbreite des ausgewählten +Profils in Punkten (pt) festlegen. + + + Das aktuell ausgewählte Profil löschen. + + + ALLE geladenen Profile löschen (mit Bestätigungsabfrage). + + + Das ausgewählte Profil in der Liste um eine Position nach oben verschieben. + + + Das ausgewählte Profil in der Liste um eine Position nach unten verschieben. + + + Schritt 1: Einen 2theta-Winkeloffset anwenden +Delta(2theta) = c0 + c1*tan(theta) + +c2*tan^2(theta) (nur winkeldispersive Daten). + + + Konstantes Glied c0 des 2theta-Offsets Delta(2theta) += c0 + c1*tan(theta) + c2*tan^2(theta), in Grad. + + + Koeffizient c1 des tan(theta)-Glieds +im 2theta-Offset, in Grad. + + + Koeffizient c2 des tan^2(theta)-Glieds +im 2theta-Offset, in Grad. + + + Alle drei 2theta-Offset-Koeffizienten +(c0, c1, c2) auf Null zurücksetzen. + + + Das Kalibrierfenster öffnen/schließen, um +den 2theta-Offset aus einem internen Standard zu bestimmen. + + + Schritt 2: Ausgewählte x-Bereiche maskieren und durch +Polynominterpolation ersetzen (z. B. zum Entfernen von Artefakten). + + + Das Festlegen/Anzeigen von Maskierungsbereichen +direkt im Diagramm mit der Maus aktivieren. + + + Polynomgrad zur Interpolation über +maskierte Bereiche (0-5). Höher = flexiblere Kurve. + + + Liste der Maskierungsbereiche (Anfang-Ende auf der +horizontalen Achse). Wählen Sie einen aus, um ihn +hervorzuheben; ziehen Sie eine .mas-Datei zum Laden. + + + Den in der Liste ausgewählten Maskierungsbereich löschen. + + + Alle Maskierungsbereiche dieses Profils löschen. + + + Schritt 3: Das Profil mit einem Savitzky-Golay-Filter glätten. + + + Savitzky-Golay-Fensterhalbbreite (Punkte +je Seite). Größer = stärkere Glättung. + + + Savitzky-Golay-Polynomgrad (0-5). +Höher erhält Peaks, glättet aber weniger. + + + Schritt 4: FFT-Bandpassfilter anwenden, um +unerwünschte Frequenzanteile zu unterdrücken. + + + Hochpassfilter aktivieren: niederfrequente +(langperiodische) Anteile unter dem Schwellenwert entfernen. + + + Hochpass-Grenzfrequenz (in +1/[Einheit der horizontalen Achse]); Anteile darunter +werden entfernt. Bereich passt sich den Daten an. + + + Tiefpassfilter aktivieren: hochfrequente +(kurzperiodisches Rauschen) Anteile über dem Schwellenwert entfernen. + + + Tiefpass-Grenzfrequenz (in +1/[Einheit der horizontalen Achse]); Anteile darüber +werden entfernt. Bereich passt sich den Daten an. + + + Schritt 5: Kα2-Anteil aus dem +Profil entfernen (nur wenn die Strahlungsart +eine Röntgen-Kα1-Linie ist). + + + Schritt 6: Untergrundkurve vom Profil subtrahieren. + + + Untergrund als B-Spline-Kurve durch +manuell/automatisch platzierte Punkte definieren. + + + Ein anderes Profil als Referenzuntergrund zum Subtrahieren verwenden. + + + Die angegebene Anzahl Untergrundpunkte +automatisch entlang des Profils platzieren. + + + Anzahl der Untergrundpunkte (3-50) für +Auto-Erkennung / B-Spline-Anpassung. + + + Auswählen, welches geladene Profil +als Referenzuntergrund verwendet wird. + + + Skalierungsfaktor, mit dem der +Referenzuntergrund vor der Subtraktion multipliziert wird. + + + Untergrundkurve im Diagramm ein-/ausblenden +(Untergrundsubtraktion muss aktiv sein). + + + Schritt 7: Intensität innerhalb eines +gewählten x-Bereichs auf einen Zielwert normieren. + + + So normieren, dass die MITTLERE Intensität +im Bereich dem Zielwert entspricht. + + + So normieren, dass die MAXIMALE Intensität +im Bereich dem Zielwert entspricht. + + + Untergrenze (Einheiten der horizontalen Achse) des +Bereichs zur Berechnung der Normierung. + + + Obergrenze (Einheiten der horizontalen Achse) des +Bereichs zur Berechnung der Normierung. + + + Ziel-Intensitätswert (1-100000), auf den +der Mittelwert/das Maximum des Bereichs skaliert wird. + + + Die aktuellen Verarbeitungseinstellungen auf +ALLE Profile anwenden (Untergrundeinstellungen ausgenommen). + + + Strahlungsquellen-Einstellungen der horizontalen Achse bearbeiten (Achsentyp +2theta/d/Energie/TOF, Strahlungsart, Wellenlänge, +Takeoff-Winkel). Mit „Change“ übernehmen. + + + Die bearbeiteten Strahlungsquellen-Einstellungen der horizontalen Achse +(und die Belichtungszeit) auf das gewählte Profil anwenden. + + + Das gesamte Profil entlang der +horizontalen Achse um einen festen Betrag verschieben. + + + Betrag, um den das Profil entlang der +horizontalen Achse verschoben wird (in Einheiten der horizontalen Achse). + + + Belichtungszeit in Sekunden, zur Umrechnung der Intensität +in Counts pro Sekunde (CPS) auf der vertikalen Achse. + + + Operatormodus: mehrere ausgewählte Profile +mitteln (mit Fehlerfortpflanzung). + + + Operatormodus: ein Profil mit einem +konstanten Wert verknüpfen (addieren oder multiplizieren). + + + Operatormodus: +, -, * oder +/ zwischen zwei ausgewählten Profilen ausführen. + + + Addition (+) als Operation auswählen. + + + Subtraktion (-) als Operation auswählen. + + + Multiplikation als Operation auswählen (die Schaltfläche +zeigt kein Symbol; dies ist der Multiplikationsoperator). + + + Division als Operation auswählen (die Schaltfläche +zeigt kein Symbol; dies ist der Divisionsoperator). + + + Konstanter Wert, der im Modus „Profile and value“ +mit dem Profil verknüpft wird. + + + Das erste (primäre) Profil für die Operation +auswählen; im Mittelungsmodus ist Mehrfachauswahl möglich. + + + Das zweite Profil für Zwei-Profil-Operationen auswählen. + + + Name des neu erstellten Ergebnisprofils +(die abschließende Nummer wird nach +jeder Berechnung automatisch hochgezählt). + + + Die ausgewählte Operation ausführen und +das Ergebnis als neues Profil hinzufügen. + + diff --git a/PDIndexer/FormProfileSetting.es.resx b/PDIndexer/FormProfileSetting.es.resx new file mode 100644 index 0000000..e9aef54 --- /dev/null +++ b/PDIndexer/FormProfileSetting.es.resx @@ -0,0 +1,495 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Marcar + + + Perfil + + + Color de línea + + + Anchura de línea + + + Comentario + + + Nombre del perfil + + + Propiedades básicas + + + Orden + + + N.º de punto + + + Mostrar perfil de fondo + + + Detección automática + + + N.º de punto + + + Referencia + + + Curva B-Spline + + + Tiempo de exposición + + + 3. Suavizado + + + 6. Fondo + + + Eliminar + + + Cambiar + + + unidad horizontal + + + Desplazar + + + Configuración del eje horizontal + + + (para modo CPS) + + + seg. + + + Configuración del eje vertical + + + intensidad entre + + + Máximo + + + Media + + + (unidad horizontal) + + + Eliminar todo + + + 1. Desfase de 2θ (para difractometría de dispersión angular) + + + Restablecer + + + Calibración con un patrón interno + + + 2. Máscara e interpolación + + + Definir rango de enmascaramiento + + + Número de puntos de datos tomados de CADA lado del +rango enmascarado para ajustar la interpolación (usado con el +orden polinómico). Mayor = ventana de ajuste más ancha. + + + (cada lado) + + + Número de puntos de datos tomados de cada lado +del rango enmascarado para ajustar la interpolación. + + + Guardar rangos de enmascaramiento + + + Leer rangos de enmascaramiento + + + N.º de puntos + + + Número de puntos de datos tomados de cada lado +del rango enmascarado para ajustar la interpolación. + + + Eliminar todo + + + Grado del polinomio + + + Eliminar + + + 4. Filtro paso banda + + + Cortar alta frec. por encima de + + + Cortar baja frec. por debajo de + + + 5. Eliminar Kα2 (si se usa Kα1 como fuente de rayos X) + + + 7. Normalizar intensidad + + + a + + + Aplicar a todos los perfiles (sin ajuste de fondo) + + + Procesamiento de perfil + + + Configuración de ejes + + + Promedio + + + Perfil y valor + + + Dos perfiles + + + Calcular + + + Resultado #01 + + + Nombre de salida del perfil + + + Operador de perfiles + + + Parámetros del perfil + + + Lista de perfiles cargados. Seleccione una fila para +editarla abajo; la casilla activa o desactiva su +trazado y la muestra indica el color de su línea. + + + Nombre visible del perfil seleccionado +(mostrado en listas y leyendas). + + + Comentario de texto libre guardado con el perfil +seleccionado; no afecta al procesamiento. + + + Establece el color de línea (trazado) del perfil seleccionado. + + + Establece la anchura de la línea de trazado +del perfil seleccionado, en puntos (pt). + + + Elimina el perfil actualmente seleccionado. + + + Elimina TODOS los perfiles cargados (pide confirmación). + + + Sube el perfil seleccionado una posición en la lista. + + + Baja el perfil seleccionado una posición en la lista. + + + Paso 1: Aplicar un offset al ángulo 2theta +Delta(2theta) = c0 + c1*tan(theta) + +c2*tan^2(theta) (solo datos de dispersión angular). + + + Término constante c0 del offset 2theta Delta(2theta) += c0 + c1*tan(theta) + c2*tan^2(theta), en grados. + + + Coeficiente c1 del término tan(theta) +en el offset 2theta, en grados. + + + Coeficiente c2 del término tan^2(theta) +en el offset 2theta, en grados. + + + Restablece a cero los tres coeficientes +del offset 2theta (c0, c1, c2). + + + Abre/cierra la ventana de calibración para determinar +el offset 2theta a partir de un estándar interno. + + + Paso 2: Enmascarar rangos de x seleccionados y reemplazarlos por +interpolación polinómica (p. ej. para eliminar artefactos). + + + Activar el ajuste/visualización de rangos de enmascaramiento +directamente en el gráfico con el ratón. + + + Grado del polinomio usado para interpolar a través de +los rangos enmascarados (0-5). Mayor = curva más flexible. + + + Lista de rangos de enmascaramiento (inicio-fin en el +eje horizontal). Seleccione uno para resaltarlo; +arrastre un archivo .mas para cargar rangos. + + + Elimina el rango de enmascaramiento seleccionado en la lista. + + + Elimina todos los rangos de enmascaramiento de este perfil. + + + Paso 3: Suavizar el perfil con un filtro de Savitzky-Golay. + + + Semianchura de la ventana de Savitzky-Golay (puntos +a cada lado). Mayor = suavizado más fuerte. + + + Orden del polinomio de Savitzky-Golay (0-5). +Mayor conserva los picos pero suaviza menos. + + + Paso 4: Aplicar un filtro FFT de paso banda para +suprimir componentes de frecuencia no deseados. + + + Activar un filtro de paso alto: eliminar los componentes +de baja frecuencia (periodo largo) por debajo del umbral. + + + Frecuencia de corte de paso alto (en +1/[unidad del eje horizontal]); los componentes por +debajo se eliminan. El rango se adapta a los datos. + + + Activar un filtro de paso bajo: eliminar los componentes +de alta frecuencia (ruido de periodo corto) por encima del umbral. + + + Frecuencia de corte de paso bajo (en +1/[unidad del eje horizontal]); los componentes por +encima se eliminan. El rango se adapta a los datos. + + + Paso 5: Eliminar la contribución de Kalpha2 +del perfil (solo cuando la fuente +es una línea Kalpha1 de rayos X). + + + Paso 6: Restar una curva de fondo del perfil. + + + Definir el fondo como una curva B-spline +que pasa por puntos colocados manual o automáticamente. + + + Usar otro perfil como fondo de referencia a restar. + + + Colocar automáticamente el número especificado +de puntos de fondo a lo largo del perfil. + + + Número de puntos de fondo (3-50) usados +para la detección automática / el ajuste B-spline. + + + Seleccionar qué perfil cargado se +usa como fondo de referencia. + + + Factor de escala multiplicado por el +fondo de referencia antes de la resta. + + + Mostrar/ocultar la curva de fondo en el +gráfico (la resta de fondo debe estar activa). + + + Paso 7: Normalizar la intensidad dentro +de un rango x elegido a un valor objetivo. + + + Normalizar de modo que la intensidad MEDIA +en el rango sea igual al valor objetivo. + + + Normalizar de modo que la intensidad MÁXIMA +en el rango sea igual al valor objetivo. + + + Límite inferior (unidades del eje horizontal) del +rango usado para calcular la normalización. + + + Límite superior (unidades del eje horizontal) del +rango usado para calcular la normalización. + + + Valor de intensidad objetivo (1-100000) al que se +escala la media/el máximo del rango. + + + Aplicar la configuración de procesamiento actual a +TODOS los perfiles (excepto la configuración de fondo). + + + Editar la configuración de la fuente del eje horizontal (tipo +de eje 2theta/d/energía/TOF, fuente de radiación, +longitud de onda, ángulo de salida). Aplicar con 'Change'. + + + Aplicar la configuración editada de la fuente del eje horizontal +(y el tiempo de exposición) al perfil seleccionado. + + + Desplazar todo el perfil a lo largo del +eje horizontal en una cantidad fija. + + + Cantidad de desplazamiento del perfil a lo largo del +eje horizontal (en unidades del eje horizontal). + + + Tiempo de exposición en segundos, usado para convertir la intensidad +en cuentas por segundo (CPS) en el eje vertical. + + + Modo operador: promediar varios perfiles +seleccionados (con propagación de errores). + + + Modo operador: combinar un perfil con +un valor constante (sumar o multiplicar). + + + Modo operador: realizar +, -, * o +/ entre dos perfiles seleccionados. + + + Seleccionar la suma (+) como operación. + + + Seleccionar la resta (-) como operación. + + + Seleccionar la multiplicación como operación (el botón +no muestra símbolo; este es el operador de multiplicación). + + + Seleccionar la división como operación (el botón +no muestra símbolo; este es el operador de división). + + + Valor constante combinado con el +perfil en el modo 'Profile and value'. + + + Seleccionar el primer perfil (principal) para la +operación; permite selección múltiple en el modo Promedio. + + + Seleccionar el segundo perfil para operaciones de dos perfiles. + + + Nombre dado al perfil de resultado recién creado +(el número final se +incrementa automáticamente tras cada cálculo). + + + Realizar la operación seleccionada y +añadir el resultado como un nuevo perfil. + + diff --git a/PDIndexer/FormProfileSetting.fr.resx b/PDIndexer/FormProfileSetting.fr.resx new file mode 100644 index 0000000..31a3b16 --- /dev/null +++ b/PDIndexer/FormProfileSetting.fr.resx @@ -0,0 +1,495 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Sélection + + + Couleur + + + Profil + + + Couleur de ligne + + + Largeur de ligne + + + Commentaire + + + Nom du profil + + + Propriétés de base + + + Ordre + + + N° de point + + + Afficher le profil de fond + + + Détection auto + + + N° de point + + + Référence + + + Courbe B-spline + + + Temps d'exposition + + + 3. Lissage + + + 6. Fond + + + Supprimer + + + Modifier + + + unité horizontale + + + Décaler + + + Réglage de l'axe horizontal + + + (pour le mode CPS) + + + s + + + Réglage de l'axe vertical + + + intensité entre + + + Moyenne + + + (unité horizontale) + + + Tout supprimer + + + 1. Offset 2θ (pour diffractométrie à dispersion angulaire) + + + Réinitialiser + + + Étalonnage avec un étalon interne + + + 2. Masque et interpolation + + + Définir la plage de masque + + + Nombre de points de données pris de CHAQUE côté de la +plage masquée pour ajuster l'interpolation (utilisé avec +l'ordre du polynôme). Plus grand = fenêtre d'ajustement plus large. + + + (de chaque côté) + + + Nombre de points de données pris de chaque côté +de la plage masquée pour ajuster l'interpolation. + + + Enregistrer les plages de masque + + + Lire les plages de masquage + + + N° de point + + + Nombre de points de données pris de chaque côté +de la plage masquée pour ajuster l'interpolation. + + + Tout supprimer + + + Degré du polynôme + + + Supprimer + + + 4. Filtre passe-bande + + + Couper hautes fréq. au-dessus de + + + Couper basses fréq. en dessous de + + + 5. Retirer Kα2 (si Kα1 est utilisé comme source de rayons X) + + + 7. Normaliser l'intensité + + + à + + + Appliquer à tous les profils (sans réglage du fond) + + + Traitement des profils + + + Réglage des axes + + + Moyenne + + + Profil et valeur + + + Deux profils + + + Calculer + + + Résultat #01 + + + Nom de sortie du profil + + + Opérateur de profils + + + Paramètres du profil + + + Liste des profils chargés. Sélectionnez une ligne pour +l'éditer ci-dessous ; la case à cocher active/désactive +son tracé et l'échantillon indique sa couleur de ligne. + + + Nom d'affichage du profil sélectionné +(affiché dans les listes et légendes). + + + Commentaire libre enregistré avec le profil +sélectionné ; sans effet sur le traitement. + + + Définir la couleur de ligne (tracé) du profil sélectionné. + + + Définir la largeur de ligne du tracé du +profil sélectionné, en points (pt). + + + Supprimer le profil actuellement sélectionné. + + + Supprimer TOUS les profils chargés (demande confirmation). + + + Monter le profil sélectionné d'une position dans la liste. + + + Descendre le profil sélectionné d'une position dans la liste. + + + Étape 1 : Appliquer un décalage d'angle 2theta +Delta(2theta) = c0 + c1*tan(theta) + +c2*tan^2(theta) (données dispersives en angle uniquement). + + + Terme constant c0 du décalage 2theta Delta(2theta) += c0 + c1*tan(theta) + c2*tan^2(theta), en degrés. + + + Coefficient c1 du terme tan(theta) +dans le décalage 2theta, en degrés. + + + Coefficient c2 du terme tan^2(theta) +dans le décalage 2theta, en degrés. + + + Remettre à zéro les trois coefficients +du décalage 2theta (c0, c1, c2). + + + Ouvrir/fermer la fenêtre de calibration pour déterminer +le décalage 2theta à partir d'un étalon interne. + + + Étape 2 : Masquer les plages x sélectionnées et les remplacer +par interpolation polynomiale (par ex. pour retirer des artefacts). + + + Activer le réglage/l'affichage des plages de masquage +directement sur le graphique avec la souris. + + + Degré du polynôme utilisé pour interpoler sur les +plages masquées (0-5). Plus élevé = courbe plus souple. + + + Liste des plages de masquage (début-fin sur l'axe +horizontal). Sélectionnez-en une pour la mettre en +évidence ; déposez un fichier .mas pour charger des plages. + + + Supprimer la plage de masquage sélectionnée dans la liste. + + + Supprimer toutes les plages de masquage de ce profil. + + + Étape 3 : Lisser le profil à l'aide d'un filtre de Savitzky-Golay. + + + Demi-largeur de la fenêtre Savitzky-Golay (points +de chaque côté). Plus grand = lissage plus fort. + + + Ordre du polynôme Savitzky-Golay (0-5). +Plus élevé préserve les pics mais lisse moins. + + + Étape 4 : appliquer un filtre passe-bande FFT pour +supprimer les composantes de fréquence indésirables. + + + Activer un filtre passe-haut : supprimer les composantes +basse fréquence (longue période) sous le seuil. + + + Fréquence de coupure passe-haut (en +1/[unité de l'axe horizontal]) ; les composantes en dessous +sont supprimées. La plage s'adapte aux données. + + + Activer un filtre passe-bas : supprimer les composantes +haute fréquence (bruit courte période) au-dessus du seuil. + + + Fréquence de coupure passe-bas (en +1/[unité de l'axe horizontal]) ; les composantes au-dessus +sont supprimées. La plage s'adapte aux données. + + + Étape 5 : retirer la contribution Kalpha2 +du profil (uniquement lorsque la source +est une raie X Kalpha1). + + + Étape 6 : soustraire une courbe de fond continu du profil. + + + Définir le fond continu comme une courbe B-spline +passant par des points placés manuellement/automatiquement. + + + Utiliser un autre profil comme fond continu de référence à soustraire. + + + Placer automatiquement le nombre spécifié +de points de fond continu le long du profil. + + + Nombre de points de fond continu (3-50) utilisés +pour la détection auto / l'ajustement B-spline. + + + Sélectionner quel profil chargé est +utilisé comme fond continu de référence. + + + Facteur d'échelle multiplié au +fond continu de référence avant la soustraction. + + + Afficher/masquer la courbe de fond continu sur le +graphique (la soustraction du fond doit être activée). + + + Étape 7 : normaliser l'intensité dans +une plage x choisie à une valeur cible. + + + Normaliser pour que l'intensité MOYENNE +dans la plage égale la valeur cible. + + + Normaliser pour que l'intensité MAXIMALE +dans la plage égale la valeur cible. + + + Borne inférieure (unités de l'axe horizontal) de la +plage utilisée pour calculer la normalisation. + + + Borne supérieure (unités de l'axe horizontal) de la +plage utilisée pour calculer la normalisation. + + + Valeur d'intensité cible (1-100000) à laquelle +la moyenne/le maximum de la plage est ajusté(e). + + + Appliquer les réglages de traitement actuels à +TOUS les profils (réglages de fond continu exclus). + + + Modifier les réglages de l'axe horizontal source (type +d'axe 2theta/d/énergie/TOF, source de rayonnement, +longueur d'onde, angle d'émergence). Appliquer avec « Change ». + + + Appliquer les réglages de source de l'axe horizontal modifiés +(et le temps d'exposition) au profil sélectionné. + + + Décaler l'ensemble du profil le long de +l'axe horizontal d'une quantité fixe. + + + Quantité de décalage du profil le long de +l'axe horizontal (en unités de l'axe horizontal). + + + Temps d'exposition en secondes, utilisé pour convertir l'intensité +en coups par seconde (CPS) sur l'axe vertical. + + + Mode opérateur : moyenner plusieurs profils +sélectionnés (avec propagation des erreurs). + + + Mode opérateur : combiner un profil avec +une valeur constante (addition ou multiplication). + + + Mode opérateur : effectuer +, -, * ou +/ entre deux profils sélectionnés. + + + Sélectionner l'addition (+) comme opération. + + + Sélectionner la soustraction (-) comme opération. + + + Sélectionner la multiplication comme opération (le bouton +n'affiche aucun symbole ; c'est l'opérateur de multiplication). + + + Sélectionner la division comme opération (le bouton +n'affiche aucun symbole ; c'est l'opérateur de division). + + + Valeur constante combinée au +profil en mode « Profile and value ». + + + Sélectionner le premier profil (principal) pour +l'opération ; sélection multiple possible en mode Moyenne. + + + Sélectionner le second profil pour les opérations à deux profils. + + + Nom donné au profil résultat nouvellement créé +(le numéro final s'incrémente +automatiquement après chaque calcul). + + + Effectuer l'opération sélectionnée et +ajouter le résultat comme nouveau profil. + + diff --git a/PDIndexer/FormProfileSetting.it.resx b/PDIndexer/FormProfileSetting.it.resx new file mode 100644 index 0000000..10dd1ff --- /dev/null +++ b/PDIndexer/FormProfileSetting.it.resx @@ -0,0 +1,492 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Selez. + + + Colore + + + Profilo + + + Colore linea + + + Larghezza linea + + + Commento + + + Nome profilo + + + Proprietà di base + + + Ordine + + + N. punto + + + Mostra profilo di fondo + + + Rilevamento auto. + + + N. punto + + + Riferimento + + + Curva B-Spline + + + Tempo di esposizione + + + 3. Lisciamento + + + 6. Fondo + + + Elimina + + + Cambia + + + unità orizzontale + + + Trasla + + + Impostazione asse orizzontale + + + (per modalità CPS) + + + Impostazione asse verticale + + + intensità tra + + + Massimo + + + Media + + + (unità orizzontale) + + + Elimina tutto + + + 1. Offset 2θ (per diffrattometria a dispersione angolare) + + + Reimposta + + + Calibrazione con standard interno + + + 2. Maschera e interpolazione + + + Imposta intervallo maschera + + + Numero di punti dati presi da CIASCUN lato dell' +intervallo mascherato per adattare l'interpolazione (usato con +l'ordine del polinomio). Maggiore = finestra di adattamento più ampia. + + + (per lato) + + + Numero di punti dati presi da ciascun lato +dell'intervallo mascherato per adattare l'interpolazione. + + + Salva intervalli maschera + + + Leggi intervalli di mascheratura + + + N. punti + + + Numero di punti dati presi da ciascun lato +dell'intervallo mascherato per adattare l'interpolazione. + + + Elimina tutto + + + Grado del polinomio + + + Elimina + + + 4. Filtro passa-banda + + + Taglia alte freq. oltre + + + Taglia basse freq. sotto + + + 5. Rimuovi Kα2 (se Kα1 è usata come sorgente di raggi X) + + + 7. Normalizza intensità + + + a + + + Applica a tutti i profili (senza impostazione del fondo) + + + Elaborazione profilo + + + Impostazione assi + + + Media + + + Profilo e valore + + + Due profili + + + Calcola + + + Nome di output del profilo + + + Operatore di profilo + + + Parametri di profilo + + + Elenco dei profili caricati. Seleziona una riga per +modificarla sotto; la casella attiva/disattiva la sua +visualizzazione e il campione mostra il colore della linea. + + + Nome visualizzato del profilo selezionato +(mostrato in elenchi e legende). + + + Commento libero memorizzato con il profilo +selezionato; non influisce sull'elaborazione. + + + Imposta il colore della linea (plot) del profilo selezionato. + + + Imposta la larghezza della linea del plot del +profilo selezionato, in punti (pt). + + + Elimina il profilo attualmente selezionato. + + + Elimina TUTTI i profili caricati (richiede conferma). + + + Sposta il profilo selezionato di una posizione verso l'alto nell'elenco. + + + Sposta il profilo selezionato di una posizione verso il basso nell'elenco. + + + Passo 1: Applica un offset dell'angolo 2theta +Delta(2theta) = c0 + c1*tan(theta) + +c2*tan^2(theta) (solo dati a dispersione angolare). + + + Termine costante c0 dell'offset 2theta Delta(2theta) += c0 + c1*tan(theta) + c2*tan^2(theta), in gradi. + + + Coefficiente c1 del termine tan(theta) +nell'offset 2theta, in gradi. + + + Coefficiente c2 del termine tan^2(theta) +nell'offset 2theta, in gradi. + + + Azzera tutti e tre i coefficienti dell'offset +2theta (c0, c1, c2). + + + Apri/chiudi la finestra di calibrazione per determinare +l'offset 2theta da uno standard interno. + + + Passo 2: Maschera gli intervalli x selezionati e sostituiscili con +interpolazione polinomiale (ad es. per rimuovere artefatti). + + + Abilita l'impostazione/visualizzazione degli intervalli di mascheratura +direttamente sul grafico con il mouse. + + + Grado del polinomio usato per interpolare attraverso +gli intervalli mascherati (0-5). Più alto = curva più flessibile. + + + Elenco degli intervalli di mascheratura (inizio-fine +sull'asse orizzontale). Selezionane uno per evidenziarlo; +trascina un file .mas per caricare gli intervalli. + + + Elimina l'intervallo di mascheratura selezionato nell'elenco. + + + Elimina tutti gli intervalli di mascheratura di questo profilo. + + + Passo 3: Liscia il profilo usando un filtro Savitzky-Golay. + + + Semi-larghezza della finestra Savitzky-Golay (punti +per lato). Maggiore = lisciamento più forte. + + + Ordine del polinomio di Savitzky-Golay (0-5). +Più alto conserva i picchi ma liscia meno. + + + Passo 4: applica un filtro passa-banda FFT per +sopprimere le componenti di frequenza indesiderate. + + + Abilita un filtro passa-alto: rimuove le componenti a bassa +frequenza (lungo periodo) sotto la soglia. + + + Frequenza di taglio passa-alto (in +1/[unità dell'asse orizzontale]); le componenti al di sotto +vengono rimosse. L'intervallo si adatta ai dati. + + + Abilita un filtro passa-basso: rimuove le componenti ad alta +frequenza (rumore a breve periodo) sopra la soglia. + + + Frequenza di taglio passa-basso (in +1/[unità dell'asse orizzontale]); le componenti al di sopra +vengono rimosse. L'intervallo si adatta ai dati. + + + Passo 5: rimuove il contributo Kalpha2 +dal profilo (solo quando la sorgente +è una riga Kalpha1 di raggi X). + + + Passo 6: sottrae una curva di fondo dal profilo. + + + Definisce il fondo come curva B-spline +attraverso punti collocati manualmente/automaticamente. + + + Usa un altro profilo come fondo di riferimento da sottrarre. + + + Colloca automaticamente il numero specificato +di punti di fondo lungo il profilo. + + + Numero di punti di fondo (3-50) usati +per il rilevamento automatico / fitting B-spline. + + + Seleziona quale profilo caricato viene +usato come fondo di riferimento. + + + Fattore di scala moltiplicato per il +fondo di riferimento prima della sottrazione. + + + Mostra/nasconde la curva di fondo sul +grafico (la sottrazione del fondo deve essere attiva). + + + Passo 7: normalizza l'intensità entro +un intervallo x scelto a un valore obiettivo. + + + Normalizza in modo che l'intensità MEDIA +nell'intervallo sia uguale al valore obiettivo. + + + Normalizza in modo che l'intensità MASSIMA +nell'intervallo sia uguale al valore obiettivo. + + + Limite inferiore (unità dell'asse orizzontale) dell' +intervallo usato per calcolare la normalizzazione. + + + Limite superiore (unità dell'asse orizzontale) dell' +intervallo usato per calcolare la normalizzazione. + + + Valore di intensità obiettivo (1-100000) a cui +viene scalata la media/il massimo dell'intervallo. + + + Applica le impostazioni di elaborazione correnti a +TUTTI i profili (impostazioni del fondo escluse). + + + Modifica le impostazioni della sorgente per l'asse orizzontale (tipo di +asse 2theta/d/energia/TOF, sorgente di radiazione, +lunghezza d'onda, angolo di emissione). Applica con 'Change'. + + + Applica le impostazioni modificate della sorgente dell'asse orizzontale +(e il tempo di esposizione) al profilo selezionato. + + + Trasla l'intero profilo lungo l'asse +orizzontale di una quantità fissa. + + + Quantità di traslazione del profilo lungo l'asse +orizzontale (in unità dell'asse orizzontale). + + + Tempo di esposizione in secondi, usato per convertire l'intensità +in conteggi al secondo (CPS) sull'asse verticale. + + + Modalità operatore: media più profili +selezionati (con propagazione dell'errore). + + + Modalità operatore: combina un profilo con +un valore costante (somma o moltiplica). + + + Modalità operatore: esegui +, -, * o +/ tra due profili selezionati. + + + Seleziona l'addizione (+) come operazione. + + + Seleziona la sottrazione (-) come operazione. + + + Seleziona la moltiplicazione come operazione (il pulsante +non mostra alcun simbolo; è l'operatore di moltiplicazione). + + + Seleziona la divisione come operazione (il pulsante +non mostra alcun simbolo; è l'operatore di divisione). + + + Valore costante combinato con il +profilo in modalità 'Profile and value'. + + + Seleziona il primo profilo (principale) per l' +operazione; consente la selezione multipla in modalità Media. + + + Seleziona il secondo profilo per le operazioni a due profili. + + + Nome assegnato al profilo risultato appena +creato (il numero finale +si incrementa automaticamente dopo ogni calcolo). + + + Esegui l'operazione selezionata e +aggiungi il risultato come nuovo profilo. + + diff --git a/PDIndexer/FormProfileSetting.ja.resx b/PDIndexer/FormProfileSetting.ja.resx index 79c7a4d..81f85c6 100644 --- a/PDIndexer/FormProfileSetting.ja.resx +++ b/PDIndexer/FormProfileSetting.ja.resx @@ -17,15 +17,6 @@ 2.0 System.Resources.ResXResourceReader, System.Windows.Forms, ... 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///4////+f///w== - - プロファイル情報 diff --git a/PDIndexer/FormProfileSetting.ko.resx b/PDIndexer/FormProfileSetting.ko.resx new file mode 100644 index 0000000..240e02b --- /dev/null +++ b/PDIndexer/FormProfileSetting.ko.resx @@ -0,0 +1,495 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 선택 + + + 색 + + + 프로파일 + + + 선 색 + + + 선 너비 + + + 주석 + + + 프로파일 이름 + + + 기본 정보 + + + 차수 + + + 점 수 + + + 배경 프로파일 표시 + + + 자동 검출 + + + 점 수 + + + 참조 + + + B-스플라인 곡선 + + + 노출 시간 + + + 3. 평활화 + + + 6. 배경 + + + 삭제 + + + 변경 + + + 가로축 단위 + + + 이동 + + + 가로축 설정 + + + (CPS 모드용) + + + 초 + + + 세로축 설정 + + + 강도 범위 + + + 최대값 + + + 평균값 + + + (가로축 단위) + + + 모두 삭제 + + + 1. 2θ 오프셋 (각도 분산형 회절법용) + + + 초기화 + + + 내부 표준을 이용한 보정 + + + 2. 마스크 및 보간 + + + 마스크 범위 설정 + + + 마스크 범위의 양쪽 각각에서 보간 적합에 사용하는 +데이터 점 수(다항식 차수와 함께 사용). 클수록 +적합 윈도우가 넓어집니다. + + + (각 측) + + + 마스크 범위의 양쪽 각각에서 보간 적합에 +사용하는 데이터 점 수입니다. + + + 마스크 범위 저장 + + + 마스킹 범위 읽기 + + + 점 번호 + + + 보간 피팅에 사용할, 마스크 범위의 양쪽 +각 변에서 가져올 데이터 점의 개수입니다. + + + 모두 삭제 + + + 다항식 차수 + + + 삭제 + + + 4. 대역 통과 필터 + + + 고주파 차단 (우측 값 이상) + + + 저주파 차단 (우측 값 이하) + + + 5. Kα2 제거 (Kα1 을 X선원으로 사용하는 경우) + + + 7. 강도 정규화 + + + (으)로 정규화 + + + 모든 프로파일에 적용 (배경 설정 제외) + + + 프로파일 처리 + + + 축 설정 + + + 평균화 + + + 프로파일과 값 + + + 두 프로파일 간 + + + 계산 + + + 출력 프로파일의 이름 + + + 프로파일 연산 + + + 프로파일 매개변수 + + + 로드된 프로파일 목록입니다. 행을 선택하면 +아래에서 편집할 수 있고, 체크박스로 표시를 +전환하며 색 견본으로 선 색을 나타냅니다. + + + 선택한 프로파일의 표시 이름 +(목록과 범례에 표시됨). + + + 선택한 프로파일에 저장되는 자유 텍스트 +주석으로, 처리에는 영향을 주지 않습니다. + + + 선택한 프로파일의 선(플롯) 색을 설정합니다. + + + 선택한 프로파일의 플롯 선 너비를 +포인트(pt) 단위로 설정합니다. + + + 현재 선택한 프로파일을 삭제합니다. + + + 로드된 모든 프로파일을 삭제합니다 (확인 요청). + + + 선택한 프로파일을 목록에서 한 칸 위로 이동합니다. + + + 선택한 프로파일을 목록에서 한 칸 아래로 이동합니다. + + + 1단계: 2theta 각도 오프셋 적용 +Delta(2theta) = c0 + c1*tan(theta) + +c2*tan^2(theta) (각도 분산 데이터 전용). + + + 2theta 오프셋 Delta(2theta) += c0 + c1*tan(theta) + c2*tan^2(theta) 의 상수항 c0, 도 단위. + + + 2theta 오프셋에서 tan(theta) 항의 +계수 c1, 도 단위. + + + 2theta 오프셋에서 tan^2(theta) +항의 계수 c2, 도 단위. + + + 세 개의 2theta 오프셋 계수 +(c0, c1, c2)를 모두 0으로 재설정합니다. + + + 내부 표준으로부터 2theta 오프셋을 구하는 +교정 창을 열거나 닫습니다. + + + 2단계: 선택한 x-범위를 마스킹하고 다항식 보간으로 +대체합니다 (예: 아티팩트 제거). + + + 그래프 위에서 마우스로 직접 마스킹 범위를 +설정/표시하는 기능을 활성화합니다. + + + 마스킹 범위를 보간하는 데 사용하는 다항식 +차수(0-5). 클수록 더 유연한 곡선. + + + 마스킹 범위 목록(가로축의 시작-끝)입니다. +하나를 선택하면 강조 표시되며, .mas +파일을 드롭하여 범위를 로드합니다. + + + 목록에서 선택한 마스킹 범위를 삭제합니다. + + + 이 프로파일의 모든 마스킹 범위를 삭제합니다. + + + 3단계: Savitzky-Golay 필터로 프로파일을 평활화합니다. + + + Savitzky-Golay 창 반폭(한쪽의 +점 개수). 클수록 평활화가 강해집니다. + + + Savitzky-Golay 다항식 차수(0-5). +높을수록 피크는 보존되나 평활화는 약해집니다. + + + 단계 4: FFT 대역 통과 필터를 적용하여 +불필요한 주파수 성분을 억제합니다. + + + 고역 통과 필터 활성화: 임계값 아래의 저주파 +(장주기) 성분을 제거합니다. + + + 고역 통과 차단 주파수(단위: +1/[가로축 단위]); 이보다 낮은 성분이 +제거됩니다. 범위는 데이터에 맞춰 조정됩니다. + + + 저역 통과 필터 활성화: 임계값 위의 고주파 +(단주기 잡음) 성분을 제거합니다. + + + 저역 통과 차단 주파수(단위: +1/[가로축 단위]); 이보다 높은 성분이 +제거됩니다. 범위는 데이터에 맞춰 조정됩니다. + + + 단계 5: 프로파일에서 Kalpha2 성분을 +제거합니다(선원이 X선 Kalpha1 +선일 때만). + + + 단계 6: 프로파일에서 백그라운드 곡선을 뺍니다. + + + 수동/자동으로 배치한 점들을 지나는 +B-스플라인 곡선으로 백그라운드를 정의합니다. + + + 다른 프로파일을 뺄 참조 백그라운드로 사용합니다. + + + 지정한 개수의 백그라운드 점을 +프로파일을 따라 자동으로 배치합니다. + + + 자동 검출 / B-스플라인 피팅에 사용하는 +백그라운드 점 개수(3-50). + + + 참조 백그라운드로 사용할 불러온 +프로파일을 선택합니다. + + + 빼기 전에 참조 백그라운드에 +곱하는 배율입니다. + + + 그래프에 백그라운드 곡선을 표시/숨김합니다 +(백그라운드 빼기가 켜져 있어야 함). + + + 단계 7: 선택한 x 범위 내의 강도를 +목표값으로 규격화합니다. + + + 범위 내 평균 강도가 목표값과 같아지도록 +규격화합니다. + + + 범위 내 최대 강도가 목표값과 같아지도록 +규격화합니다. + + + 규격화 계산에 사용하는 범위의 +하한(가로축 단위)입니다. + + + 규격화 계산에 사용하는 범위의 +상한(가로축 단위)입니다. + + + 범위의 평균/최대값을 맞출 +목표 강도값(1-100000)입니다. + + + 현재 처리 설정을 모든 프로파일에 적용합니다 +(백그라운드 설정은 제외). + + + 선원 가로축 설정(축 종류 2theta/d/에너지/TOF, +선원, 파장, 취출각)을 편집합니다. +'Change'로 적용합니다. + + + 편집한 가로축 선원 설정(과 노출 시간)을 +선택한 프로파일에 적용합니다. + + + 프로파일 전체를 가로축을 따라 +일정량만큼 이동합니다. + + + 프로파일을 가로축을 따라 이동할 +양(가로축 단위)입니다. + + + 세로축에서 강도를 초당 카운트(CPS)로 변환할 때 +사용하는 노출 시간(초)입니다. + + + 연산 모드: 선택한 여러 프로파일을 +평균합니다(오차 전파 포함). + + + 연산 모드: 하나의 프로파일을 상수값과 +결합합니다(덧셈 또는 곱셈). + + + 연산 모드: 선택한 두 프로파일 간에 ++, -, * 또는 / 를 수행합니다. + + + 연산으로 덧셈(+)을 선택합니다. + + + 연산으로 뺄셈(-)을 선택합니다. + + + 연산으로 곱셈을 선택합니다(버튼에는 +기호가 표시되지 않으며, 곱셈 연산자입니다). + + + 연산으로 나눗셈을 선택합니다(버튼에는 +기호가 표시되지 않으며, 나눗셈 연산자입니다). + + + 'Profile and value' 모드에서 프로파일과 +결합하는 상수값입니다. + + + 연산의 첫 번째(주) 프로파일을 선택합니다. +평균 모드에서는 다중 선택이 가능합니다. + + + 두 프로파일 연산에서 두 번째 프로파일을 선택합니다. + + + 새로 생성되는 결과 프로파일에 부여하는 +이름(끝의 번호는 계산할 때마다 +자동으로 증가합니다). + + + 선택한 연산을 수행하고 +결과를 새 프로파일로 추가합니다. + + diff --git a/PDIndexer/FormProfileSetting.pt.resx b/PDIndexer/FormProfileSetting.pt.resx new file mode 100644 index 0000000..4a2bde0 --- /dev/null +++ b/PDIndexer/FormProfileSetting.pt.resx @@ -0,0 +1,495 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Marcar + + + Cor + + + Perfil + + + Cor da linha + + + Largura da linha + + + Comentário + + + Nome do perfil + + + Propriedades básicas + + + Ordem + + + N.º do ponto + + + Mostrar perfil de fundo + + + Detecção automática + + + N.º do ponto + + + Referência + + + Curva B-Spline + + + Tempo de exposição + + + 3. Suavização + + + 6. Fundo + + + Excluir + + + Alterar + + + unidade horizontal + + + Deslocar + + + Configuração do eixo horizontal + + + (para o modo CPS) + + + s + + + Configuração do eixo vertical + + + intensidade entre + + + Máximo + + + Média + + + (unidade horizontal) + + + Excluir tudo + + + 1. Offset de 2θ (para difratometria dispersiva em ângulo) + + + Redefinir + + + Calibração usando um padrão interno + + + 2. Máscara e interpolação + + + Definir intervalo de mascaramento + + + Número de pontos de dados retirados de CADA lado do +intervalo mascarado para ajustar a interpolação (usado com a +ordem polinomial). Maior = janela de ajuste mais larga. + + + (cada lado) + + + Número de pontos de dados retirados de cada lado +do intervalo mascarado para ajustar a interpolação. + + + Salvar intervalos de mascaramento + + + Ler intervalos de máscara + + + N.º de pontos + + + Número de pontos de dados usados de cada lado +do intervalo mascarado para ajustar a interpolação. + + + Excluir tudo + + + Grau do polinômio + + + Excluir + + + 4. Filtro passa-banda + + + Cortar alta freq. acima de + + + Cortar baixa freq. abaixo de + + + 5. Remover Kα2 (se Kα1 for usado como fonte de raios X) + + + 7. Normalizar intensidade + + + para + + + Aplicar a todos os perfis (sem ajuste de fundo) + + + Processamento de perfil + + + Ajuste de eixo + + + Média + + + Perfil e valor + + + Dois perfis + + + Calcular + + + Nome de saída do perfil + + + Operador de perfis + + + Parâmetros de perfil + + + Lista de perfis carregados. Selecione uma linha para +editá-la abaixo; a caixa de seleção alterna sua +exibição e a amostra mostra a cor da linha. + + + Nome de exibição do perfil selecionado +(mostrado em listas e legendas). + + + Comentário de texto livre armazenado com o perfil +selecionado; não afeta o processamento. + + + Define a cor da linha (plotagem) do perfil selecionado. + + + Define a largura da linha de plotagem do +perfil selecionado, em pontos (pt). + + + Exclui o perfil atualmente selecionado. + + + Exclui TODOS os perfis carregados (pede confirmação). + + + Move o perfil selecionado uma posição para cima na lista. + + + Move o perfil selecionado uma posição para baixo na lista. + + + Etapa 1: Aplicar um offset do ângulo 2theta +Delta(2theta) = c0 + c1*tan(theta) + +c2*tan^2(theta) (apenas dados dispersivos em ângulo). + + + Termo constante c0 do offset 2theta Delta(2theta) += c0 + c1*tan(theta) + c2*tan^2(theta), em graus. + + + Coeficiente c1 do termo tan(theta) +no offset 2theta, em graus. + + + Coeficiente c2 do termo tan^2(theta) +no offset 2theta, em graus. + + + Redefine os três coeficientes de offset 2theta +(c0, c1, c2) para zero. + + + Abre/fecha a janela de calibração para determinar +o offset 2theta a partir de um padrão interno. + + + Etapa 2: Mascarar intervalos x selecionados e substituí-los por +interpolação polinomial (p. ex., para remover artefatos). + + + Habilita definir/exibir intervalos de máscara +diretamente no gráfico com o mouse. + + + Grau do polinômio usado para interpolar nos +intervalos mascarados (0-5). Maior = curva mais flexível. + + + Lista de intervalos de máscara (início-fim no +eixo horizontal). Selecione um para destacá-lo; +arraste um arquivo .mas para carregar intervalos. + + + Exclui o intervalo de máscara selecionado na lista. + + + Exclui todos os intervalos de máscara deste perfil. + + + Etapa 3: Suavizar o perfil usando um filtro Savitzky-Golay. + + + Meia-largura da janela de Savitzky-Golay (pontos +de cada lado). Maior = suavização mais forte. + + + Ordem do polinômio de Savitzky-Golay (0-5). +Maior preserva os picos, mas suaviza menos. + + + Passo 4: Aplicar um filtro passa-banda FFT para +suprimir componentes de frequência indesejados. + + + Ativar um filtro passa-alta: remover componentes de +baixa frequência (longo período) abaixo do limiar. + + + Frequência de corte passa-alta (em +1/[unidade do eixo horizontal]); componentes abaixo +dela são removidos. O intervalo se adapta aos dados. + + + Ativar um filtro passa-baixa: remover componentes de +alta frequência (ruído de curto período) acima do limiar. + + + Frequência de corte passa-baixa (em +1/[unidade do eixo horizontal]); componentes acima +dela são removidos. O intervalo se adapta aos dados. + + + Passo 5: Remover a contribuição de Kalpha2 +do perfil (apenas quando a fonte +é uma linha de raios X Kalpha1). + + + Passo 6: Subtrair uma curva de fundo do perfil. + + + Definir o fundo como uma curva B-spline +que passa por pontos colocados manual/automaticamente. + + + Usar outro perfil como fundo de referência a subtrair. + + + Colocar automaticamente o número especificado +de pontos de fundo ao longo do perfil. + + + Número de pontos de fundo (3-50) usados +na autodetecção / ajuste B-spline. + + + Selecionar qual perfil carregado é +usado como fundo de referência. + + + Fator de escala multiplicado pelo +fundo de referência antes da subtração. + + + Mostrar/ocultar a curva de fundo no +gráfico (a subtração de fundo deve estar ativa). + + + Passo 7: Normalizar a intensidade dentro de +um intervalo x escolhido para um valor-alvo. + + + Normalizar de modo que a intensidade MÉDIA +no intervalo seja igual ao valor-alvo. + + + Normalizar de modo que a intensidade MÁXIMA +no intervalo seja igual ao valor-alvo. + + + Limite inferior (unidades do eixo horizontal) do +intervalo usado para calcular a normalização. + + + Limite superior (unidades do eixo horizontal) do +intervalo usado para calcular a normalização. + + + Valor de intensidade-alvo (1-100000) ao qual +a média/o máximo do intervalo é ajustado. + + + Aplicar as configurações de processamento atuais a +TODOS os perfis (exceto as configurações de fundo). + + + Editar as configurações de origem do eixo horizontal (tipo +de eixo 2theta/d/energia/TOF, fonte de radiação, +comprimento de onda, ângulo de saída). Aplicar com 'Change'. + + + Aplicar as configurações editadas de fonte do eixo horizontal +(e o tempo de exposição) ao perfil selecionado. + + + Deslocar todo o perfil ao longo do +eixo horizontal por uma quantidade fixa. + + + Quantidade para deslocar o perfil ao longo do +eixo horizontal (em unidades do eixo horizontal). + + + Tempo de exposição em segundos, usado para converter a intensidade +em contagens por segundo (CPS) no eixo vertical. + + + Modo operador: calcular a média de vários perfis +selecionados (com propagação de erros). + + + Modo operador: combinar um perfil com +um valor constante (somar ou multiplicar). + + + Modo operador: efetuar +, -, * ou +/ entre dois perfis selecionados. + + + Selecionar adição (+) como a operação. + + + Selecionar subtração (-) como a operação. + + + Selecionar multiplicação como a operação (o botão +não mostra símbolo; este é o operador de multiplicação). + + + Selecionar divisão como a operação (o botão +não mostra símbolo; este é o operador de divisão). + + + Valor constante combinado com o +perfil no modo 'Profile and value'. + + + Selecionar o primeiro perfil (principal) para a +operação; permite seleção múltipla no modo Média. + + + Selecionar o segundo perfil para operações de dois perfis. + + + Nome dado ao perfil de resultado recém-criado +(o número final é incrementado +automaticamente após cada cálculo). + + + Efetuar a operação selecionada e +adicionar o resultado como um novo perfil. + + diff --git a/PDIndexer/FormProfileSetting.resx b/PDIndexer/FormProfileSetting.resx index ad0b00c..7583e77 100644 --- a/PDIndexer/FormProfileSetting.resx +++ b/PDIndexer/FormProfileSetting.resx @@ -1130,10 +1130,10 @@ NoControl - 205, 3 + 159, 3 - 70, 25 + 81, 25 74 @@ -1824,10 +1824,10 @@ NoControl - 275, 3 + 242, 3 - 77, 25 + 110, 25 74 diff --git a/PDIndexer/FormProfileSetting.ru.resx b/PDIndexer/FormProfileSetting.ru.resx new file mode 100644 index 0000000..ee59958 --- /dev/null +++ b/PDIndexer/FormProfileSetting.ru.resx @@ -0,0 +1,495 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Выбор + + + Цвет + + + Профиль + + + Цвет линии + + + Ширина линии + + + Комментарий + + + Название профиля + + + Основные сведения + + + Порядок + + + № точки + + + Показать профиль фона + + + Автоопределение + + + № точки + + + Эталон + + + Кривая B-сплайна + + + Время экспозиции + + + 3. Сглаживание + + + 6. Фон + + + Удалить + + + Изменить + + + единица по горизонтали + + + Сдвиг + + + Настройка горизонтальной оси + + + (для режима CPS) + + + сек. + + + Настройка вертикальной оси + + + интенсивность между + + + Максимум + + + Среднее + + + (единица по горизонтали) + + + Удалить все + + + 1. 2θ-смещение (для угло-дисперсионной дифрактометрии) + + + Сбросить + + + Калибровка по внутреннему стандарту + + + 2. Маскирование и интерполяция + + + Задать диапазон маскирования + + + Число точек данных, берущихся с КАЖДОЙ стороны +маскированного диапазона для подгонки интерполяции (используется с +порядком полинома). Больше = шире окно подгонки. + + + (с каждой стороны) + + + Число точек данных, берущихся с каждой стороны +маскированного диапазона для подгонки интерполяции. + + + Сохранить диапазоны маскирования + + + Загрузить диапазоны маскирования + + + Номер точки + + + Число точек данных, взятых с каждой стороны +маскируемого диапазона для подгонки интерполяции. + + + Удалить все + + + Степень полинома + + + Удалить + + + 4. Полосовой фильтр + + + Срезать высокие частоты выше + + + Срезать низкие частоты ниже + + + 5. Удалить Kα2 (если Kα1 используется как источник рентгеновского излучения) + + + 7. Нормировать интенсивность + + + до + + + Применить ко всем профилям (без настройки фона) + + + Обработка профиля + + + Настройка оси + + + Усреднение + + + Профиль и значение + + + Два профиля + + + Вычислить + + + Имя выходного профиля + + + Операции над профилями + + + Параметры профиля + + + Список загруженных профилей. Выберите строку для +редактирования ниже; флажок переключает отображение +графика, а образец показывает цвет линии. + + + Отображаемое имя выбранного профиля +(показывается в списках и легендах). + + + Произвольный текстовый комментарий, сохраняемый с +выбранным профилем; на обработку не влияет. + + + Задать цвет линии (графика) выбранного профиля. + + + Задать ширину линии графика +выбранного профиля, в пунктах (pt). + + + Удалить текущий выбранный профиль. + + + Удалить ВСЕ загруженные профили (с запросом подтверждения). + + + Переместить выбранный профиль на одну позицию вверх в списке. + + + Переместить выбранный профиль на одну позицию вниз в списке. + + + Шаг 1: Применить смещение угла 2theta +Delta(2theta) = c0 + c1*tan(theta) + +c2*tan^2(theta) (только для данных с угловой дисперсией). + + + Постоянный член c0 смещения 2theta Delta(2theta) += c0 + c1*tan(theta) + c2*tan^2(theta), в градусах. + + + Коэффициент c1 члена tan(theta) +в смещении 2theta, в градусах. + + + Коэффициент c2 члена tan^2(theta) +в смещении 2theta, в градусах. + + + Сбросить все три коэффициента смещения 2theta +(c0, c1, c2) на ноль. + + + Открыть/закрыть окно калибровки для определения +смещения 2theta по внутреннему стандарту. + + + Шаг 2: Замаскировать выбранные x-диапазоны и заменить их +полиномиальной интерполяцией (например, для удаления артефактов). + + + Включить задание/отображение диапазонов маскирования +непосредственно на графике с помощью мыши. + + + Степень полинома для интерполяции по +маскируемым диапазонам (0-5). Выше = гибче кривая. + + + Список диапазонов маскирования (начало-конец по +горизонтальной оси). Выберите один для выделения; +перетащите файл .mas для загрузки диапазонов. + + + Удалить диапазон маскирования, выбранный в списке. + + + Удалить все диапазоны маскирования этого профиля. + + + Шаг 3: Сгладить профиль с помощью фильтра Савицкого-Голея. + + + Полуширина окна Савицкого-Голея (точек +с каждой стороны). Больше = сильнее сглаживание. + + + Порядок полинома Савицкого-Голея (0-5). +Выше — лучше сохраняет пики, но меньше сглаживает. + + + Шаг 4: применить полосовой FFT-фильтр для +подавления нежелательных частотных составляющих. + + + Включить фильтр верхних частот: удалить низкочастотные +(длиннопериодные) составляющие ниже порога. + + + Частота среза фильтра верхних частот (в +1/[единица горизонтальной оси]); составляющие ниже +неё удаляются. Диапазон подстраивается под данные. + + + Включить фильтр нижних частот: удалить высокочастотные +(короткопериодный шум) составляющие выше порога. + + + Частота среза фильтра нижних частот (в +1/[единица горизонтальной оси]); составляющие выше +неё удаляются. Диапазон подстраивается под данные. + + + Шаг 5: удалить вклад Kalpha2 +из профиля (только когда источник — +рентгеновская линия Kalpha1). + + + Шаг 6: вычесть фоновую кривую из профиля. + + + Задать фон как B-сплайн-кривую +через вручную/автоматически расставленные точки. + + + Использовать другой профиль как опорный фон для вычитания. + + + Автоматически расставить заданное число +фоновых точек вдоль профиля. + + + Число фоновых точек (3-50), используемых +для автообнаружения / аппроксимации B-сплайном. + + + Выбрать, какой загруженный профиль +используется как опорный фон. + + + Масштабный коэффициент, на который умножается +опорный фон перед вычитанием. + + + Показать/скрыть фоновую кривую на +графике (вычитание фона должно быть включено). + + + Шаг 7: нормировать интенсивность в пределах +выбранного диапазона x к целевому значению. + + + Нормировать так, чтобы СРЕДНЯЯ интенсивность +в диапазоне равнялась целевому значению. + + + Нормировать так, чтобы МАКСИМАЛЬНАЯ интенсивность +в диапазоне равнялась целевому значению. + + + Нижняя граница (единицы горизонтальной оси) +диапазона для вычисления нормировки. + + + Верхняя граница (единицы горизонтальной оси) +диапазона для вычисления нормировки. + + + Целевое значение интенсивности (1-100000), к которому +масштабируется среднее/максимум диапазона. + + + Применить текущие настройки обработки ко +ВСЕМ профилям (настройки фона исключены). + + + Изменить настройки источника по горизонтальной оси (тип +оси 2theta/d/энергия/TOF, источник излучения, +длина волны, угол отбора). Применить кнопкой 'Change'. + + + Применить изменённые настройки источника горизонтальной оси +(и время экспозиции) к выбранному профилю. + + + Сдвинуть весь профиль вдоль +горизонтальной оси на фиксированную величину. + + + Величина сдвига профиля вдоль +горизонтальной оси (в единицах горизонтальной оси). + + + Время экспозиции в секундах, для пересчёта интенсивности +в отсчёты в секунду (CPS) на вертикальной оси. + + + Режим оператора: усреднить несколько выбранных +профилей (с распространением погрешностей). + + + Режим оператора: объединить один профиль с +постоянным значением (сложение или умножение). + + + Режим оператора: выполнить +, -, * или +/ между двумя выбранными профилями. + + + Выбрать сложение (+) как операцию. + + + Выбрать вычитание (-) как операцию. + + + Выбрать умножение как операцию (кнопка +не показывает символ; это оператор умножения). + + + Выбрать деление как операцию (кнопка +не показывает символ; это оператор деления). + + + Постоянное значение, объединяемое с +профилем в режиме 'Profile and value'. + + + Выбрать первый (основной) профиль для +операции; в режиме усреднения допускается множественный выбор. + + + Выбрать второй профиль для операций с двумя профилями. + + + Имя, присваиваемое вновь созданному профилю +результата (завершающий номер +автоматически увеличивается после каждого вычисления). + + + Выполнить выбранную операцию и +добавить результат как новый профиль. + + diff --git a/PDIndexer/FormProfileSetting.zh-Hans.resx b/PDIndexer/FormProfileSetting.zh-Hans.resx new file mode 100644 index 0000000..1f44546 --- /dev/null +++ b/PDIndexer/FormProfileSetting.zh-Hans.resx @@ -0,0 +1,495 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 选择 + + + 颜色 + + + 谱线 + + + 线条颜色 + + + 线条宽度 + + + 注释 + + + 谱线名称 + + + 基本信息 + + + 阶数 + + + 点编号 + + + 显示背景谱线 + + + 自动检测 + + + 点编号 + + + 参考 + + + B样条曲线 + + + 曝光时间 + + + 3. 平滑 + + + 6. 背景扣除 + + + 删除 + + + 更改 + + + 横轴单位 + + + 平移 + + + 横轴设置 + + + (用于CPS模式) + + + 秒 + + + 纵轴设置 + + + 范围内强度 + + + 最大值 + + + 平均值 + + + (横轴单位) + + + 全部删除 + + + 1. 2θ 偏移 (用于角度色散衍射) + + + 重置 + + + 使用内标进行校准 + + + 2. 掩模与插值 + + + 设置掩模范围 + + + 用于拟合插值时从掩模范围每一侧分别选取的 +数据点数(与多项式阶数配合使用)。 +数值越大,拟合窗口越宽。 + + + (每侧) + + + 从掩模范围每一侧分别选取用于 +拟合插值的数据点数。 + + + 保存掩模范围 + + + 读取掩膜范围 + + + 数据点数 + + + 用于拟合插值时，从掩膜范围两侧 +各取的数据点数。 + + + 全部删除 + + + 多项式次数 + + + 删除 + + + 4. 带通滤波 + + + 切除高频 (高于右值) + + + 切除低频 (低于右值) + + + 5. 去除 Kα2 (若以 Kα1 作为 X射线源) + + + 7. 强度归一化 + + + 归一化到 + + + 应用于所有谱线 (不含背景设置) + + + 谱线处理 + + + 轴设置 + + + 平均 + + + 谱线与数值 + + + 两条谱线 + + + 计算 + + + 输出谱线的名称 + + + 谱线运算 + + + 谱线参数 + + + 已加载谱线的列表。选择某行可在 +下方编辑；复选框切换其绘图显示， +色块显示其线条颜色。 + + + 所选谱线的显示名称 +(显示于列表和图例中)。 + + + 随所选谱线一同保存的自由文本 +注释；不影响处理。 + + + 设置所选谱线的线条 (绘图) 颜色。 + + + 设置所选谱线的绘图线宽， +以点 (pt) 为单位。 + + + 删除当前所选谱线。 + + + 删除所有已加载的谱线 (会要求确认)。 + + + 将所选谱线在列表中上移一位。 + + + 将所选谱线在列表中下移一位。 + + + 步骤 1: 应用 2theta 角偏移 +Delta(2theta) = c0 + c1*tan(theta) + +c2*tan^2(theta) (仅限角色散数据)。 + + + 2theta 偏移 Delta(2theta) += c0 + c1*tan(theta) + c2*tan^2(theta) 的常数项 c0，单位为度。 + + + 2theta 偏移中 tan(theta) 项的 +系数 c1，单位为度。 + + + 2theta 偏移中 tan^2(theta) +项的系数 c2，单位为度。 + + + 将全部三个 2theta 偏移系数 +(c0, c1, c2) 重置为零。 + + + 打开/关闭校准窗口，以 +从内标确定 2theta 偏移。 + + + 步骤 2: 掩膜所选 x 范围并以 +多项式插值替换 (如用于去除伪影)。 + + + 启用直接在图上用鼠标 +设置/显示掩膜范围。 + + + 用于在掩膜范围内插值的多项式次数 +(0-5)。越高 = 曲线越灵活。 + + + 掩膜范围列表 (横轴上的 +起始-终止)。选择其一可将其 +高亮；拖入 .mas 文件以加载范围。 + + + 删除列表中所选的掩膜范围。 + + + 删除此谱线的所有掩膜范围。 + + + 步骤 3: 使用 Savitzky-Golay 滤波器平滑谱线。 + + + Savitzky-Golay 窗口半宽（每侧的 +点数）。值越大平滑越强。 + + + Savitzky-Golay 多项式阶数（0-5）。 +越高越能保留峰形，但平滑越弱。 + + + 步骤4：应用 FFT 带通滤波器以 +抑制不需要的频率成分。 + + + 启用高通滤波器：去除低于阈值的 +低频（长周期）成分。 + + + 高通截止频率（单位为 +1/[横轴单位]）；低于该值的成分 +将被去除。范围随数据自动调整。 + + + 启用低通滤波器：去除高于阈值的 +高频（短周期噪声）成分。 + + + 低通截止频率（单位为 +1/[横轴单位]）；高于该值的成分 +将被去除。范围随数据自动调整。 + + + 步骤5：从谱线中剥离 Kalpha2 成分 +（仅当光源为 X 射线 Kalpha1 +谱线时）。 + + + 步骤6：从谱线中扣除背景曲线。 + + + 将背景定义为通过手动/自动放置 +的点的 B 样条曲线。 + + + 使用另一条谱线作为参考背景进行扣除。 + + + 沿谱线自动放置指定数量的 +背景点。 + + + 用于自动检测 / B 样条拟合的 +背景点数量（3-50）。 + + + 选择以哪条已载入的谱线 +作为参考背景。 + + + 扣除前与参考背景相乘的 +比例系数。 + + + 在图上显示/隐藏背景曲线 +（须已启用背景扣除）。 + + + 步骤7：将所选 x 范围内的强度 +归一化到目标值。 + + + 归一化使该范围内的平均强度 +等于目标值。 + + + 归一化使该范围内的最大强度 +等于目标值。 + + + 用于计算归一化的范围的 +下限（横轴单位）。 + + + 用于计算归一化的范围的 +上限（横轴单位）。 + + + 范围的平均/最大强度被缩放到的 +目标强度值（1-100000）。 + + + 将当前处理设置应用到 +所有谱线（不含背景设置）。 + + + 编辑光源横轴设置（横轴类型 +2theta/d/能量/TOF、光源、 +波长、出射角）。用“Change”应用。 + + + 将编辑后的横轴光源设置 +（及曝光时间）应用到所选谱线。 + + + 将整条谱线沿横轴 +平移固定的量。 + + + 谱线沿横轴的平移量 +（横轴单位）。 + + + 曝光时间（秒），用于将强度换算为 +纵轴上的每秒计数（CPS）。 + + + 运算模式：对所选的多条谱线 +求平均（含误差传播）。 + + + 运算模式：将一条谱线与 +一个常数值组合（加或乘）。 + + + 运算模式：在两条所选谱线之间 +执行 +、-、* 或 /。 + + + 选择加法（+）作为运算。 + + + 选择减法（-）作为运算。 + + + 选择乘法作为运算（按钮上 +不显示符号；此为乘法运算符）。 + + + 选择除法作为运算（按钮上 +不显示符号；此为除法运算符）。 + + + 在“Profile and value”模式下与谱线 +进行运算的常数值。 + + + 选择运算的第一（主）谱线； +在平均模式下允许多选。 + + + 选择双谱线运算中的第二条谱线。 + + + 为新生成的结果谱线指定的名称 +（每次计算后末尾的编号 +自动递增）。 + + + 执行所选运算并将结果 +作为新谱线添加。 + + diff --git a/PDIndexer/FormProfileSetting.zh-Hant.resx b/PDIndexer/FormProfileSetting.zh-Hant.resx new file mode 100644 index 0000000..2b98d85 --- /dev/null +++ b/PDIndexer/FormProfileSetting.zh-Hant.resx @@ -0,0 +1,495 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 勾選 + + + 顏色 + + + 輪廓 + + + 線條顏色 + + + 線條寬度 + + + 註解 + + + 輪廓名稱 + + + 基本屬性 + + + 階數 + + + 點編號 + + + 顯示背景輪廓 + + + 自動偵測 + + + 點編號 + + + 參考 + + + B-Spline 曲線 + + + 曝光時間 + + + 3. 平滑化 + + + 6. 背景 + + + 刪除 + + + 變更 + + + 橫軸單位 + + + 平移 + + + 橫軸設定 + + + (用於 CPS 模式) + + + 秒 + + + 縱軸設定 + + + 強度範圍 + + + 最大值 + + + 平均值 + + + (橫軸單位) + + + 全部刪除 + + + 1. 2θ 偏移 (用於角度色散繞射) + + + 重設 + + + 使用內部標準校正 + + + 2. 遮罩與內插 + + + 設定遮罩範圍 + + + 從遮罩範圍兩側各自取用以擬合內插的資料 +點數（與多項式階數搭配使用）。數值越大 += 擬合視窗越寬。 + + + (各側) + + + 從遮罩範圍兩側各自取用 +以擬合內插的資料點數。 + + + 儲存遮罩範圍 + + + 讀取遮罩範圍 + + + 點數 + + + 從遮罩範圍兩側各取用於擬合 +內插的資料點數。 + + + 全部刪除 + + + 多項式次數 + + + 刪除 + + + 4. 帶通濾波器 + + + 截除高頻 (大於右值) + + + 截除低頻 (小於右值) + + + 5. 移除 Kα2 (若使用 Kα1 作為 X射線源) + + + 7. 強度正規化 + + + 正規化至 + + + 套用至所有圖譜 (不含背景設定) + + + 圖譜處理 + + + 座標軸設定 + + + 平均化 + + + 圖譜與數值 + + + 兩圖譜間 + + + 計算 + + + 輸出圖譜的名稱 + + + 圖譜運算 + + + 圖譜參數 + + + 已載入圖譜的清單。選取一列即可 +在下方編輯；核取方塊切換其顯示， +色塊顯示其線條顏色。 + + + 所選圖譜的顯示名稱 +(顯示於清單與圖例中)。 + + + 與所選圖譜一併儲存的自由文字 +註解；不影響處理。 + + + 設定所選圖譜的線條 (繪圖) 顏色。 + + + 設定所選圖譜的繪圖線條寬度， +單位為點 (pt)。 + + + 刪除目前所選的圖譜。 + + + 刪除所有已載入的圖譜 (會要求確認)。 + + + 將所選圖譜在清單中上移一個位置。 + + + 將所選圖譜在清單中下移一個位置。 + + + 步驟 1：套用 2theta 角度偏移 +Delta(2theta) = c0 + c1*tan(theta) + +c2*tan^2(theta) (僅限角度分散資料)。 + + + 2theta 偏移 Delta(2theta) += c0 + c1*tan(theta) + c2*tan^2(theta) 的常數項 c0，單位為度。 + + + 2theta 偏移中 tan(theta) 項的 +係數 c1，單位為度。 + + + 2theta 偏移中 tan^2(theta) +項的係數 c2，單位為度。 + + + 將三個 2theta 偏移係數 +(c0, c1, c2) 全部重設為零。 + + + 開啟/關閉校正視窗，以從內部 +標準決定 2theta 偏移。 + + + 步驟 2：遮罩所選 x 範圍並以多項式 +內插取代 (例如用於移除假影)。 + + + 啟用以滑鼠直接在圖形上 +設定/顯示遮罩範圍。 + + + 用於內插遮罩範圍的多項式次數 +(0-5)。越高 = 曲線越靈活。 + + + 遮罩範圍清單 (橫軸上的起點-終點)。 +選取一項以將其強調顯示；拖放 .mas +檔案以載入範圍。 + + + 刪除清單中所選的遮罩範圍。 + + + 刪除此圖譜的所有遮罩範圍。 + + + 步驟 3：使用 Savitzky-Golay 濾波器平滑圖譜。 + + + Savitzky-Golay 視窗半寬（每側 +的點數）。越大＝平滑化越強。 + + + Savitzky-Golay 多項式次數（0-5）。 +越高越能保留峰形，但平滑化較弱。 + + + 步驟 4：套用 FFT 帶通濾波器以 +抑制不需要的頻率成分。 + + + 啟用高通濾波器：移除低於閾值的低頻 +（長週期）成分。 + + + 高通截止頻率（單位為 +1/[橫軸單位]）；低於此值的成分 +會被移除。範圍會依資料自動調整。 + + + 啟用低通濾波器：移除高於閾值的高頻 +（短週期雜訊）成分。 + + + 低通截止頻率（單位為 +1/[橫軸單位]）；高於此值的成分 +會被移除。範圍會依資料自動調整。 + + + 步驟 5：從輪廓中去除 Kalpha2 成分 +（僅當輻射源為 X射線 Kalpha1 譜線 +時適用）。 + + + 步驟 6：從輪廓中扣除背景曲線。 + + + 將背景定義為通過手動／自動放置之 +點的 B-spline 曲線。 + + + 使用另一個輪廓作為要扣除的參考背景。 + + + 沿著輪廓自動放置指定數量的 +背景點。 + + + 自動偵測／B-spline 擬合所用的 +背景點數量（3-50）。 + + + 選擇要以哪一個已載入的輪廓 +作為參考背景。 + + + 扣除前乘到參考背景上的 +比例因子。 + + + 在圖上顯示／隱藏背景曲線 +（須啟用背景扣除）。 + + + 步驟 7：在所選 x 範圍內將強度 +正規化至目標值。 + + + 進行正規化，使範圍內的平均強度 +等於目標值。 + + + 進行正規化，使範圍內的最大強度 +等於目標值。 + + + 用於計算正規化之範圍的下限 +（橫軸單位）。 + + + 用於計算正規化之範圍的上限 +（橫軸單位）。 + + + 範圍的平均／最大值要縮放至的 +目標強度值（1-100000）。 + + + 將目前的處理設定套用至 +所有輪廓（不含背景設定）。 + + + 編輯輻射源的橫軸設定（軸類型 +2theta/d/能量/TOF、輻射源、波長、取出角）。 +以「Change」套用。 + + + 將編輯後的橫軸輻射源設定（及曝光時間） +套用至所選輪廓。 + + + 將整個輪廓沿橫軸方向 +平移固定量。 + + + 輪廓沿橫軸方向的平移量 +（橫軸單位）。 + + + 曝光時間（秒），用於將強度換算為 +縱軸上的每秒計數（CPS）。 + + + 運算模式：對多個所選輪廓 +取平均（含誤差傳播）。 + + + 運算模式：將一個輪廓與 +常數值結合（加或乘）。 + + + 運算模式：在兩個所選輪廓之間 +進行 +、-、* 或 /。 + + + 選擇加法（+）作為運算。 + + + 選擇減法（-）作為運算。 + + + 選擇乘法作為運算（按鈕 +不顯示符號；這是乘法運算子）。 + + + 選擇除法作為運算（按鈕 +不顯示符號；這是除法運算子）。 + + + 在「Profile and value」模式下 +與輪廓結合的常數值。 + + + 選擇運算的第一個（主要）輪廓； +在平均模式下可多選。 + + + 選擇雙輪廓運算的第二個輪廓。 + + + 給予新建立之結果輪廓的名稱 +（每次計算後末尾的編號 +會自動遞增）。 + + + 執行所選運算並將結果 +新增為一個新輪廓。 + + diff --git a/PDIndexer/FormSequentialAnalysis.cs b/PDIndexer/FormSequentialAnalysis.cs index a51e9af..428c9b7 100644 --- a/PDIndexer/FormSequentialAnalysis.cs +++ b/PDIndexer/FormSequentialAnalysis.cs @@ -46,7 +46,7 @@ private void buttonExecute_Click(object sender, EventArgs e) { if (formMain == null || formMain.formFitting == null || formMain.formFitting.Visible == false) { - MessageBox.Show("Fitting Difraction Peak フォームを立ち上げ、解析したいピークをチェックした状態で実行してください."); + MessageBox.Show(PdiText.OpenFittingForm); //260625Cl 多言語化(旧 日英混在 + Difraction typo を英語 canonical 化) return; } if (formMain.dataSet.DataTableProfile.Items.Count < 4) diff --git a/PDIndexer/FormSequentialAnalysis.de.resx b/PDIndexer/FormSequentialAnalysis.de.resx new file mode 100644 index 0000000..0b6501e --- /dev/null +++ b/PDIndexer/FormSequentialAnalysis.de.resx @@ -0,0 +1,236 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Ausführen + + + Autom. speichern + + + Autom. speichern + + + d-Wert (Å) + + + Autom. speichern + + + FWHM (Grad) + + + Autom. speichern + + + Intensität + + + Autom. speichern + + + Gitterkonstanten (Å, °) + + + Autom. speichern + + + Druck (GPa) + + + Autom. speichern + + + Singh-Gleichung + + + Kopieren + + + Speichern + + + Schleife + + + Toleranzfaktor (gibt NaN aus, +wenn die Volumenänderung diesen +Wert bei der seriellen Analyse überschreitet) + + + Analyse ab der angegebenen +Nummer ausführen +(Hinweis: die erste ist 0) + + + Festlegen + + + Speicherverzeichnis + + + Serielle Analyse + + + Führt die serielle Analyse aus: passt jedes geladene +Profil nacheinander an und tabelliert 2theta, d-Wert, +FWHM, Intensität, Gitterkonstanten und Druck. +Erfordert das geöffnete Fitting-Fenster mit markierten Reflexen. + + + Kopiert die Tabelle der aktiven Registerkarte in +die Zwischenablage (tabulatorgetrennt). + + + Speichert die Tabelle der aktiven Registerkarte als CSV-Datei. + + + Startet die Analyse ab der rechts eingestellten +Profilnummer statt beim ersten Profil +(das erste Profil hat die Nummer 0). + + + Profilindex, ab dem gestartet wird (ganze Zahl, Minimum 1); +nur aktiv, wenn 'Ab Nummer starten' markiert ist. + + + Beim Start ab einer Nummer werden nach Erreichen +des Endes auch die übersprungenen früheren Profile +(0 ... Start-1) verarbeitet, mit Umlauf. + + + Verwirft eine Anpassung (gibt NaN aus), wenn sich das +verfeinerte Zellvolumen vom Anfangswert um mehr als +den rechts angegebenen Toleranzfaktor ändert. + + + Zulässige Zellvolumenänderung in Prozent +(0-100 %); Anpassungen darüber werden verworfen. + + + Speichert die 2theta-Ergebnisse nach der Analyse automatisch +als '*_2theta.csv' im gewählten Verzeichnis. + + + Speichert die d-Wert-Ergebnisse nach der +Analyse automatisch als '*_d.csv'. + + + Speichert die FWHM-Ergebnisse (Halbwertsbreite) +automatisch als '*_fwhm.csv'. + + + Speichert die Ergebnisse der integrierten Intensität +automatisch als '*_intensity.csv'. + + + Speichert die Gitterkonstanten-Ergebnisse +(mit Fehlern) automatisch als '*_cell.csv'. + + + Speichert die Druck-Ergebnisse automatisch als '*_pressure.csv'. + + + Speichert die Parameter der Singh-Gleichung +automatisch als '*_Singh.csv'. + + + Wählt den Ordner, in den die automatisch gespeicherten CSV-Dateien geschrieben werden. + + + Zeigt den Zielordner für automatisch gespeicherte +Dateien; mit der Schaltfläche 'Festlegen' einstellen. + + + Peak-Positionen 2theta je Profil +(Grad), eine Zeile pro Profil. + + + d-Werte je Profil (Angstrom). + + + Peak-FWHM je Profil (Halbwertsbreite, Grad). + + + Integrierte Peak-Intensitäten je Profil. + + + Verfeinertes Zellvolumen und Gitterkonstanten a-gamma +je Profil mit ihren Fehlern (Angstrom, Grad). + + + Druck je Profil (GPa), abgeleitet aus der +Zustandsgleichung des gewählten Standardmaterials. + + + Parameter der Singh-Gleichung (d0, Psi_max, t/6*G_hkl), +verfeinert aus den Profilen der Spannungsanalyse. + + + Diagramm der angepassten Singh-Gleichung: +d-Wert vs. Azimutwinkel Psi (0-360 Grad). + + + Wechselt zwischen den Ergebniskategorien (2theta / d / +FWHM / Intensität / Zelle / Druck / Singh); +Kopieren und Speichern wirken auf die aktuell ausgewählte Registerkarte. + + diff --git a/PDIndexer/FormSequentialAnalysis.es.resx b/PDIndexer/FormSequentialAnalysis.es.resx new file mode 100644 index 0000000..ebfc19e --- /dev/null +++ b/PDIndexer/FormSequentialAnalysis.es.resx @@ -0,0 +1,236 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Ejecutar + + + Guardado automático + + + Guardado automático + + + Distancia interplanar (Å) + + + Guardado automático + + + FWHM (grados) + + + Guardado automático + + + Intensidad + + + Guardado automático + + + Constantes de celda (Å, °) + + + Guardado automático + + + Presión (GPa) + + + Guardado automático + + + Ecuación de Singh + + + Copiar + + + Guardar + + + Bucle + + + Factor de tolerancia (genera NaN +si el cambio de volumen supera el +valor durante el análisis secuencial) + + + Ejecutar el análisis desde +el número especificado +(nota: el primero es 0) + + + Establecer + + + Directorio de guardado + + + Análisis secuencial + + + Ejecuta el análisis secuencial: ajusta cada perfil +cargado por turno y tabula 2theta, distancia interplanar, +FWHM, intensidad, constantes de celda y presión. +Requiere la ventana de ajuste abierta con los picos marcados. + + + Copia la tabla de la pestaña activa al +portapapeles (separada por tabulaciones). + + + Guarda la tabla de la pestaña activa en un archivo CSV. + + + Inicia el análisis desde el número de perfil +establecido a la derecha en lugar del primero +(el primer perfil es el número 0). + + + Índice de perfil desde el que iniciar (entero, mínimo 1); +activo solo cuando 'iniciar desde número' está marcado. + + + Al iniciar desde un número, procesa también +los perfiles anteriores omitidos (0 ... inicio-1) +tras llegar al final, con vuelta al principio. + + + Rechaza un ajuste (genera NaN) cuando el volumen +de celda refinado cambia respecto al valor inicial +más del factor de tolerancia indicado a la derecha. + + + Cambio permitido del volumen de celda en porcentaje +(0-100%); los ajustes que lo superen se descartan. + + + Guarda automáticamente los resultados de 2theta en +'*_2theta.csv' en el directorio elegido tras el análisis. + + + Guarda automáticamente los resultados de la distancia +interplanar en '*_d.csv' tras el análisis. + + + Guarda automáticamente los resultados de FWHM (anchura +a media altura) en '*_fwhm.csv'. + + + Guarda automáticamente los resultados de intensidad +integrada en '*_intensity.csv'. + + + Guarda automáticamente los resultados de las constantes +de red (con errores) en '*_cell.csv'. + + + Guarda automáticamente los resultados de presión en '*_pressure.csv'. + + + Guarda automáticamente los parámetros de la ecuación +de Singh en '*_Singh.csv'. + + + Elige la carpeta donde se escriben los archivos CSV guardados automáticamente. + + + Muestra la carpeta de destino de los archivos guardados +automáticamente; se establece con el botón 'Establecer'. + + + Posiciones de pico 2theta por perfil +(grados), una fila por perfil. + + + Distancias interplanares por perfil (Angstrom). + + + FWHM de pico por perfil (anchura a media altura, grados). + + + Intensidades de pico integradas por perfil. + + + Volumen de celda refinado y constantes de red a-gamma +por perfil con sus errores (Angstrom, grados). + + + Presión por perfil (GPa) derivada de la +ecuación de estado del material estándar seleccionado. + + + Parámetros de la ecuación de Singh (d0, Psi_max, t/6*G_hkl) +refinados a partir de los perfiles del análisis de tensiones. + + + Gráfico de la ecuación de Singh ajustada: +distancia interplanar vs. ángulo azimutal Psi (0-360 grados). + + + Cambia entre categorías de resultados (2theta / d / +FWHM / intensidad / celda / presión / Singh); +Copiar y Guardar actúan sobre la pestaña seleccionada. + + diff --git a/PDIndexer/FormSequentialAnalysis.fr.resx b/PDIndexer/FormSequentialAnalysis.fr.resx new file mode 100644 index 0000000..7464c22 --- /dev/null +++ b/PDIndexer/FormSequentialAnalysis.fr.resx @@ -0,0 +1,236 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Exécuter + + + Enreg. auto. + + + Enreg. auto. + + + distance interréticulaire (Å) + + + Enreg. auto. + + + FWHM (°) + + + Enreg. auto. + + + Intensité + + + Enreg. auto. + + + Paramètres de maille (Å, °) + + + Enreg. auto. + + + Pression (GPa) + + + Enreg. auto. + + + Équation de Singh + + + Copier + + + Enregistrer + + + Boucle + + + Facteur de tolérance (sortie NaN +si la variation de volume dépasse la +valeur lors de l'analyse séquentielle) + + + Exécuter l'analyse à partir +du numéro spécifié +(note : le premier est 0) + + + Définir + + + Répertoire d'enregistrement + + + Analyse séquentielle + + + Lance l'analyse séquentielle : ajuste chaque profil +chargé tour à tour et tabule 2theta, distance interréticulaire, +FWHM, intensité, paramètres de maille et pression. +Nécessite la fenêtre Fitting ouverte avec les réflexions cochées. + + + Copie la table de l'onglet actif dans le +presse-papiers (séparé par tabulations). + + + Enregistre la table de l'onglet actif dans un fichier CSV. + + + Démarre l'analyse à partir du numéro de +profil défini à droite au lieu du premier +(le premier profil porte le numéro 0). + + + Index du profil de départ (entier, minimum 1) ; +actif uniquement quand « démarrer au numéro » est coché. + + + En démarrant à un numéro, traite aussi +les profils antérieurs ignorés (0 ... départ-1) +après avoir atteint la fin, avec rebouclage. + + + Rejette un ajustement (sortie NaN) lorsque le +volume de maille affiné varie de la valeur initiale +de plus que le facteur de tolérance à droite. + + + Variation de volume de maille admise en pourcentage +(0-100 %) ; les ajustements la dépassant sont écartés. + + + Enregistre automatiquement les résultats 2theta dans +'*_2theta.csv' du répertoire choisi après l'analyse. + + + Enregistre automatiquement les résultats de distance +interréticulaire dans '*_d.csv' après l'analyse. + + + Enregistre automatiquement les résultats FWHM (largeur +à mi-hauteur) dans '*_fwhm.csv'. + + + Enregistre automatiquement les résultats d'intensité +intégrée dans '*_intensity.csv'. + + + Enregistre automatiquement les résultats des paramètres +de maille (avec erreurs) dans '*_cell.csv'. + + + Enregistre automatiquement les résultats de pression dans '*_pressure.csv'. + + + Enregistre automatiquement les paramètres de +l'équation de Singh dans '*_Singh.csv'. + + + Choisit le dossier où sont écrits les fichiers CSV enregistrés automatiquement. + + + Affiche le dossier de destination des fichiers enregistrés +automatiquement ; définissez-le avec le bouton « Définir ». + + + Positions des pics 2theta par profil +(degrés), une ligne par profil. + + + Distances interréticulaires d par profil (Angstrom). + + + FWHM des pics par profil (largeur à mi-hauteur, degrés). + + + Intensités intégrées des pics par profil. + + + Volume de maille affiné et paramètres de maille a-gamma +par profil avec leurs erreurs (Angstrom, degrés). + + + Pression par profil (GPa) déduite de +l'équation d'état du matériau standard sélectionné. + + + Paramètres de l'équation de Singh (d0, Psi_max, t/6*G_hkl) +affinés à partir des profils d'analyse des contraintes. + + + Tracé de l'équation de Singh ajustée : +distance interréticulaire en fonction de l'azimut Psi (0-360 degrés). + + + Bascule entre les catégories de résultats (2theta / d / +FWHM / intensité / maille / pression / Singh) ; +Copier et Enregistrer agissent sur l'onglet sélectionné. + + diff --git a/PDIndexer/FormSequentialAnalysis.it.resx b/PDIndexer/FormSequentialAnalysis.it.resx new file mode 100644 index 0000000..9867b08 --- /dev/null +++ b/PDIndexer/FormSequentialAnalysis.it.resx @@ -0,0 +1,236 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Esegui + + + Salvataggio autom. + + + Salvataggio autom. + + + Distanza interpl. (Å) + + + Salvataggio autom. + + + FWHM (gradi) + + + Salvataggio autom. + + + Intensità + + + Salvataggio autom. + + + Parametri di cella (Å, °) + + + Salvataggio autom. + + + Pressione (GPa) + + + Salvataggio autom. + + + Equazione di Singh + + + Copia + + + Salva + + + Ciclo + + + Fattore di tolleranza (restituisce NaN +se la variazione di volume supera il +valore durante l'analisi sequenziale) + + + Esegui l'analisi dal +numero specificato +(nota: il primo è 0) + + + Imposta + + + Directory di salvataggio + + + Analisi sequenziale + + + Esegue l'analisi sequenziale: adatta in sequenza ogni +profilo caricato e tabula 2theta, distanza interplanare, +FWHM, intensità, parametri di cella e pressione. +Richiede la finestra Fitting aperta con i picchi selezionati. + + + Copia la tabella della scheda attiva negli +appunti (separata da tabulazioni). + + + Salva la tabella della scheda attiva in un file CSV. + + + Avvia l'analisi dal numero di profilo +impostato a destra anziché dal primo +(il primo profilo è il numero 0). + + + Indice del profilo da cui iniziare (intero, minimo 1); +abilitato solo quando 'avvia dal numero' è selezionato. + + + Avviando da un numero, elabora anche +i profili precedenti saltati (0 ... inizio-1) +dopo aver raggiunto la fine, con ripartenza ciclica. + + + Rifiuta un fit (restituisce NaN) quando il volume +di cella raffinato varia rispetto al valore iniziale +oltre il fattore di tolleranza indicato a destra. + + + Variazione del volume di cella consentita in percentuale +(0-100%); i fit che la superano vengono scartati. + + + Salva automaticamente i risultati 2theta in +'*_2theta.csv' nella directory scelta dopo l'analisi. + + + Salva automaticamente i risultati della distanza +interplanare in '*_d.csv' dopo l'analisi. + + + Salva automaticamente i risultati FWHM (larghezza +a metà altezza) in '*_fwhm.csv'. + + + Salva automaticamente i risultati dell'intensità +integrata in '*_intensity.csv'. + + + Salva automaticamente i risultati dei parametri +di cella (con errori) in '*_cell.csv'. + + + Salva automaticamente i risultati della pressione in '*_pressure.csv'. + + + Salva automaticamente i parametri dell'equazione +di Singh in '*_Singh.csv'. + + + Scegli la cartella in cui scrivere i file CSV salvati automaticamente. + + + Mostra la cartella di destinazione dei file salvati +automaticamente; impostala con il pulsante 'Imposta'. + + + Posizioni dei picchi 2theta per profilo +(gradi), una riga per profilo. + + + Distanze interplanari per profilo (Angstrom). + + + FWHM dei picchi per profilo (larghezza a metà altezza, gradi). + + + Intensità integrate dei picchi per profilo. + + + Volume di cella raffinato e parametri di cella per profilo +a-gamma con i loro errori (Angstrom, gradi). + + + Pressione per profilo (GPa) derivata dall' +equazione di stato del materiale standard selezionato. + + + Parametri dell'equazione di Singh (d0, Psi_max, t/6*G_hkl) +raffinati dai profili di analisi degli sforzi. + + + Grafico dell'equazione di Singh adattata +distanza interplanare vs. azimut Psi (0-360 gradi). + + + Passa da una categoria di risultati all'altra (2theta / d / +FWHM / intensità / cella / pressione / Singh); +Copia e Salva agiscono sulla scheda attualmente selezionata. + + diff --git a/PDIndexer/FormSequentialAnalysis.ja.resx b/PDIndexer/FormSequentialAnalysis.ja.resx index dd5b22a..0bd9c43 100644 --- a/PDIndexer/FormSequentialAnalysis.ja.resx +++ b/PDIndexer/FormSequentialAnalysis.ja.resx @@ -61,176 +61,62 @@ メイリオ, 9pt - - 5, 3 - - - 96, 28 - 実行 - - 743, 224 - - - 0, 62 - - - 751, 274 - - - 743, 246 - - - True - メイリオ, 9pt - - NoControl - - - 743, 22 - 自動保存 - - 815, 246 - d値 (Å) - - 815, 224 - - - True - メイリオ, 9pt - - NoControl - - - 815, 22 - 自動保存 - - 815, 246 - 半値全幅 (°) - - 815, 224 - - - True - メイリオ, 9pt - - NoControl - - - 815, 22 - 自動保存 - - 815, 246 - 積分強度 メイリオ, 9pt - - 815, 227 - - - True - - - NoControl - - - 0, 227 - - - 815, 19 - 自動保存 - - 815, 246 - 格子定数 (Å, °) メイリオ, 9pt - - 815, 227 - - - True - - - NoControl - - - 0, 227 - - - 815, 19 - 自動保存 - - 815, 246 - 圧力 (GPa) メイリオ, 9pt - - 815, 227 - - - True - - - NoControl - - - 0, 227 - - - 815, 19 - 自動保存 - - 815, 246 - Singhの式 @@ -238,99 +124,33 @@ メイリオ, 9pt - - 4, 5, 4, 5 - - - 552, 227 - - - True - - - 0, 227 - - - 552, 19 - 自動保存 - - 552, 0 - - - 263, 246 - - - 751, 22 - メイリオ, 9pt - - 5, 31 - - - 54, 28 - コピー メイリオ, 9pt - - 59, 31 - - - 42, 28 - 保存 メイリオ, 9pt - - 569, 29 - - - 137, 25 - - - 0, 1, 0, 1 - - - 751, 62 - - - 486, 19 - - - 246, 5 - メイリオ, 8pt - - 249, 35 - - - 60, 21 - ループ メイリオ, 8pt - - 324, 4 - - - 159, 55 - 許容係数 (連続解析時に 体積変化がこの値を超えた @@ -339,12 +159,6 @@ メイリオ, 8pt - - 117, 3 - - - 126, 55 - 指定した番号のプロ ファイルから解析を @@ -353,33 +167,15 @@ メイリオ, 9pt - - 707, 29 - - - 42, 28 - 設定 メイリオ, 8pt - - 569, 6 - - - 0, 3, 0, 0 - - - 140, 20 - 自動保存時のディレクトリ - - 751, 358 - メイリオ, 10pt diff --git a/PDIndexer/FormSequentialAnalysis.ko.resx b/PDIndexer/FormSequentialAnalysis.ko.resx new file mode 100644 index 0000000..db72c5c --- /dev/null +++ b/PDIndexer/FormSequentialAnalysis.ko.resx @@ -0,0 +1,233 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 실행 + + + 자동 저장 + + + 자동 저장 + + + 면간 거리 (Å) + + + 자동 저장 + + + 자동 저장 + + + 적분 강도 + + + 자동 저장 + + + 격자 상수 (Å, °) + + + 자동 저장 + + + 압력 (GPa) + + + 자동 저장 + + + Singh의 식 + + + 복사 + + + 저장 + + + 루프 + + + 허용 계수 (연속 해석 중 부피 +변화가 이 값을 초과하면 +NaN을 출력) + + + 지정한 번호의 프로파일 +부터 해석 실행 +(주의: 첫 번째는 0) + + + 설정 + + + 저장할 디렉터리 + + + 연속 해석 + + + 연속 해석을 실행합니다. 읽어들인 모든 프로파일을 +순서대로 피팅하고 2theta, 면간 거리, FWHM, 강도, +격자 상수, 압력을 표로 출력합니다. +Fitting 창을 열고 피크를 체크해 두어야 합니다. + + + 활성 탭의 표를 클립보드에 +복사합니다(탭 구분). + + + 활성 탭의 표를 CSV 파일로 저장합니다. + + + 첫 번째가 아니라 오른쪽에서 지정한 프로파일 +번호부터 해석을 시작합니다 +(첫 번째 프로파일은 0번). + + + 시작할 프로파일 인덱스(정수, 최소 1); +'번호부터 시작'이 체크된 경우에만 활성화됩니다. + + + 번호부터 시작할 때 끝에 도달한 후 +건너뛴 앞쪽 프로파일(0 ... 시작-1)도 +순환하며 처리합니다. + + + 정밀화한 격자 부피가 초기값에서 오른쪽 +허용 계수보다 크게 변화하면 그 피팅을 +기각합니다(NaN 출력). + + + 허용하는 격자 부피 변화율(%, 0-100); +이를 초과한 피팅은 폐기됩니다. + + + 해석 후 2theta 결과를 선택한 디렉터리에 +'*_2theta.csv'로 자동 저장합니다. + + + 해석 후 면간 거리 결과를 +'*_d.csv'로 자동 저장합니다. + + + FWHM(반치전폭) 결과를 +'*_fwhm.csv'로 자동 저장합니다. + + + 적분 강도 결과를 +'*_intensity.csv'로 자동 저장합니다. + + + 격자 상수 결과(오차 포함)를 +'*_cell.csv'로 자동 저장합니다. + + + 압력 결과를 '*_pressure.csv'로 자동 저장합니다. + + + Singh의 식 파라미터를 +'*_Singh.csv'로 자동 저장합니다. + + + 자동 저장된 CSV 파일이 기록될 폴더를 선택합니다. + + + 자동 저장 파일의 대상 폴더를 표시합니다; +'설정' 버튼으로 지정합니다. + + + 프로파일별 피크 위치 2theta +(도), 프로파일당 한 행. + + + 프로파일별 면간 거리(Angstrom). + + + 프로파일별 피크 FWHM(반치전폭, 도). + + + 프로파일별 적분 피크 강도. + + + 프로파일별 정밀화한 격자 부피와 격자 상수 +a-gamma 및 그 오차(Angstrom, 도). + + + 선택한 표준 물질의 상태 방정식에서 유도한 +프로파일별 압력(GPa). + + + 응력 해석 프로파일에서 정밀화한 Singh의 +식 파라미터(d0, Psi_max, t/6*G_hkl). + + + 피팅된 Singh 식의 +면간 거리 vs. 방위각 Psi (0-360도) 곡선을 표시합니다. + + + 결과 종류(2theta / d / +FWHM / 강도 / 격자 / 압력 / Singh)를 전환합니다. +복사 및 저장은 현재 선택된 탭에 적용됩니다. + + diff --git a/PDIndexer/FormSequentialAnalysis.pt.resx b/PDIndexer/FormSequentialAnalysis.pt.resx new file mode 100644 index 0000000..897e6fd --- /dev/null +++ b/PDIndexer/FormSequentialAnalysis.pt.resx @@ -0,0 +1,233 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Executar + + + Salvar automaticamente + + + Salvar automaticamente + + + Distância interplanar (Å) + + + Salvar automaticamente + + + FWHM (graus) + + + Salvar automaticamente + + + Intensidade + + + Salvar automaticamente + + + Constantes de célula (Å, °) + + + Salvar automaticamente + + + Pressão (GPa) + + + Salvar automaticamente + + + Equação de Singh + + + Copiar + + + Salvar + + + Fator de tolerância (gera NaN +se a variação de volume exceder o +valor durante a análise sequencial) + + + Executar a análise a partir +do número especificado +(nota: o primeiro é 0) + + + Definir + + + Diretório de salvamento + + + Análise sequencial + + + Executa a análise sequencial: ajusta cada perfil +carregado em sequência e tabela 2theta, distância interplanar, +FWHM, intensidade, constantes de célula e pressão. +Requer a janela Fitting aberta com os picos marcados. + + + Copia a tabela da aba ativa para +a área de transferência (separada por tabulação). + + + Salva a tabela da aba ativa em um arquivo CSV. + + + Inicia a análise a partir do número de +perfil definido à direita em vez do primeiro +(o primeiro perfil é o número 0). + + + Índice do perfil a partir do qual iniciar (inteiro, mínimo 1); +habilitado apenas quando 'iniciar a partir do número' está marcado. + + + Ao iniciar a partir de um número, também processa +os perfis anteriores ignorados (0 ... início-1) +após chegar ao fim, em ciclo. + + + Rejeita um ajuste (gera NaN) quando o +volume de célula refinado varia em relação ao valor inicial +mais do que o fator de tolerância à direita. + + + Variação permitida do volume de célula em porcentagem +(0-100%); ajustes que a excedem são descartados. + + + Salva automaticamente os resultados de 2theta em +'*_2theta.csv' no diretório escolhido após a análise. + + + Salva automaticamente os resultados de distância +interplanar em '*_d.csv' após a análise. + + + Salva automaticamente os resultados de FWHM (largura total +a meia altura) em '*_fwhm.csv'. + + + Salva automaticamente os resultados de intensidade +integrada em '*_intensity.csv'. + + + Salva automaticamente os resultados de constantes de rede +(com erros) em '*_cell.csv'. + + + Salva automaticamente os resultados de pressão em '*_pressure.csv'. + + + Salva automaticamente os parâmetros da +equação de Singh em '*_Singh.csv'. + + + Escolhe a pasta onde os arquivos CSV salvos automaticamente são gravados. + + + Mostra a pasta de destino dos arquivos salvos +automaticamente; defina-a com o botão 'Definir'. + + + Posições de pico 2theta por perfil +(graus), uma linha por perfil. + + + Distâncias interplanares por perfil (Angstrom). + + + FWHM de pico por perfil (largura total a meia altura, graus). + + + Intensidades de pico integradas por perfil. + + + Volume de célula refinado e constantes de rede por perfil +a-gamma com seus erros (Angstrom, graus). + + + Pressão por perfil (GPa) derivada da +equação de estado do material padrão selecionado. + + + Parâmetros da equação de Singh (d0, Psi_max, t/6*G_hkl) +refinados a partir dos perfis de análise de tensão. + + + Gráfico da equação de Singh ajustada +distância interplanar vs. ângulo azimutal Psi (0-360 graus). + + + Alterna entre as categorias de resultados (2theta / d / +FWHM / intensidade / célula / pressão / Singh); +Copiar e Salvar atuam na aba selecionada no momento. + + diff --git a/PDIndexer/FormSequentialAnalysis.resx b/PDIndexer/FormSequentialAnalysis.resx index 87ceef9..33e6779 100644 --- a/PDIndexer/FormSequentialAnalysis.resx +++ b/PDIndexer/FormSequentialAnalysis.resx @@ -815,13 +815,13 @@ GrowAndShrink - 4, 30 + 4, 2 0, 0, 0, 0 - 48, 27 + 92, 27 1 @@ -845,13 +845,13 @@ GrowAndShrink - 56, 30 + 4, 31 0, 0, 0, 0 - 48, 27 + 86, 27 1 diff --git a/PDIndexer/FormSequentialAnalysis.ru.resx b/PDIndexer/FormSequentialAnalysis.ru.resx new file mode 100644 index 0000000..1e03c3b --- /dev/null +++ b/PDIndexer/FormSequentialAnalysis.ru.resx @@ -0,0 +1,233 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + Выполнить + + + Автосохранение + + + Автосохранение + + + Межплоскостное расстояние (Å) + + + Автосохранение + + + Автосохранение + + + Интенсивность + + + Автосохранение + + + Параметры ячейки (Å, °) + + + Автосохранение + + + Давление (GPa) + + + Автосохранение + + + Уравнение Сингха + + + Копировать + + + Сохранить + + + Цикл + + + Коэффициент допуска (выводить NaN, +если изменение объёма превышает +это значение при серийном анализе) + + + Выполнять анализ с +указанного номера +(прим.: первый — 0) + + + Задать + + + Каталог для сохранения + + + Серийный анализ + + + Запуск серийного анализа: последовательно подгоняет +каждый загруженный профиль и сводит в таблицу 2theta, межплоскостное +расстояние, FWHM, интенсивность, параметры ячейки и давление. +Требует открытого окна Fitting с отмеченными пиками. + + + Копировать таблицу активной вкладки +в буфер обмена (с разделением табуляцией). + + + Сохранить таблицу активной вкладки в файл CSV. + + + Начать анализ с профиля с номером, +заданным справа, а не с первого +(первый профиль имеет номер 0). + + + Индекс профиля для начала (целое число, минимум 1); +доступно только при включённом «начать с номера». + + + При старте с номера также обработать +пропущенные ранние профили (0 ... начало-1) +после достижения конца, с переходом по кругу. + + + Отбраковать подгонку (вывести NaN), если уточнённый +объём ячейки изменяется от начального значения +более чем на коэффициент допуска, заданный справа. + + + Допустимое изменение объёма ячейки в процентах +(0-100%); подгонки сверх него отбрасываются. + + + Автоматически сохранять результаты 2theta в +'*_2theta.csv' в выбранном каталоге после анализа. + + + Автоматически сохранять результаты межплоскостного +расстояния в '*_d.csv' после анализа. + + + Автоматически сохранять результаты FWHM (полная +ширина на полувысоте) в '*_fwhm.csv'. + + + Автоматически сохранять результаты интегральной +интенсивности в '*_intensity.csv'. + + + Автоматически сохранять результаты параметров +ячейки (с погрешностями) в '*_cell.csv'. + + + Автоматически сохранять результаты давления в '*_pressure.csv'. + + + Автоматически сохранять параметры уравнения +Сингха в '*_Singh.csv'. + + + Выбрать папку, в которую записываются автосохраняемые файлы CSV. + + + Показывает папку назначения для автосохраняемых +файлов; задаётся кнопкой «Задать». + + + Положения пиков 2theta по профилям +(в градусах), по одной строке на профиль. + + + Межплоскостные расстояния по профилям (Angstrom). + + + FWHM пиков по профилям (полная ширина на полувысоте, в градусах). + + + Интегральные интенсивности пиков по профилям. + + + Уточнённый объём ячейки и параметры ячейки +a-gamma с погрешностями по профилям (Angstrom, в градусах). + + + Давление по профилям (GPa), полученное из +уравнения состояния выбранного стандартного материала. + + + Параметры уравнения Сингха (d0, Psi_max, t/6*G_hkl), +уточнённые из профилей анализа напряжений. + + + График подобранного уравнения Сингха: +межплоскостное расстояние d от азимута Psi (0-360 градусов). + + + Переключение между категориями результатов (2theta / d / +FWHM / интенсивность / ячейка / давление / Singh); +Копировать и Сохранить действуют на выбранную в данный момент вкладку. + + diff --git a/PDIndexer/FormSequentialAnalysis.zh-Hans.resx b/PDIndexer/FormSequentialAnalysis.zh-Hans.resx new file mode 100644 index 0000000..69a3e00 --- /dev/null +++ b/PDIndexer/FormSequentialAnalysis.zh-Hans.resx @@ -0,0 +1,236 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 执行 + + + 自动保存 + + + 自动保存 + + + 晶面间距 (Å) + + + 自动保存 + + + FWHM (°) + + + 自动保存 + + + 积分强度 + + + 自动保存 + + + 晶胞参数 (Å, °) + + + 自动保存 + + + 压力 (GPa) + + + 自动保存 + + + Singh 方程 + + + 复制 + + + 保存 + + + 循环 + + + 容差系数 (连续分析时若 +体积变化超过该值则 +输出 NaN) + + + 从指定编号的谱图 +开始分析 +(注: 首个为 0) + + + 设置 + + + 保存目录 + + + 连续分析 + + + 执行连续分析: 依次拟合每个已载入的 +谱图, 并将 2θ、晶面间距、FWHM、 +积分强度、晶胞参数和压力列入表中。 +需打开 Fitting 窗口并勾选峰。 + + + 将当前选项卡的表格复制到 +剪贴板 (制表符分隔)。 + + + 将当前选项卡的表格保存为 CSV 文件。 + + + 从右侧设置的谱图编号开始分析, +而非从首个开始 +(首个谱图为编号 0)。 + + + 起始的谱图编号 (整数, 最小为 1); +仅在勾选"从编号开始"时启用。 + + + 从某编号开始时, 到达末尾后 +再循环回去处理被跳过的 +较早谱图 (0 ... 起始编号-1)。 + + + 当精修后的晶胞体积相对初始值的 +变化超过右侧的容差系数时, +拒绝该拟合 (输出 NaN)。 + + + 允许的晶胞体积变化百分比 +(0-100%); 超过者将被丢弃。 + + + 分析后自动将 2θ 结果保存为 +指定目录中的 '*_2theta.csv'。 + + + 分析后自动将晶面间距结果 +保存为 '*_d.csv'。 + + + 分析后自动将 FWHM (半值全宽) +结果保存为 '*_fwhm.csv'。 + + + 分析后自动将积分强度结果 +保存为 '*_intensity.csv'。 + + + 分析后自动将晶胞参数结果 +(含误差) 保存为 '*_cell.csv'。 + + + 分析后自动将压力结果保存为 '*_pressure.csv'。 + + + 分析后自动将 Singh 方程参数 +保存为 '*_Singh.csv'。 + + + 选择写入自动保存 CSV 文件的文件夹。 + + + 显示自动保存文件的目标文件夹; +用"设置"按钮进行设置。 + + + 各谱图的峰位置 2θ +(°), 每个谱图一行。 + + + 各谱图的晶面间距 (Å)。 + + + 各谱图的峰 FWHM (半值全宽, °)。 + + + 各谱图的积分峰强度。 + + + 各谱图精修后的晶胞体积和晶胞参数 +a-γ 及其误差 (Å, °)。 + + + 由所选标准物质的状态方程导出的 +各谱图压力 (GPa)。 + + + 由应力分析谱图精修得到的 +Singh 方程参数 (d0, Ψmax, t/6·Ghkl)。 + + + 绘制拟合的 Singh 方程曲线： +晶面间距 vs. 方位角 Psi（0-360 度）。 + + + 在各结果类别（2theta / d / +FWHM / 强度 / 晶胞 / 压力 / Singh）之间切换； +复制和保存作用于当前选中的选项卡。 + + diff --git a/PDIndexer/FormSequentialAnalysis.zh-Hant.resx b/PDIndexer/FormSequentialAnalysis.zh-Hant.resx new file mode 100644 index 0000000..ca54d55 --- /dev/null +++ b/PDIndexer/FormSequentialAnalysis.zh-Hant.resx @@ -0,0 +1,233 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 執行 + + + 自動儲存 + + + 自動儲存 + + + 晶面間距 (Å) + + + 自動儲存 + + + 強度 + + + 強度 + + + 自動儲存 + + + 晶胞參數 (Å, °) + + + 自動儲存 + + + 壓力 (GPa) + + + 自動儲存 + + + Singh 方程式 + + + 複製 + + + 儲存 + + + 迴圈 + + + 容許係數 (連續解析時若 +體積變化超過此值則 +輸出 NaN) + + + 從指定編號的 +剖面開始執行解析 +(注意: 第一個為 0) + + + 設定 + + + 儲存目錄 + + + 連續解析 + + + 執行連續解析: 依序擬合所有已載入的剖面 +並列表輸出 2θ、晶面間距、FWHM、強度、晶胞參數 +與壓力。需開啟 Fitting 視窗 +並已勾選峰。 + + + 將目前分頁的表格複製到 +剪貼簿 (以 Tab 分隔)。 + + + 將目前分頁的表格儲存為 CSV 檔。 + + + 從右側設定的剖面編號開始解析， +而非從第一個開始 (第一個剖面為 +編號 0)。 + + + 起始的剖面索引 (整數，最小 1)； +僅在勾選「從編號開始」時啟用。 + + + 從某編號開始時，到達結尾後 +會接續處理先前略過的剖面 +(0 ... 起始-1)，循環回繞。 + + + 當精修後的晶胞體積相對於初始值 +變化超過右側的容許係數時， +捨棄該擬合 (輸出 NaN)。 + + + 允許的晶胞體積變化百分比 +(0-100%)；超過者將被捨棄。 + + + 解析後將 2θ 結果自動儲存為 +所選目錄中的 '*_2theta.csv'。 + + + 解析後將晶面間距結果 +自動儲存為 '*_d.csv'。 + + + 解析後將 FWHM (半高全寬) +結果自動儲存為 '*_fwhm.csv'。 + + + 解析後將積分強度結果 +自動儲存為 '*_intensity.csv'。 + + + 解析後將晶胞參數結果 +(含誤差) 自動儲存為 '*_cell.csv'。 + + + 解析後將壓力結果自動儲存為 '*_pressure.csv'。 + + + 解析後將 Singh 方程式參數 +自動儲存為 '*_Singh.csv'。 + + + 選擇寫入自動儲存 CSV 檔的資料夾。 + + + 顯示自動儲存檔案的目的資料夾； +以「設定」按鈕設定。 + + + 各剖面的峰位置 2θ +(度)，每個剖面一列。 + + + 各剖面的晶面間距 (Å)。 + + + 各剖面的峰 FWHM (半高全寬，度)。 + + + 各剖面的積分峰強度。 + + + 各剖面精修後的晶胞體積與晶胞參數 +a-gamma 及其誤差 (Å，度)。 + + + 各剖面的壓力 (GPa)，由所選 +標準物質的狀態方程推導而得。 + + + Singh 方程式參數 (d0, Psi_max, t/6*G_hkl)， +由應力解析剖面精修而得。 + + + 顯示擬合的 Singh 方程式曲線： +晶面間距 vs. 方位角 Psi（0-360 度）。 + + + 切換結果類別（2theta / d / +FWHM / 強度 / 晶胞 / 壓力 / Singh）； +複製與儲存作用於目前選取的分頁。 + + diff --git a/PDIndexer/FormTwoThetaCalibration.cs b/PDIndexer/FormTwoThetaCalibration.cs index dbe2155..df05639 100644 --- a/PDIndexer/FormTwoThetaCalibration.cs +++ b/PDIndexer/FormTwoThetaCalibration.cs @@ -26,6 +26,9 @@ public FormTwoThetaCalibration() { InitializeComponent(); HelpPage = "4-profile-parameter"; //260604Cl 追加: F1で該当オンラインマニュアルを開く + //260625Cl 追加: 動的ラベルの初期表示を現 UI カルチャ訳で確定 (buttonCalibrate は実行中 NowCalibrating にトグル)。 + buttonCalibrate.Text = PdiText.Calibrate; + numericUpDownOrder_ValueChanged(this, EventArgs.Empty); // labelEquation を現在の次数で初期化 } private void FormTwoThetaCalibration_FormClosing(object sender, FormClosingEventArgs e) @@ -47,11 +50,11 @@ private void FormTwoThetaCalibration_MouseMove(object sender, MouseEventArgs e) private void numericUpDownOrder_ValueChanged(object sender, EventArgs e) { if (numericUpDownOrder.Value == 3) - labelEquation.Text = "Shift function: Δ(2θ) = a1 + a2 tan(θ) + a3 tan^2(θ) "; + labelEquation.Text = string.Format(PdiText.ShiftFunction, "Δ(2θ) = a1 + a2 tan(θ) + a3 tan^2(θ) "); //260625Cl 多言語化(式は不変、"Shift function:" のみ訳) else if (numericUpDownOrder.Value == 2) - labelEquation.Text = "Shift function: Δ(2θ) = a1 + a2 tan(θ)"; + labelEquation.Text = string.Format(PdiText.ShiftFunction, "Δ(2θ) = a1 + a2 tan(θ)"); //260625Cl 多言語化 else - labelEquation.Text = "Shift function: Δ(2θ) = a1"; + labelEquation.Text = string.Format(PdiText.ShiftFunction, "Δ(2θ) = a1"); //260625Cl 多言語化 } private void buttonCalibrate_Click(object sender, EventArgs e) @@ -62,7 +65,7 @@ private void buttonCalibrate_Click(object sender, EventArgs e) coeff1_old = dp.TwoThetaOffsetCoeff1; coeff2_old = dp.TwoThetaOffsetCoeff2; - buttonCalibrate.Text = "Now calibrationg..."; + buttonCalibrate.Text = PdiText.NowCalibrating; //260625Cl 多言語化(旧 "Now calibrationg..." typo修正) this.Enabled = false; for (int n = 0; n < 8; n++) @@ -112,7 +115,7 @@ private void buttonCalibrate_Click(object sender, EventArgs e) } } - buttonCalibrate.Text = "Calibrate"; + buttonCalibrate.Text = PdiText.Calibrate; //260625Cl 多言語化(旧 "Calibrate") this.Enabled = true; } diff --git a/PDIndexer/FormTwoThetaCalibration.de.resx b/PDIndexer/FormTwoThetaCalibration.de.resx new file mode 100644 index 0000000..71156c9 --- /dev/null +++ b/PDIndexer/FormTwoThetaCalibration.de.resx @@ -0,0 +1,85 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 1: Standardkristall auswählen und aktivieren. +2: Fenster "Fitting Diffraction Peaks" öffnen. (Strg+F), +3: In "Fitting Diffraction Peaks" die zur Kalibrierung verwendeten Reflexe aktivieren + und die Fitting-Optionen passend einstellen. (Gitterkonstanten NICHT ändern) +3: Ordnung der Verschiebungsfunktion festlegen. +4: Die untenstehende Schaltfläche ("Calibrate") drücken und einige Sekunden warten. + + + Anzahl der Terme (1-3) in der Verschiebungsfunktion +Delta(2theta) = a1 + a2*tan(theta) + +a3*tan^2(theta). 1 = nur Nullpunkt-Offset; +höhere Ordnungen fitten die winkelabhängige Verschiebung. + + + Iteratives Fitten von beobachtetem und berechnetem 2theta +des Standards und Aktualisieren der 2theta-Offset- +Koeffizienten. (Erfordert ein geöffnetes Fitting-Fenster.) + + + Setzt die 2theta-Offset-Koeffizienten auf die +Werte vor der letzten Kalibrierung zurück. + + diff --git a/PDIndexer/FormTwoThetaCalibration.es.resx b/PDIndexer/FormTwoThetaCalibration.es.resx new file mode 100644 index 0000000..cbee5eb --- /dev/null +++ b/PDIndexer/FormTwoThetaCalibration.es.resx @@ -0,0 +1,85 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 1: Seleccione y active el cristal estándar. +2: Abra la ventana "Fitting Diffraction Peaks". (CTRL+F), +3: En "Fitting Diffraction Peaks", active los picos usados para la calibración, + y configure las opciones de ajuste adecuadamente. (NO cambie las constantes de celda) +3: Establezca el orden de la función de desplazamiento. +4: Pulse el botón inferior ("Calibrate") y espere unos segundos. + + + Número de términos (1-3) de la función de desplazamiento +Delta(2theta) = a1 + a2*tan(theta) + +a3*tan^2(theta). 1 = solo desplazamiento de cero; +los órdenes superiores ajustan el desplazamiento dependiente del ángulo. + + + Ajusta iterativamente el 2theta observado frente al calculado +del estándar y actualiza los coeficientes +de desplazamiento de 2theta. (Requiere que la ventana Fitting esté abierta.) + + + Restaura los coeficientes de desplazamiento de 2theta a +los valores anteriores a la última calibración. + + diff --git a/PDIndexer/FormTwoThetaCalibration.fr.resx b/PDIndexer/FormTwoThetaCalibration.fr.resx new file mode 100644 index 0000000..66e98db --- /dev/null +++ b/PDIndexer/FormTwoThetaCalibration.fr.resx @@ -0,0 +1,85 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 1: Sélectionner et activer le cristal étalon. +2: Ouvrir la fenêtre « Fitting Diffraction Peaks ». (CTRL+F), +3: Dans « Fitting Diffraction Peaks », activer les pics utilisés pour l'étalonnage, + et régler convenablement les options de fitting. (NE PAS modifier les paramètres de maille) +3: Définir l'ordre de la fonction de décalage. +4: Appuyer sur le bouton ci-dessous (« Calibrate ») et attendre quelques secondes. + + + Nombre de termes (1-3) de la fonction de décalage +Delta(2theta) = a1 + a2*tan(theta) + +a3*tan^2(theta). 1 = décalage du zéro seul ; +les ordres supérieurs ajustent le décalage dépendant de l'angle. + + + Ajuste itérativement le 2theta observé et calculé de +l'étalon et met à jour les coefficients de décalage +de 2theta. (Nécessite que la fenêtre Fitting soit ouverte.) + + + Restaure les coefficients de décalage de 2theta aux +valeurs antérieures au dernier étalonnage. + + diff --git a/PDIndexer/FormTwoThetaCalibration.it.resx b/PDIndexer/FormTwoThetaCalibration.it.resx new file mode 100644 index 0000000..986952b --- /dev/null +++ b/PDIndexer/FormTwoThetaCalibration.it.resx @@ -0,0 +1,85 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 1: Selezionare e attivare il cristallo standard. +2: Aprire la finestra "Fitting Diffraction Peaks". (CTRL+F), +3: In "Fitting Diffraction Peaks", attivare i picchi usati per la calibrazione, + e impostare opportunamente le opzioni di fitting. (NON modificare i parametri di cella) +3: Impostare l'ordine della funzione di shift. +4: Premere il pulsante sottostante ("Calibrate") e attendere alcuni secondi. + + + Numero di termini (1-3) nella funzione di shift +Delta(2theta) = a1 + a2*tan(theta) + +a3*tan^2(theta). 1 = solo offset di zero; +ordini superiori fittano lo shift dipendente dall'angolo. + + + Fitta iterativamente il 2theta osservato e calcolato +dello standard e aggiorna i coefficienti +di offset del 2theta. (Richiede la finestra di Fitting aperta.) + + + Ripristina i coefficienti di offset del 2theta +ai valori precedenti all'ultima calibrazione. + + diff --git a/PDIndexer/FormTwoThetaCalibration.ja.resx b/PDIndexer/FormTwoThetaCalibration.ja.resx index 76cd3af..0450aed 100644 --- a/PDIndexer/FormTwoThetaCalibration.ja.resx +++ b/PDIndexer/FormTwoThetaCalibration.ja.resx @@ -17,15 +17,6 @@ 2.0 System.Resources.ResXResourceReader, System.Windows.Forms, ... System.Resources.ResXResourceWriter, System.Windows.Forms, ... - this is my long stringthis is a comment - Blue - - [base64 mime encoded serialized .NET Framework object] - - - [base64 mime encoded string representing a byte array form of the .NET Framework object] - This is a comment - There are any number of "resheader" rows that contain simple name/value pairs. diff --git a/PDIndexer/FormTwoThetaCalibration.ko.resx b/PDIndexer/FormTwoThetaCalibration.ko.resx new file mode 100644 index 0000000..9539230 --- /dev/null +++ b/PDIndexer/FormTwoThetaCalibration.ko.resx @@ -0,0 +1,85 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 1: 표준 결정을 선택하고 체크하십시오. +2: "Fitting Diffraction Peaks" 창을 엽니다. (CTRL+F), +3: "Fitting Diffraction Peaks"에서 보정에 사용할 피크를 체크하고, + 피팅 옵션을 적절히 설정하십시오. (격자 상수를 변경하지 마십시오) +3: 시프트 함수의 차수를 설정하십시오. +4: 아래 버튼("Calibrate")을 누르고 몇 초간 기다리십시오. + + + 시프트 함수의 항 개수(1-3) +Delta(2theta) = a1 + a2*tan(theta) + +a3*tan^2(theta). 1 = 영점 오프셋만; +차수가 높을수록 각도 의존 시프트를 피팅합니다. + + + 표준 물질의 관측 2theta와 계산 2theta를 반복 +피팅하여 2theta 오프셋 계수를 갱신합니다. +(피팅 창이 열려 있어야 합니다.) + + + 2theta 오프셋 계수를 마지막 보정 +직전의 값으로 복원합니다. + + diff --git a/PDIndexer/FormTwoThetaCalibration.pt.resx b/PDIndexer/FormTwoThetaCalibration.pt.resx new file mode 100644 index 0000000..198f724 --- /dev/null +++ b/PDIndexer/FormTwoThetaCalibration.pt.resx @@ -0,0 +1,85 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 1: Selecione e ative o cristal padrão. +2: Abra a janela "Fitting Diffraction Peaks". (CTRL+F), +3: Em "Fitting Diffraction Peaks", ative os picos usados na calibração, + e defina as opções de ajuste adequadamente. (NÃO altere as constantes de célula) +3: Defina a ordem da função de deslocamento. +4: Pressione o botão abaixo ("Calibrate") e aguarde alguns segundos. + + + Número de termos (1-3) na função de deslocamento +Delta(2theta) = a1 + a2*tan(theta) + +a3*tan^2(theta). 1 = apenas deslocamento do ponto zero; +ordens superiores ajustam o deslocamento dependente do ângulo. + + + Ajusta iterativamente o 2theta observado vs. calculado do +padrão e atualiza os coeficientes de deslocamento de 2theta. +(Requer que a janela de ajuste esteja aberta.) + + + Restaura os coeficientes de deslocamento de 2theta para +os valores anteriores à última calibração. + + diff --git a/PDIndexer/FormTwoThetaCalibration.ru.resx b/PDIndexer/FormTwoThetaCalibration.ru.resx new file mode 100644 index 0000000..22183d6 --- /dev/null +++ b/PDIndexer/FormTwoThetaCalibration.ru.resx @@ -0,0 +1,85 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 1: Выберите и активируйте стандартный кристалл. +2: Откройте окно "Fitting Diffraction Peaks". (CTRL+F), +3: В окне "Fitting Diffraction Peaks" отметьте пики, используемые для калибровки, + и задайте подходящие параметры подгонки. (НЕ изменяйте параметры ячейки) +3: Задайте порядок функции сдвига. +4: Нажмите кнопку ниже ("Calibrate") и подождите несколько секунд. + + + Число членов (1-3) в функции сдвига +Delta(2theta) = a1 + a2*tan(theta) + +a3*tan^2(theta). 1 = только нулевой сдвиг; +высшие порядки подгоняют угловую зависимость сдвига. + + + Итеративно подгоняет наблюдаемые и расчётные 2theta +стандарта и обновляет коэффициенты смещения +2theta. (Требуется открытое окно подгонки.) + + + Восстанавливает коэффициенты смещения 2theta +к значениям до последней калибровки. + + diff --git a/PDIndexer/FormTwoThetaCalibration.zh-Hans.resx b/PDIndexer/FormTwoThetaCalibration.zh-Hans.resx new file mode 100644 index 0000000..c4119e6 --- /dev/null +++ b/PDIndexer/FormTwoThetaCalibration.zh-Hans.resx @@ -0,0 +1,85 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 1: 选择并勾选标准晶体。 +2: 打开"Fitting Diffraction Peaks"窗口。(CTRL+F), +3: 在"Fitting Diffraction Peaks"中，勾选用作校准的衍射峰， + 并适当设置拟合选项。(请勿更改晶胞参数) +3: 设置位移函数的阶数。 +4: 按下方按钮("Calibrate")，并稍候几秒。 + + + 位移函数中的项数(1-3) +Delta(2theta) = a1 + a2*tan(theta) + +a3*tan^2(theta)。1 = 仅零点偏移； +更高阶数可拟合角度相关的位移。 + + + 对标准物质的观测 2theta 与计算 2theta 进行迭代 +拟合，并更新 2theta 偏移系数。 +(需打开 Fitting 窗口。) + + + 将 2theta 偏移系数恢复为 +上次校准前的值。 + + diff --git a/PDIndexer/FormTwoThetaCalibration.zh-Hant.resx b/PDIndexer/FormTwoThetaCalibration.zh-Hant.resx new file mode 100644 index 0000000..e0e8f48 --- /dev/null +++ b/PDIndexer/FormTwoThetaCalibration.zh-Hant.resx @@ -0,0 +1,85 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + 1: 選擇並勾選標準晶體。 +2: 開啟「Fitting Diffraction Peaks」視窗。(CTRL+F)， +3: 在「Fitting Diffraction Peaks」中勾選用於校正的繞射峰， + 並適當設定擬合選項。(請勿變更晶胞參數) +3: 設定偏移函數的階數。 +4: 按下方按鈕（「Calibrate」），並稍候數秒。 + + + 偏移函數中的項數（1-3） +Delta(2theta) = a1 + a2*tan(theta) + +a3*tan^2(theta)。1 = 僅零點偏移； +較高階數可擬合與角度相關的偏移。 + + + 反覆擬合標準物質的觀測與計算 2theta， +並更新 2theta 偏移係數。 +（需開啟 Fitting 視窗。） + + + 將 2theta 偏移係數還原為 +上次校正前的數值。 + + diff --git a/PDIndexer/GuiCapture.Diagnose.cs b/PDIndexer/GuiCapture.Diagnose.cs new file mode 100644 index 0000000..039bad2 --- /dev/null +++ b/PDIndexer/GuiCapture.Diagnose.cs @@ -0,0 +1,256 @@ +using System; +using System.Collections.Generic; +using System.Drawing; +using System.Linq; +using System.Threading; +using System.Windows.Forms; + +namespace PDIndexer; + +// 260625Cl 追加 (多言語化 Phase 3): 翻訳でテキスト長が変わったとき「ラベル/ボタンが切れる・重なる＝読めなくなる」 +// 箇所を、目視でなく機械的に検出するオーバーフロー/重なり診断ツール。ReciPro の GuiCapture.Diagnose.cs を +// PDIndexer のフォーム構造 (FormMain + 配線済み子フォーム + reflection 単独フォーム) へ適合させた移植。 +// 各テキスト保持コントロールについて TextRenderer.MeasureText の必要幅/高さと実寸 (固定幅) を比較して切れを、 +// AutoSize は祖先右端/右隣兄弟との交差で重なりを検出し、TSV へ出力する。 +// 疑似ローカライズ: inflate(例 1.4) で「実テキストが N 倍に伸びたら切れるか」を実翻訳が無くても先出しできる。 +// 起動: Program.cs の --diagnose [culture] [inflate%] から。--capture と異なり CopyFromScreen を使わず画面外で測る。 +internal static partial class GuiCapture +{ + // 切れ/はみ出しの許容誤差 (MeasureText とレンダラの差・丸め)。これ以下は無視。 + private const int OverflowTolerancePx = 2; + // Warning と Error の境 (不足ピクセル)。「2px 以内=丸め、6px 超=error」。 + private const int OverflowErrorPx = 6; + + /// 全フォームを画面外に構築してテキストの切れ/重なりを測り、TSV を outFile へ書き出す。 + public static void Diagnose(string outFile, double inflate = 1.0) + { + var culture = (ForcedUICulture ?? Thread.CurrentThread.CurrentUICulture).Name; + var rows = new List + { + // Actual/Needed は幅判定では px 幅、Label の折り返し判定では px 高さ (Reason に明記)。 + string.Join("\t", "Culture", "Form", "Control", "Type", "Text", "Font", "Actual", "Needed", "Deficit", "Severity", "Reason") + }; + void Trace(string s) => Console.WriteLine($"{DateTime.Now:HH:mm:ss.fff}\t{s}"); + + // フォーム Load/Show で投げられる例外を握りつぶす (未処理例外のモーダルダイアログでハングしないため)。 + Application.SetUnhandledExceptionMode(UnhandledExceptionMode.CatchException); + Application.ThreadException += (_, e) => Trace($"ThreadException\t{e.Exception.GetType().Name}: {e.Exception.Message}"); + IsCapturing = true; // FormMain_Load の初期ダイアログ表示を抑止 (画面外診断には不要) + Trace($"diagnose start (culture={culture}, inflate={inflate:0.00}) -> {outFile}"); + + var diagnosed = new HashSet(); + FormMain main = null; + try + { + if (ForcedUICulture != null) Thread.CurrentThread.CurrentUICulture = ForcedUICulture; + main = new FormMain(); + ShowOffScreen(main, Trace); // Show で FormMain_Load が走り全子フォームが配線される + PrepareSpecialCaptureState(main, Trace); // 代表結晶を選択 (結晶依存の子フォーム供給に必須) + Settle(main, 60); + DiagnoseForm(main, nameof(FormMain), culture, inflate, rows); + diagnosed.Add(typeof(FormMain)); + } + catch (Exception ex) { Trace($"FormMain\tFAIL\t{ex.GetType().Name}: {ex.Message}"); } + + // FormMain が保持する配線済み子フォーム (ctor 引数 formMain で配線。reflection 単独生成では NRE するもの)。 + if (main != null) + { + foreach (var child in main.EnumerateCaptureDependentForms()) + { + if (child == null || child.IsDisposed) continue; + try + { + ShowOffScreen(child, Trace); + Settle(child, 60); + DiagnoseForm(child, child.GetType().Name, culture, inflate, rows); + diagnosed.Add(child.GetType()); + try { child.Hide(); } catch { /* FormMain が所有・破棄するので Hide のみ */ } + } + catch (Exception ex) { Trace($"{child.GetType().Name}\tFAIL\t{ex.GetType().Name}: {ex.Message}"); } + } + } + + // 残りの parameterless ctor 単独フォーム (FormAboutMe/FormPrintOption/FormExportGSAS/FormLimitChanger 等)。 + foreach (var type in typeof(FormMain).Assembly.GetTypes() + .Where(t => typeof(Form).IsAssignableFrom(t) && !t.IsAbstract && t.GetConstructor(Type.EmptyTypes) != null && !diagnosed.Contains(t)) + .OrderBy(t => t.Name)) + { + Form form = null; + try + { + if (ForcedUICulture != null) Thread.CurrentThread.CurrentUICulture = ForcedUICulture; + form = (Form)Activator.CreateInstance(type); + ShowOffScreen(form, Trace); + Settle(form, 60); + DiagnoseForm(form, type.Name, culture, inflate, rows); + } + catch (Exception ex) { Trace($"{type.Name}\tFAIL\t{ex.GetType().Name}: {ex.Message}"); } + finally { try { form?.Dispose(); } catch { /* 破棄時例外は無視 */ } } + } + + try { main?.Close(); main?.Dispose(); } catch { /* 破棄時例外は無視 */ } + + var full = System.IO.Path.GetFullPath(outFile); + System.IO.Directory.CreateDirectory(System.IO.Path.GetDirectoryName(full)); + System.IO.File.WriteAllLines(full, rows); + int findings = rows.Count - 1; + int errors = rows.Skip(1).Count(r => r.Contains("\tError\t")); + Trace($"diagnose done: {findings} findings ({errors} error) -> {full}"); + } + + private static void ShowOffScreen(Form form, Action trace) + { + form.StartPosition = FormStartPosition.Manual; + form.ShowInTaskbar = false; + form.Location = new Point(-32000, -32000); // 画面外 (診断は CopyFromScreen を使わないので可) + try { form.Show(); } catch (Exception ex) { trace($"{form.GetType().Name}\tWARN Show\t{ex.GetType().Name}: {ex.Message}"); } + } + + private static void DiagnoseForm(Form form, string name, string culture, double inflate, List rows) + { + // 診断側で UiFont.Apply を冪等に再適用してフォント sweep を保証する (Load 失敗フォームでも実カルチャのフォントで測る)。 + try { Crystallography.Controls.UiFont.Apply(form); } catch { /* 部分構築フォームは測れる範囲で測る */ } + try { form.PerformLayout(); } catch { /* レイアウト例外は無視 */ } + foreach (var c in EnumerateControls(form)) + DiagnoseControl(c, name, culture, inflate, rows); + foreach (var it in EnumerateToolStripItems(form)) + DiagnoseToolStripItem(it, name, culture, inflate, rows); + } + + private static void DiagnoseControl(Control c, string form, string culture, double inflate, List rows) + { + if (!c.Visible || string.IsNullOrWhiteSpace(c.Text)) return; // 空白のみのラベル (スペーサ) は対象外 + // テキストを表示する代表的なリーフ型のみ。ButtonBase=Button/CheckBox/RadioButton。 + if (c is not (Label or ButtonBase or GroupBox or LinkLabel)) return; + // NumericBox/ColorControl/WaveLengthControl は自己管理する複合コントロール (内部 labelHeader 等を誤検出しない)。 + for (var a = c.Parent; a != null; a = a.Parent) + if (a.GetType().Name.Contains("NumericBox") || a.GetType().Name.Contains("ColorControl") || a.GetType().Name.Contains("WaveLengthControl")) return; + + // 擬似ローカライズ (inflate>1) の伸長予測は「翻訳される語」にのみ意味がある。記号/単位/短いインデックスは対象外。 + if (inflate > 1.0 && !IsLikelyTranslatable(c.Text)) return; + + int glyph = c is CheckBox or RadioButton ? 18 : c is ButtonBase ? 12 : c is GroupBox ? 8 : 4; // グリフ/枠の余白概算 + + if (c.AutoSize) + { + // AutoSize は文字に合わせて伸びるので自テキストには「切れ」ない。代わりに右隣衝突と祖先右端クリップを見る。 + var p = c.Parent; + if (p == null) return; + int growth = (int)Math.Ceiling(TextRenderer.MeasureText(c.Text, c.Font).Width * (inflate - 1.0)); + int grownRight = c.Right + growth; + + // (1) 右隣兄弟との衝突 (直親が再配置/成長しない場合のみ予測)。 + if (p is not FlowLayoutPanel and not TableLayoutPanel && !p.AutoSize) + { + Control nearest = null; + foreach (Control s in p.Controls) + { + if (ReferenceEquals(s, c) || !s.Visible || s.Width == 0) continue; + if (s.Left < c.Right - OverflowTolerancePx) continue; // 右隣のみ + if (s.Bottom <= c.Top || s.Top >= c.Bottom) continue; // 別の行は除外 + if (nearest == null || s.Left < nearest.Left) nearest = s; + } + if (nearest != null) + { + int deficit = grownRight - nearest.Left; + if (deficit > OverflowTolerancePx) + { + rows.Add(Row(culture, form, c.Name, c.GetType().Name, c.Text, c.Font, c.Width, c.Width + growth, deficit, + deficit > OverflowErrorPx ? "Error" : "Warning", $"WouldCollide:{nearest.Name}")); + return; + } + } + } + + // (2) 祖先のクライアント右端で切れるか。 + var (clipDeficit, clipper) = AncestorRightClip(c, grownRight); + if (clipDeficit > OverflowTolerancePx) + rows.Add(Row(culture, form, c.Name, c.GetType().Name, c.Text, c.Font, c.Width, c.Width + growth, clipDeficit, + clipDeficit > OverflowErrorPx ? "Error" : "Warning", $"ClippedByParent:{clipper}")); + } + else if (c is Label or LinkLabel) + { + // 固定サイズの Label は幅内で折り返す。「折り返した行数 × 行高 がラベル高さを超えるか」で切れを見る。 + if (!HasWrapOpportunity(c.Text)) return; + var one = TextRenderer.MeasureText(c.Text, c.Font); + int avail = Math.Max(1, c.Width); + int lines = Math.Max(1, (int)Math.Ceiling(one.Width * inflate / avail)); + int neededH = lines * one.Height; + int deficit = neededH - c.Height; + if (deficit <= OverflowTolerancePx) return; + rows.Add(Row(culture, form, c.Name, c.GetType().Name, c.Text, c.Font, c.Height, neededH, deficit, + deficit > OverflowErrorPx ? "Error" : "Warning", $"WrapsBeyondHeight({lines}lines)")); + } + else + { + // 固定サイズの Button/CheckBox/RadioButton/GroupBox: 1 行テキストが幅に収まるか。 + int neededW = (int)Math.Ceiling(TextRenderer.MeasureText(c.Text, c.Font).Width * inflate) + glyph; + int deficit = neededW - c.Width; + if (deficit <= OverflowTolerancePx) return; + rows.Add(Row(culture, form, c.Name, c.GetType().Name, c.Text, c.Font, c.Width, neededW, deficit, + deficit > OverflowErrorPx ? "Error" : "Warning", "TextClipped")); + } + } + + private static void DiagnoseToolStripItem(ToolStripItem it, string form, string culture, double inflate, List rows) + { + if (!it.Visible || string.IsNullOrWhiteSpace(it.Text) || it.Width <= 0) return; + if (it.AutoSize) return; // auto-size 項目は内容に合わせるので切れない。固定幅 (status label 等) のみ対象。 + if (it.DisplayStyle is ToolStripItemDisplayStyle.Image or ToolStripItemDisplayStyle.None) return; // テキスト非表示 + + int imageW = it.Image != null && it.DisplayStyle == ToolStripItemDisplayStyle.ImageAndText ? it.Image.Width + 4 : 0; + int neededW = (int)Math.Ceiling(TextRenderer.MeasureText(it.Text, it.Font).Width * inflate) + imageW + 12; + int deficit = neededW - it.Width; + if (deficit <= OverflowTolerancePx) return; + rows.Add(Row(culture, form, it.Name, it.GetType().Name, it.Text, it.Font, it.Width, neededW, deficit, + deficit > OverflowErrorPx ? "Error" : "Warning", "ToolStripTextClipped")); + } + + // c の右端が、いずれかの祖先のクライアント右端で切れるか (＝親にクリップされるか) を遡って判定。 + private static (int deficit, string clipper) AncestorRightClip(Control c, int grownRight) + { + int right = grownRight; + for (var p = c.Parent; p != null; p = p.Parent) + { + if (p is ScrollableControl { AutoScroll: true }) return (0, ""); + int deficit = right - p.ClientSize.Width; + if (!p.AutoSize) + return deficit > OverflowTolerancePx ? (deficit, p.Name) : (0, ""); + right += p.Left; // p は AutoSize で c を吸収。c 自身の右端を p の親座標へ変換して継続。 + } + return (0, ""); + } + + // テキストが (幅不足時に) 複数行へ折り返せる改行機会を持つか。空白で可、CJK/かなは 2 文字以上で可。 + private static bool HasWrapOpportunity(string text) + { + if (string.IsNullOrEmpty(text)) return false; + int cjk = 0; + foreach (char ch in text) + { + if (char.IsWhiteSpace(ch)) return true; + if (ch >= 0x3040) cjk++; // ひらがな以降 (かな/CJK 漢字/ハングル等) は文字間で折り返し可 + } + return cjk >= 2; + } + + // テキストが翻訳されうる語を含むか (擬似ローカライズの伸長予測の前提)。 + private static bool IsLikelyTranslatable(string text) + { + if (string.IsNullOrEmpty(text)) return false; + int run = 0; + foreach (char ch in text) + { + if (ch >= 0x3040) return true; // かな/CJK 漢字/ハングル等は短くても語 + if (char.IsLetter(ch)) { if (++run >= 3) return true; } + else run = 0; + } + return false; + } + + private static string Row(string culture, string form, string ctrl, string type, string text, Font font, + int actualW, int neededW, int deficit, string severity, string reason) + => string.Join("\t", culture, form, ctrl, type, + (text ?? "").Replace('\t', ' ').Replace('\r', ' ').Replace('\n', ' '), + $"{font.Name} {font.Size:0.##}pt", actualW, neededW, deficit, severity, reason); +} diff --git a/PDIndexer/GuiCapture.cs b/PDIndexer/GuiCapture.cs index b26f0dc..4a1d54f 100644 --- a/PDIndexer/GuiCapture.cs +++ b/PDIndexer/GuiCapture.cs @@ -17,7 +17,7 @@ namespace PDIndexer; /// 各フォームを画面内 (0,0) に最前面表示し、 で実描画をそのまま撮る。 /// 通常起動 (引数なし) では一切実行されない。 /// -internal static class GuiCapture +internal static partial class GuiCapture //260625Cl partial 化: --diagnose を GuiCapture.Diagnose.cs に分割 (多言語化 Phase 3) { /// /// 260601Cl: --capture で言語を強制指定 (en/ja) した場合のカルチャ。 @@ -38,16 +38,35 @@ internal static class GuiCapture private const int PrepareSettleMs = 450; // 代表状態 (結晶チェック→再描画) の反映待ち private const int TabSwitchSettleMs = 180; // クロップ時にタブを切り替えた後の再描画待ち - /// 260601Cl: --capture の出力先を省略したときの既定ディレクトリ (docs/src/assets/cap-{en|ja}-auto)。 - /// 実行ファイル (bin/...) からリポルート (...\PDIndexer) を辿れなければ temp にフォールバックする。 - private static string DefaultAutoCaptureDir() + /// 260626Cl 追加: 実行ファイル (bin/...) からリポルート (...\PDIndexer、docs/ や references/ を持つ) を辿る。辿れなければ null。 + private static DirectoryInfo RepoRoot() { - var culture = ForcedUICulture ?? System.Threading.Thread.CurrentThread.CurrentUICulture; - var langDir = culture.Name == "ja" ? "cap-ja-auto" : "cap-en-auto"; var dir = new DirectoryInfo(AppDomain.CurrentDomain.BaseDirectory); while (dir != null && dir.Name != "bin") dir = dir.Parent; - var repoRoot = dir?.Parent?.Parent; // bin → ...\PDIndexer\PDIndexer → ...\PDIndexer (docs/ を持つリポルート) + return dir?.Parent?.Parent; // bin → ...\PDIndexer\PDIndexer → ...\PDIndexer (リポルート) + } + + /// 260626Cl 追加: --capture 時に読み込む代表プロファイル (references/FE01-03.pdi、作者指定の見栄えの良い fayalite 実測データ)。 + /// references/ は git 管理外なので、存在しなければ null を返し、呼び出し側 (FormMain.PrepareCaptureRepresentativeState) は + /// プロファイルなし (軸のみ＋fayalite 回折線) で撮る。 + private static string RepresentativeProfilePath() + { + var root = RepoRoot(); + if (root == null) return null; + var path = Path.Combine(root.FullName, "references", "FE01-03.pdi"); + return File.Exists(path) ? path : null; + } + + /// 260601Cl: --capture の出力先を省略したときの既定ディレクトリ (docs/src/assets/cap-{culture}-auto)。 + /// 実行ファイル (bin/...) からリポルート (...\PDIndexer) を辿れなければ temp にフォールバックする。 + private static string DefaultAutoCaptureDir() + { + var culture = ForcedUICulture ?? System.Threading.Thread.CurrentThread.CurrentUICulture; + // 260625Cl 変更: en/ja 固定から SupportedCultures 駆動の cap-{culture}-auto へ (多言語化 Phase 0、ReciPro と同命名)。 + // 旧: var langDir = culture.Name == "ja" ? "cap-ja-auto" : "cap-en-auto"; + var langDir = $"cap-{Crystallography.SupportedCultures.Resolve(culture.Name).Name}-auto"; + var repoRoot = RepoRoot(); // 260626Cl: bin→リポルート探索を RepoRoot() に集約 return repoRoot != null ? Path.Combine(repoRoot.FullName, "docs", "src", "assets", langDir) : Path.Combine(Path.GetTempPath(), "pdindexer-capture-" + DateTime.Now.ToString("yyyyMMdd-HHmmss") + "-" + langDir); @@ -669,7 +688,8 @@ private static void PrepareSpecialCaptureState(Form form, Action trace) switch (form) { case FormMain mainForm: - var selected = mainForm.PrepareCaptureRepresentativeState(); + // 260626Cl: 代表プロファイル (references/FE01-03.pdi) を読み込み、fayalite の回折線を重ねた状態で撮る。 + var selected = mainForm.PrepareCaptureRepresentativeState(RepresentativeProfilePath()); trace($"FormMain\tINFO\tcapture crystal={(selected ? mainForm.CurrentCrystal?.Name : "not set")}"); break; case Crystallography.Controls.FormMacro macroForm: diff --git a/PDIndexer/PDIndexer.csproj b/PDIndexer/PDIndexer.csproj index 98fd6d9..e154df4 100644 --- a/PDIndexer/PDIndexer.csproj +++ b/PDIndexer/PDIndexer.csproj @@ -128,12 +128,16 @@ - - PreserveNewest - - - PreserveNewest - + SettingsSingleFileGenerator Settings.Designer.cs diff --git a/PDIndexer/PDIndexerLocalizationData.cs b/PDIndexer/PDIndexerLocalizationData.cs new file mode 100644 index 0000000..ca4af99 --- /dev/null +++ b/PDIndexer/PDIndexerLocalizationData.cs @@ -0,0 +1,151 @@ +namespace PDIndexer; + +// 260625Cl 自動生成 (tools/i18n_gen_codedata.py 由来)。手で編集しない。 +// 多言語化 Phase 2: Localizable=false フォームの Designer 直書き可視ラベルの 11 言語訳テーブル。 +// 起動時に Register() を呼ぶと、共有 Crystallography.Localization の中央レジストリへ app-local provider +// として merge される。CodeLocalizer が FullName キー("PDIndexer.
")で引いて実行時に差し替える。 +internal static class PDIndexerLocalizationData +{ + /// フォーム生成前に1回呼ぶこと (Program.Main 冒頭)。 + public static void Register() => Crystallography.Localization.AddProvider(Populate); + + private static void Populate(System.Collections.Generic.Dictionary reg) + { + reg["PDIndexer.FormAtomicPositionFinder"] = new Crystallography.Localization.Entry[] + { + new("dataGridViewCheckBoxColumn1", "HeaderText", "Check", "チェック", "Häkchen", "Cocher", "Marcar", "Marcar", "Spunta", "Отметка", "勾选", "勾選", "선택"), + new("dataGridViewTextBoxColumn7", "HeaderText", "Intensity", "強度", "Intensität", "Intensité", "Intensidad", "Intensidade", "Intensità", "Интенсивность", "强度", "強度", "강도"), + new("Delete", "Text", "Delete", "削除", "Löschen", "Supprimer", "Eliminar", "Excluir", "Elimina", "Удалить", "删除", "刪除", "삭제"), + new("dataGridViewTextBoxColumn8", "HeaderText", "Index", "指数", "Index", "Indice", "Índice", "Índice", "Indice", "Индекс", "指数", "指數", "지수"), + new("label19", "Text", "Crystal System", "晶系", "Kristallsystem", "Système cristallin", "Sistema cristalino", "Sistema cristalino", "Sistema cristallino", "Кристаллическая система", "晶系", "晶系", "결정계"), + new("tabPage1", "Text", "Symmetry", "対称性", "Symmetrie", "Symétrie", "Simetría", "Simetria", "Simmetria", "Симметрия", "对称性", "對稱性", "대칭성"), + new("groupBox4", "Text", "Cell Parameter", "格子定数", "Gitterparameter", "Paramètres de maille", "Parámetros de celda", "Parâmetros de célula", "Parametri di cella", "Параметры ячейки", "晶胞参数", "晶胞參數", "격자 상수"), + new("tabPage2", "Text", "Chemistry", "化学組成", "Chemie", "Chimie", "Química", "Química", "Chimica", "Химический состав", "化学组成", "化學組成", "화학 조성"), + new("labelActinoid2", "Text", "Ac: Actinoid", "Ac: アクチノイド", "Ac: Actinoide", "Ac : Actinides", "Ac: Actínidos", "Ac: Actinídeos", "Ac: Attinoidi", "Ac: Актиноиды", "Ac：锕系", "Ac：錒系", "Ac: 악티늄족"), + new("labelLanthanoid2", "Text", "La: Lanthanoid", "La: ランタノイド", "La: Lanthanoide", "La : Lanthanides", "La: Lantánidos", "La: Lantanídeos", "La: Lantanoidi", "La: Лантаноиды", "La：镧系", "La：鑭系", "La: 란타넘족"), + new("labelActinoid1", "Text", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac"), + new("label3", "Text", "Total atoms in unit cell", "単位格子中の全原子数", "Gesamtatome in Elementarzelle", "Atomes totaux dans la maille", "Átomos totales en la celda unidad", "Átomos totais na célula unitária", "Atomi totali nella cella elementare", "Всего атомов в элементарной ячейке", "晶胞中原子总数", "晶胞中原子總數", "단위 격자 내 전체 원자 수"), + new("label1", "Text", "Formula", "化学式", "Summenformel", "Formule brute", "Fórmula", "Fórmula", "Formula", "Формула", "化学式", "化學式", "화학식"), + new("labelLanthanoid1", "Text", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La"), + new("tabPage3", "Text", "Diffraction Data", "回折データ", "Beugungsdaten", "Données de diffraction", "Datos de difracción", "Dados de difração", "Dati di diffrazione", "Данные дифракции", "衍射数据", "繞射資料", "회절 데이터"), + new("label15", "Text", "Intensity (rel%)", "強度 (相対%)", "Intensität (rel.%)", "Intensité (rel%)", "Intensidad (rel%)", "Intensidade (rel%)", "Intensità (rel%)", "Интенсивность (отн.%)", "强度 (相对%)", "強度 (相對%)", "강도 (상대%)"), + new("buttonTest", "Text", "test", "テスト", "Test", "test", "prueba", "teste", "test", "тест", "测试", "測試", "테스트"), + new("buttonReindexPeaks", "Text", "Reindex peaks", "ピーク再指数付け", "Peaks neu indizieren", "Réindexer les pics", "Reindexar picos", "Reindexar picos", "Reindicizza picchi", "Переиндексировать пики", "重新标定峰", "重新標定峰", "피크 재지수화"), + new("buttonAddPeak", "Text", "↓ Add Peak ↓", "↓ ピーク追加 ↓", "↓ Peak hinzufügen ↓", "↓ Ajouter un pic ↓", "↓ Añadir pico ↓", "↓ Adicionar pico ↓", "↓ Aggiungi picco ↓", "↓ Добавить пик ↓", "↓ 添加峰 ↓", "↓ 新增峰 ↓", "↓ 피크 추가 ↓"), + new("groupBox2", "Text", "Combine adjacent peaks", "隣接ピークを結合", "Benachbarte Peaks zusammenführen", "Combiner les pics adjacents", "Combinar picos adyacentes", "Combinar picos adjacentes", "Combina picchi adiacenti", "Объединить соседние пики", "合并相邻峰", "合併相鄰峰", "인접 피크 결합"), + new("radioButtonAngleThreshold", "Text", "Angle Threshold", "角度しきい値", "Winkelschwelle", "Seuil d'angle", "Umbral de ángulo", "Limiar de ângulo", "Soglia angolo", "Порог по углу", "角度阈值", "角度閾值", "각도 임계값"), + new("radioButtonEnergyThreshold", "Text", "Energy threshold", "エネルギーしきい値", "Energieschwelle", "Seuil d'énergie", "Umbral de energía", "Limiar de energia", "Soglia energia", "Порог по энергии", "能量阈值", "能量閾值", "에너지 임계값"), + new("label4", "Text", "eV", "eV", "eV", "eV", "eV", "eV", "eV", "эВ", "eV", "eV", "eV"), + new("groupBox1", "Text", "Wave source && length", "線源 && 波長", "Strahlungsart && Wellenlänge", "Source && longueur d'onde", "Fuente && longitud de onda", "Fonte && comprimento de onda", "Sorgente && lunghezza d'onda", "Источник && длина волны", "射线源 && 波长", "射線源 && 波長", "선원 && 파장"), + new("Check", "HeaderText", "Check", "チェック", "Häkchen", "Cocher", "Marcar", "Marcar", "Spunta", "Отметка", "勾选", "勾選", "선택"), + new("dataGridViewTextBoxColumn5", "HeaderText", "Residual", "残差", "Residuum", "Résidu", "Residuo", "Resíduo", "Residuo", "Невязка", "残差", "殘差", "잔차"), + new("infoDataGridViewTextBoxColumn", "HeaderText", "Info", "情報", "Info", "Info", "Info", "Info", "Info", "Сведения", "信息", "資訊", "정보"), + new("fileToolStripMenuItem", "Text", "File", "ファイル", "Datei", "Fichier", "Archivo", "Arquivo", "File", "Файл", "文件", "檔案", "파일"), + new("readFileToolStripMenuItem", "Text", "Read File", "ファイルを読み込み", "Datei lesen", "Lire le fichier", "Leer archivo", "Ler arquivo", "Leggi file", "Прочитать файл", "读取文件", "讀取檔案", "파일 읽기"), + new("saveFileToolStripMenuItem", "Text", "Save File", "ファイルを保存", "Datei speichern", "Enregistrer le fichier", "Guardar archivo", "Salvar arquivo", "Salva file", "Сохранить файл", "保存文件", "儲存檔案", "파일 저장"), + new("toolStripStatusLabelCounter", "Text", "Step: ", "ステップ: ", "Schritt: ", "Étape : ", "Paso: ", "Etapa: ", "Passo: ", "Шаг: ", "步骤: ", "步驟: ", "단계: "), + new("dataGridViewTextBoxColumn1", "HeaderText", "Crystal", "結晶", "Kristall", "Cristal", "Cristal", "Cristal", "Cristallo", "Кристалл", "晶体", "晶體", "결정"), + new("label6", "Text", "Hybridization", "混成", "Hybridisierung", "Hybridation", "Hibridación", "Hibridização", "Ibridazione", "Гибридизация", "杂化", "混成", "혼성"), + new("label7", "Text", "Shaking", "シェイキング", "Rütteln", "Agitation", "Agitación", "Agitação", "Scuotimento", "Встряхивание", "抖动", "抖動", "흔들기"), + new("label8", "Text", "Randomization", "ランダム化", "Randomisierung", "Randomisation", "Aleatorización", "Aleatorização", "Randomizzazione", "Рандомизация", "随机化", "隨機化", "무작위화"), + new("dataGridViewTextBoxColumn2", "HeaderText", "Crystal", "結晶", "Kristall", "Cristal", "Cristal", "Cristal", "Cristallo", "Кристалл", "晶体", "晶體", "결정"), + new("dataGridViewTextBoxColumn3", "HeaderText", "Crystal", "結晶", "Kristall", "Cristal", "Cristal", "Cristal", "Cristallo", "Кристалл", "晶体", "晶體", "결정"), + new("dataGridViewTextBoxColumn4", "HeaderText", "Crystal", "結晶", "Kristall", "Cristal", "Cristal", "Cristal", "Cristallo", "Кристалл", "晶体", "晶體", "결정"), + new("groupBox3", "Text", "Ion Radius", "イオン半径", "Ionenradius", "Rayon ionique", "Radio iónico", "Raio iônico", "Raggio ionico", "Ионный радиус", "离子半径", "離子半徑", "이온 반지름"), + new("label17", "Text", "Hybridization", "混成", "Hybridisierung", "Hybridation", "Hibridación", "Hibridização", "Ibridazione", "Гибридизация", "杂化", "混成", "혼성"), + new("label20", "Text", "Randomization", "ランダム化", "Randomisierung", "Randomisation", "Aleatorización", "Aleatorização", "Randomizzazione", "Рандомизация", "随机化", "隨機化", "무작위화"), + new("label22", "Text", "Shaking", "シェイキング", "Rütteln", "Agitation", "Agitación", "Agitação", "Scuotimento", "Встряхивание", "抖动", "抖動", "흔들기"), + new("groupBox6", "Text", "Balance of algorithm", "アルゴリズムのバランス", "Balance des Algorithmus", "Équilibre de l'algorithme", "Equilibrio del algoritmo", "Equilíbrio do algoritmo", "Bilanciamento dell'algoritmo", "Баланс алгоритма", "算法平衡", "演算法平衡", "알고리즘 균형"), + new("label31", "Text", "Thread", "スレッド", "Thread", "Thread", "Subproceso", "Thread", "Thread", "Поток", "线程", "執行緒", "스레드"), + }; + reg["PDIndexer.FormCellFinder"] = new Crystallography.Localization.Entry[] + { + new("fileToolStripMenuItem", "Text", "File", "ファイル", "Datei", "Fichier", "Archivo", "Arquivo", "File", "Файл", "文件", "檔案", "파일"), + new("loadToolStripMenuItem", "Text", "Load", "読み込み", "Laden", "Charger", "Cargar", "Carregar", "Carica", "Загрузить", "加载", "載入", "불러오기"), + new("label19", "Text", "Crystal System", "晶系", "Kristallsystem", "Système cristallin", "Sistema cristalino", "Sistema cristalino", "Sistema cristallino", "Кристаллическая система", "晶系", "晶系", "결정계"), + new("groupBox1", "Text", "Restrictions of cell parameters", "格子定数の制約", "Einschränkungen der Gitterkonstanten", "Contraintes des paramètres de maille", "Restricciones de los parámetros de celda", "Restrições dos parâmetros de célula", "Vincoli dei parametri di cella", "Ограничения параметров ячейки", "晶胞参数约束", "晶胞參數限制", "격자 상수 제약"), + new("useForCalcDataGridViewCheckBoxColumn1", "HeaderText", "Use fo Calc.", "計算に使用", "Für Ber.", "Calcul", "Usar cálc.", "Usar cálc.", "Usa calc.", "Для расч.", "用于计算", "用於計算", "계산 사용"), + new("reliabilityDataGridViewTextBoxColumn", "HeaderText", "Reliability", "信頼度", "Zuverlässigkeit", "Fiabilité", "Fiabilidad", "Confiabilidade", "Affidabilità", "Надёжность", "可靠度", "可靠度", "신뢰도"), + new("dObsDataGridViewTextBoxColumn3", "HeaderText", "d_obs", "d_obs", "d_obs", "d_obs", "d_obs", "d_obs", "d_obs", "d_obs", "d_obs", "d_obs", "d_obs"), + new("dCalcDataGridViewTextBoxColumn1", "HeaderText", "d_calc", "d_calc", "d_calc", "d_calc", "d_calc", "d_calc", "d_calc", "d_calc", "d_calc", "d_calc", "d_calc"), + new("diff", "HeaderText", "diff", "差", "Diff.", "diff.", "dif.", "dif.", "diff.", "разн.", "差值", "差值", "차이"), + new("Intensity", "HeaderText", "Int.", "強度", "Int.", "Int.", "Int.", "Int.", "Int.", "Инт.", "强度", "強度", "강도"), + new("Delete", "Text", "Delete", "削除", "Löschen", "Supprimer", "Eliminar", "Excluir", "Elimina", "Удалить", "删除", "刪除", "삭제"), + new("groupBox2", "Text", "Peak Information", "ピーク情報", "Peak-Informationen", "Informations sur les pics", "Información de picos", "Informação de picos", "Informazioni sui picchi", "Информация о пиках", "峰信息", "峰資訊", "피크 정보"), + new("label8", "Text", "Reliability", "信頼度", "Zuverlässigkeit", "Fiabilité", "Fiabilidad", "Confiabilidade", "Affidabilità", "Надёжность", "可靠度", "可靠度", "신뢰도"), + new("buttonAddPeak", "Text", "↓ Add Peak ↓", "↓ ピーク追加 ↓", "↓ Peak hinzufügen ↓", "↓ Ajouter un pic ↓", "↓ Añadir pico ↓", "↓ Adicionar pico ↓", "↓ Aggiungi picco ↓", "↓ Добавить пик ↓", "↓ 添加峰 ↓", "↓ 新增峰 ↓", "↓ 피크 추가 ↓"), + new("volumeDataGridViewTextBoxColumn1", "HeaderText", "Volume", "体積", "Volumen", "Volume", "Volumen", "Volume", "Volume", "Объём", "体积", "體積", "부피"), + new("σDQDataGridViewTextBoxColumn", "HeaderText", "ΣdQ", "ΣdQ", "ΣdQ", "ΣdQ", "ΣdQ", "ΣdQ", "ΣdQ", "ΣdQ", "ΣdQ", "ΣdQ", "ΣdQ"), + new("alphaDataGridViewTextBoxColumn", "HeaderText", "alpha", "alpha", "alpha", "alpha", "alpha", "alpha", "alpha", "alpha", "alpha", "alpha", "alpha"), + new("betaDataGridViewTextBoxColumn", "HeaderText", "beta", "beta", "beta", "beta", "beta", "beta", "beta", "beta", "beta", "beta", "beta"), + new("gammaDataGridViewTextBoxColumn", "HeaderText", "gamma", "gamma", "gamma", "gamma", "gamma", "gamma", "gamma", "gamma", "gamma", "gamma", "gamma"), + new("volumeDataGridViewTextBoxColumn", "HeaderText", "Volume", "体積", "Volumen", "Volume", "Volumen", "Volume", "Volume", "Объём", "体积", "體積", "부피"), + new("label9", "Text", "Candidates (best 300)", "候補 (上位 300)", "Kandidaten (beste 300)", "Candidats (300 meilleurs)", "Candidatos (mejores 300)", "Candidatos (300 melhores)", "Candidati (migliori 300)", "Кандидаты (лучшие 300)", "候选 (最佳 300)", "候選 (最佳 300)", "후보 (상위 300)"), + new("toolStripStatusLabelTryNumber", "Text", "Try Number: ", "試行回数: ", "Versuchsnummer: ", "Numéro d'essai : ", "Número de intento: ", "Número de tentativa: ", "Numero tentativo: ", "Номер попытки: ", "尝试次数: ", "嘗試次數: ", "시도 횟수: "), + new("button1", "Text", "Resume!", "再開!", "Fortsetzen!", "Reprendre !", "¡Reanudar!", "Retomar!", "Riprendi!", "Возобновить!", "继续!", "繼續!", "재개!"), + new("dObsDataGridViewTextBoxColumn", "HeaderText", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs"), + new("reliabilityDataGridViewTextBoxColumn1", "HeaderText", "Reliability", "信頼度", "Zuverlässigkeit", "Fiabilité", "Fiabilidad", "Confiabilidade", "Affidabilità", "Надёжность", "可靠度", "可靠度", "신뢰도"), + new("useForCalcDataGridViewCheckBoxColumn", "HeaderText", "Use for Calc.", "計算に使用", "Für Ber.", "Calcul", "Usar cálc.", "Usar cálc.", "Usa calc.", "Для расч.", "用于计算", "用於計算", "계산 사용"), + new("dCalcDataGridViewTextBoxColumn", "HeaderText", "d calc", "d calc", "d calc", "d calc", "d calc", "d calc", "d calc", "d calc", "d calc", "d calc", "d calc"), + new("dObsDataGridViewTextBoxColumn1", "HeaderText", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs"), + new("dObsDataGridViewTextBoxColumn2", "HeaderText", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs", "d obs"), + new("Reliability", "HeaderText", "Reliability", "信頼度", "Zuverlässigkeit", "Fiabilité", "Fiabilidad", "Confiabilidade", "Affidabilità", "Надёжность", "可靠度", "可靠度", "신뢰도"), + new("ColumnDelete", "Text", "delete", "削除", "löschen", "supprimer", "eliminar", "excluir", "elimina", "удалить", "删除", "刪除", "삭제"), + new("groupBox3", "Text", "Wave Source", "線源", "Strahlungsart", "Source de rayonnement", "Fuente de radiación", "Fonte de radiação", "Sorgente di radiazione", "Источник излучения", "波源", "波源", "선원"), + new("label10", "Text", "Y-Axis", "Y軸", "Y-Achse", "Axe Y", "Eje Y", "Eixo Y", "Asse Y", "Ось Y", "Y轴", "Y軸", "Y축"), + new("label11", "Text", "X-Axis", "X軸", "X-Achse", "Axe X", "Eje X", "Eixo X", "Asse X", "Ось X", "X轴", "X軸", "X축"), + new("buttonSendToAtomicPositionFinder", "Text", "Send the selected cell constant to \\\"Atomic Position Finder\\\"", "選択した格子定数を「Atomic Position Finder」に送信", "Ausgewählte Gitterkonstante an \\\"Atomic Position Finder\\\" senden", "Envoyer le paramètre de maille sélectionné vers \\\"Atomic Position Finder\\\"", "Enviar el parámetro de celda seleccionado a \\\"Atomic Position Finder\\\"", "Enviar o parâmetro de célula selecionado para \\\"Atomic Position Finder\\\"", "Invia il parametro di cella selezionato a \\\"Atomic Position Finder\\\"", "Отправить выбранный параметр ячейки в \\\"Atomic Position Finder\\\"", "将选定的晶胞参数发送到 \\\"Atomic Position Finder\\\"", "將選定的晶胞參數傳送到 \\\"Atomic Position Finder\\\"", "선택한 격자 상수를 \\\"Atomic Position Finder\\\"로 보내기"), + }; + reg["PDIndexer.FormExportGSAS"] = new Crystallography.Localization.Entry[] + { + new("checkBox1", "Text", "Overwrite below information, if crystal phase already exists", "結晶相が既に存在する場合、以下の情報で上書きする", "Untenstehende Informationen überschreiben, falls Kristallphase bereits vorhanden", "Écraser les informations ci-dessous si la phase cristalline existe déjà", "Sobrescribir la información siguiente si la fase cristalina ya existe", "Sobrescrever as informações abaixo se a fase cristalina já existir", "Sovrascrivi le informazioni sottostanti se la fase cristallina esiste già", "Перезаписать приведённую ниже информацию, если кристаллическая фаза уже существует", "若晶相已存在，则用以下信息覆盖", "若晶相已存在，則用下列資訊覆寫", "결정상이 이미 존재하면 아래 정보로 덮어쓰기"), + new("checkBox2", "Text", "Use template file", "テンプレートファイルを使用", "Vorlagendatei verwenden", "Utiliser un fichier modèle", "Usar archivo de plantilla", "Usar arquivo de modelo", "Usa file modello", "Использовать файл шаблона", "使用模板文件", "使用範本檔案", "템플릿 파일 사용"), + new("checkBox3", "Text", "Cell constants", "格子定数", "Gitterkonstanten", "Paramètres de maille", "Parámetros de celda", "Parâmetros de célula", "Parametri di cella", "Параметры ячейки", "晶胞参数", "晶胞參數", "격자 상수"), + new("checkBox4", "Text", "Coordinates", "原子座標", "Koordinaten", "Coordonnées", "Coordenadas", "Coordenadas", "Coordinate", "Координаты", "坐标", "座標", "좌표"), + new("checkBox5", "Text", "Occupancies", "占有率", "Besetzungen", "Occupations", "Ocupaciones", "Ocupações", "Occupazioni", "Заселённости", "占有率", "佔有率", "점유율"), + new("checkBox6", "Text", "Displacement parameters (U)", "変位パラメータ (U)", "Auslenkungsparameter (U)", "Paramètres de déplacement (U)", "Parámetros de desplazamiento (U)", "Parâmetros de deslocamento (U)", "Parametri di spostamento (U)", "Параметры смещения (U)", "位移参数 (U)", "位移參數 (U)", "변위 매개변수 (U)"), + new("label2", "Text", "EXP file contents", "EXP ファイルの内容", "Inhalt der EXP-Datei", "Contenu du fichier EXP", "Contenido del archivo EXP", "Conteúdo do arquivo EXP", "Contenuto del file EXP", "Содержимое файла EXP", "EXP 文件内容", "EXP 檔案內容", "EXP 파일 내용"), + new("buttonOpen", "Text", "Open", "開く", "Öffnen", "Ouvrir", "Abrir", "Abrir", "Apri", "Открыть", "打开", "開啟", "열기"), + new("buttonOK", "Text", "OK", "OK", "OK", "OK", "Aceptar", "OK", "OK", "OK", "确定", "確定", "확인"), + new("buttonCancel", "Text", "Cancel", "キャンセル", "Abbrechen", "Annuler", "Cancelar", "Cancelar", "Annulla", "Отмена", "取消", "取消", "취소"), + new("checkBox7", "Text", "Create Exp file", "Exp ファイルを作成", "Exp-Datei erstellen", "Créer un fichier Exp", "Crear archivo Exp", "Criar arquivo Exp", "Crea file Exp", "Создать файл Exp", "创建 Exp 文件", "建立 Exp 檔案", "Exp 파일 생성"), + new("label1", "Text", "GSA file contents", "GSA ファイルの内容", "Inhalt der GSA-Datei", "Contenu du fichier GSA", "Contenido del archivo GSA", "Conteúdo do arquivo GSA", "Contenuto del file GSA", "Содержимое файла GSA", "GSA 文件内容", "GSA 檔案內容", "GSA 파일 내용"), + new("this", "Text", "Export GSAS file -option-", "GSAS ファイルのエクスポート -オプション-", "GSAS-Datei exportieren -Optionen-", "Exporter le fichier GSAS -option-", "Exportar archivo GSAS -opción-", "Exportar arquivo GSAS -opção-", "Esporta file GSAS -opzione-", "Экспорт файла GSAS -параметры-", "导出 GSAS 文件 -选项-", "匯出 GSAS 檔案 -選項-", "GSAS 파일 내보내기 -옵션-"), + }; + reg["PDIndexer.FormLPO"] = new Crystallography.Localization.Entry[] + { + new("buttonGetPeakIntensities", "Text", "Get peak intensities", "ピーク強度を取得", "Peak-Intensitäten abrufen", "Obtenir les intensités des pics", "Obtener intensidades de picos", "Obter intensidades dos picos", "Ottieni intensità dei picchi", "Получить интенсивности пиков", "获取峰强度", "取得峰強度", "피크 강도 가져오기"), + new("buttonAnalyze", "Text", "Analyze LPO", "LPO を解析", "LPO analysieren", "Analyser la LPO", "Analizar LPO", "Analisar LPO", "Analizza LPO", "Анализ LPO", "分析 LPO", "分析 LPO", "LPO 분석"), + new("label4", "Text", "Resolution", "分解能", "Auflösung", "Résolution", "Resolución", "Resolução", "Risoluzione", "Разрешение", "分辨率", "解析度", "분해능"), + new("label6", "Text", "HWHM", "HWHM", "HWHM", "HWHM", "HWHM", "HWHM", "HWHM", "HWHM", "HWHM", "HWHM", "HWHM"), + }; + reg["PDIndexer.FormLimitChanger"] = new Crystallography.Localization.Entry[] + { + new("buttonCancel", "Text", "Cancel", "キャンセル", "Abbrechen", "Annuler", "Cancelar", "Cancelar", "Annulla", "Отмена", "取消", "取消", "취소"), + new("buttonOK", "Text", "OK", "OK", "OK", "OK", "Aceptar", "OK", "OK", "OK", "确定", "確定", "확인"), + new("label1", "Text", "Maximum X", "X 最大値", "Maximum X", "X maximum", "X máximo", "X máximo", "X massimo", "Максимум X", "X 最大值", "X 最大值", "X 최댓값"), + new("label2", "Text", "Minimum X", "X 最小値", "Minimum X", "X minimum", "X mínimo", "X mínimo", "X minimo", "Минимум X", "X 最小值", "X 最小值", "X 최솟값"), + new("label3", "Text", "Maximum Y", "Y 最大値", "Maximum Y", "Y maximum", "Y máximo", "Y máximo", "Y massimo", "Максимум Y", "Y 最大值", "Y 最大值", "Y 최댓값"), + new("label4", "Text", "Minimum Y", "Y 最小値", "Minimum Y", "Y minimum", "Y mínimo", "Y mínimo", "Y minimo", "Минимум Y", "Y 最小值", "Y 最小值", "Y 최솟값"), + }; + reg["PDIndexer.FormPrintOption"] = new Crystallography.Localization.Entry[] + { + new("button1", "Text", "OK", "OK", "OK", "OK", "Aceptar", "OK", "OK", "OK", "确定", "確定", "확인"), + new("button2", "Text", "Cancel", "キャンセル", "Abbrechen", "Annuler", "Cancelar", "Cancelar", "Annulla", "Отмена", "取消", "取消", "취소"), + new("checkBoxPrintProfileName", "Text", "Print Profile Name", "プロファイル名を印刷", "Profilnamen drucken", "Imprimer le nom du profil", "Imprimir nombre del perfil", "Imprimir nome do perfil", "Stampa nome del profilo", "Печать имени профиля", "打印图谱名称", "列印圖譜名稱", "프로파일 이름 인쇄"), + new("radioButtonUpperLeft", "Text", "Upper Left", "左上", "Oben links", "En haut à gauche", "Superior izquierda", "Superior esquerdo", "In alto a sinistra", "Слева вверху", "左上", "左上", "왼쪽 위"), + new("radioButtonUpperRight", "Text", "Upper Right", "右上", "Oben rechts", "En haut à droite", "Superior derecha", "Superior direito", "In alto a destra", "Справа вверху", "右上", "右上", "오른쪽 위"), + new("radioButtonLowerLeft", "Text", "Lower Left", "左下", "Unten links", "En bas à gauche", "Inferior izquierda", "Inferior esquerdo", "In basso a sinistra", "Слева внизу", "左下", "左下", "왼쪽 아래"), + new("radioButtonLowerRight", "Text", "Lower Right", "右下", "Unten rechts", "En bas à droite", "Inferior derecha", "Inferior direito", "In basso a destra", "Справа внизу", "右下", "右下", "오른쪽 아래"), + new("checkBoxPrintProfile", "Text", "Print Profile", "プロファイルを印刷", "Profil drucken", "Imprimer le profil", "Imprimir perfil", "Imprimir perfil", "Stampa profilo", "Печать профиля", "打印图谱", "列印圖譜", "프로파일 인쇄"), + new("checkBoxPrintDiffractionPeak", "Text", "Print Diffraction Peak", "回折ピークを印刷", "Beugungspeak drucken", "Imprimer le pic de diffraction", "Imprimir pico de difracción", "Imprimir pico de difração", "Stampa picco di diffrazione", "Печать дифракционного пика", "打印衍射峰", "列印繞射峰", "회절 피크 인쇄"), + new("this", "Text", "Print Option", "印刷オプション", "Druckoptionen", "Options d'impression", "Opciones de impresión", "Opções de impressão", "Opzioni di stampa", "Параметры печати", "打印选项", "列印選項", "인쇄 옵션"), + }; + reg["PDIndexer.FormTwoThetaCalibration"] = new Crystallography.Localization.Entry[] + { + new("buttonRevert", "Text", "Revert", "元に戻す", "Zurücksetzen", "Rétablir", "Revertir", "Reverter", "Ripristina", "Вернуть", "还原", "還原", "되돌리기"), + new("label2", "Text", "Order", "次数", "Ordnung", "Ordre", "Orden", "Ordem", "Ordine", "Порядок", "阶数", "階數", "차수"), + new("this", "Text", "2θ Calibration", "2θ 較正", "2θ-Kalibrierung", "Étalonnage 2θ", "Calibración 2θ", "Calibração 2θ", "Calibrazione 2θ", "Калибровка 2θ", "2θ 校准", "2θ 校正", "2θ 보정"), + }; + } +} diff --git a/PDIndexer/PdiText.cs b/PDIndexer/PdiText.cs new file mode 100644 index 0000000..1e668fe --- /dev/null +++ b/PDIndexer/PdiText.cs @@ -0,0 +1,63 @@ +namespace PDIndexer; + +// 260625Cl 自動生成 (tools/i18n_gen_dynamic.py 由来)。手で編集しない。 +// 多言語化 Phase 2a: コード側で実行時に組み立てる動的 UI 文字列の 11 言語訳アクセサ。 +// ボタン状態 (Find!/Stop! 等)・進捗フォーマット・MessageBox・日本語only の英語 canonical 化・ +// 起動スプラッシュの永続表示。呼び出し側は PdiText.Xxx で参照し、{0}/{1} は string.Format で埋める。 +internal static class PdiText +{ + /// Find (find) + public static string Find => Crystallography.Localization.Loc(en: "Find!", ja: "検索!", de: "Suchen!", fr: "Trouver !", es: "¡Buscar!", pt: "Buscar!", it: "Trova!", ru: "Найти!", zhHans: "查找!", zhHant: "尋找!", ko: "찾기!"); + /// Stop (stop) + public static string Stop => Crystallography.Localization.Loc(en: "Stop!", ja: "停止!", de: "Stopp!", fr: "Arrêter !", es: "¡Detener!", pt: "Parar!", it: "Stop!", ru: "Стоп!", zhHans: "停止!", zhHant: "停止!", ko: "정지!"); + /// Start (start) + public static string Start => Crystallography.Localization.Loc(en: "Start", ja: "開始", de: "Start", fr: "Démarrer", es: "Iniciar", pt: "Iniciar", it: "Avvia", ru: "Старт", zhHans: "开始", zhHant: "開始", ko: "시작"); + /// Resume (resume) + public static string Resume => Crystallography.Localization.Loc(en: "Resume", ja: "再開", de: "Fortsetzen", fr: "Reprendre", es: "Reanudar", pt: "Retomar", it: "Riprendi", ru: "Продолжить", zhHans: "继续", zhHant: "繼續", ko: "재개"); + /// TryNumber (tryNumber) + public static string TryNumber => Crystallography.Localization.Loc(en: "Try Number: {0}", ja: "試行回数: {0}", de: "Versuch Nr.: {0}", fr: "Numéro d'essai : {0}", es: "Número de intento: {0}", pt: "Número da tentativa: {0}", it: "Numero di tentativo: {0}", ru: "Номер попытки: {0}", zhHans: "尝试次数: {0}", zhHant: "嘗試次數: {0}", ko: "시도 횟수: {0}"); + /// StepStat (stepStat) + public static string StepStat => Crystallography.Localization.Loc(en: "total: {0} steps, {1} step/ms", ja: "合計: {0} steps, {1} step/ms", de: "Gesamt: {0} steps, {1} step/ms", fr: "total : {0} steps, {1} step/ms", es: "total: {0} steps, {1} step/ms", pt: "total: {0} steps, {1} step/ms", it: "totale: {0} steps, {1} step/ms", ru: "всего: {0} steps, {1} step/ms", zhHans: "总计: {0} steps, {1} step/ms", zhHant: "總計: {0} steps, {1} step/ms", ko: "합계: {0} steps, {1} step/ms"); + /// ClearCrystals (clearCrystals) + public static string ClearCrystals => Crystallography.Localization.Loc(en: "Do you want to clear all crystals?", ja: "すべての結晶をクリアしますか?", de: "Möchten Sie alle Kristalle löschen?", fr: "Voulez-vous effacer tous les cristaux ?", es: "¿Desea borrar todos los cristales?", pt: "Deseja limpar todos os cristais?", it: "Vuoi eliminare tutti i cristalli?", ru: "Очистить все кристаллы?", zhHans: "是否清除所有晶体?", zhHant: "是否清除所有晶體?", ko: "모든 결정을 지우시겠습니까?"); + /// DeleteProfiles (deleteProfiles) + public static string DeleteProfiles => Crystallography.Localization.Loc(en: "Do you want to delete all profiles?", ja: "すべてのプロファイルを削除しますか?", de: "Möchten Sie alle Profile löschen?", fr: "Voulez-vous supprimer tous les profils ?", es: "¿Desea eliminar todos los perfiles?", pt: "Deseja excluir todos os perfis?", it: "Vuoi eliminare tutti i profili?", ru: "Удалить все профили?", zhHans: "是否删除所有谱图?", zhHant: "是否刪除所有譜圖?", ko: "모든 프로파일을 삭제하시겠습니까?"); + /// ClipboardFail (clipboardFail) + public static string ClipboardFail => Crystallography.Localization.Loc(en: "Failed to read clipboard information. Sorry.", ja: "クリップボードの情報の読み取りに失敗しました。申し訳ありません。", de: "Die Zwischenablage konnte nicht gelesen werden. Entschuldigung.", fr: "Échec de la lecture du presse-papiers. Désolé.", es: "No se pudo leer la información del portapapeles. Lo sentimos.", pt: "Falha ao ler as informações da área de transferência. Desculpe.", it: "Impossibile leggere le informazioni degli appunti. Spiacenti.", ru: "Не удалось прочитать данные буфера обмена. Извините.", zhHans: "读取剪贴板信息失败。抱歉。", zhHant: "讀取剪貼簿資訊失敗。抱歉。", ko: "클립보드 정보를 읽지 못했습니다. 죄송합니다."); + /// MultiProfileSetting (multiProfileSetting) + public static string MultiProfileSetting => Crystallography.Localization.Loc(en: "Now loading multiple profiles. Do you use this setting for the following profiles?", ja: "複数のプロファイルを読み込んでいます。この設定を以降のプロファイルにも使用しますか?", de: "Es werden mehrere Profile geladen. Möchten Sie diese Einstellung für die folgenden Profile verwenden?", fr: "Chargement de plusieurs profils en cours. Voulez-vous utiliser ce paramètre pour les profils suivants ?", es: "Cargando varios perfiles. ¿Desea utilizar esta configuración para los siguientes perfiles?", pt: "Carregando vários perfis. Deseja usar esta configuração para os perfis a seguir?", it: "Caricamento di più profili in corso. Vuoi usare questa impostazione per i profili seguenti?", ru: "Загружается несколько профилей. Использовать эту настройку для следующих профилей?", zhHans: "正在加载多个谱图。是否对以下谱图使用此设置?", zhHant: "正在載入多個譜圖。是否對以下譜圖使用此設定?", ko: "여러 프로파일을 불러오는 중입니다. 다음 프로파일에도 이 설정을 사용하시겠습니까?"); + /// MergeProfiles (mergeProfiles) + public static string MergeProfiles => Crystallography.Localization.Loc(en: "Merge the profiles to one file? \r\n(if select No, each profiles will be saved separately \r\nwith the name of the input filename plus 'Profile Name'.)", ja: "プロファイルを1つのファイルに結合しますか? \r\n(いいえを選択すると、各プロファイルは入力ファイル名に 'Profile Name' を付けた名前で \r\n個別に保存されます。)", de: "Die Profile zu einer Datei zusammenführen? \r\n(Bei Auswahl von Nein wird jedes Profil separat \r\nmit dem Eingabedateinamen plus 'Profile Name' gespeichert.)", fr: "Fusionner les profils en un seul fichier ? \r\n(si vous choisissez Non, chaque profil sera enregistré séparément \r\nsous le nom du fichier d'entrée suivi de 'Profile Name'.)", es: "¿Combinar los perfiles en un solo archivo? \r\n(si selecciona No, cada perfil se guardará por separado \r\ncon el nombre del archivo de entrada más 'Profile Name'.)", pt: "Combinar os perfis em um único arquivo? \r\n(se selecionar Não, cada perfil será salvo separadamente \r\ncom o nome do arquivo de entrada mais 'Profile Name'.)", it: "Unire i profili in un unico file? \r\n(se selezioni No, ogni profilo verrà salvato separatamente \r\ncon il nome del file di input più 'Profile Name'.)", ru: "Объединить профили в один файл? \r\n(если выбрать Нет, каждый профиль будет сохранён отдельно \r\nс именем входного файла плюс 'Profile Name'.)", zhHans: "是否将谱图合并为一个文件? \r\n(若选择否,各谱图将以输入文件名加 'Profile Name' \r\n分别保存。)", zhHant: "是否將譜圖合併為一個檔案? \r\n(若選擇否,各譜圖將以輸入檔名加 'Profile Name' \r\n分別儲存。)", ko: "프로파일을 하나의 파일로 병합하시겠습니까? \r\n(아니요를 선택하면 각 프로파일은 입력 파일 이름에 'Profile Name'을 붙인 \r\n이름으로 개별 저장됩니다.)"); + /// DownloadFail (downloadFail) + public static string DownloadFail => Crystallography.Localization.Loc(en: "Failed to download {0}. \r\nSorry!", ja: "{0} のダウンロードに失敗しました。 \r\n申し訳ありません!", de: "{0} konnte nicht heruntergeladen werden. \r\nEntschuldigung!", fr: "Échec du téléchargement de {0}. \r\nDésolé !", es: "No se pudo descargar {0}. \r\n¡Lo sentimos!", pt: "Falha ao baixar {0}. \r\nDesculpe!", it: "Impossibile scaricare {0}. \r\nSpiacenti!", ru: "Не удалось загрузить {0}. \r\nИзвините!", zhHans: "下载 {0} 失败。 \r\n抱歉!", zhHant: "下載 {0} 失敗。 \r\n抱歉!", ko: "{0} 다운로드에 실패했습니다. \r\n죄송합니다!"); + /// UpdateCheckFail (updateCheckFail) + public static string UpdateCheckFail => Crystallography.Localization.Loc(en: "Failed update check. \r\nServer may be down. \r\nAccess {0}", ja: "更新の確認に失敗しました。 \r\nサーバーがダウンしている可能性があります。 \r\n{0} にアクセスしてください", de: "Update-Prüfung fehlgeschlagen. \r\nDer Server ist möglicherweise nicht erreichbar. \r\nRufen Sie {0} auf", fr: "Échec de la vérification des mises à jour. \r\nLe serveur est peut-être hors service. \r\nAccédez à {0}", es: "Error al comprobar las actualizaciones. \r\nEs posible que el servidor no esté disponible. \r\nAcceda a {0}", pt: "Falha na verificação de atualizações. \r\nO servidor pode estar fora do ar. \r\nAcesse {0}", it: "Controllo aggiornamenti non riuscito. \r\nIl server potrebbe non essere disponibile. \r\nVai a {0}", ru: "Не удалось проверить обновления. \r\nВозможно, сервер недоступен. \r\nПерейдите на {0}", zhHans: "更新检查失败。 \r\n服务器可能已停机。 \r\n请访问 {0}", zhHant: "更新檢查失敗。 \r\n伺服器可能已停機。 \r\n請存取 {0}", ko: "업데이트 확인에 실패했습니다. \r\n서버가 중단되었을 수 있습니다. \r\n{0}에 접속하세요"); + /// TitleWarning (titleWarning) + public static string TitleWarning => Crystallography.Localization.Loc(en: "Warning", ja: "警告", de: "Warnung", fr: "Avertissement", es: "Advertencia", pt: "Aviso", it: "Avviso", ru: "Предупреждение", zhHans: "警告", zhHant: "警告", ko: "경고"); + /// TitleOption (titleOption) + public static string TitleOption => Crystallography.Localization.Loc(en: "Option", ja: "オプション", de: "Option", fr: "Option", es: "Opción", pt: "Opção", it: "Opzione", ru: "Параметры", zhHans: "选项", zhHant: "選項", ko: "옵션"); + /// TitleExportOption (titleExportOption) + public static string TitleExportOption => Crystallography.Localization.Loc(en: "Export option", ja: "エクスポートオプション", de: "Exportoption", fr: "Option d'exportation", es: "Opción de exportación", pt: "Opção de exportação", it: "Opzioni di esportazione", ru: "Параметры экспорта", zhHans: "导出选项", zhHant: "匯出選項", ko: "내보내기 옵션"); + /// TitleError (titleError) + public static string TitleError => Crystallography.Localization.Loc(en: "Error", ja: "エラー", de: "Fehler", fr: "Erreur", es: "Error", pt: "Erro", it: "Errore", ru: "Ошибка", zhHans: "错误", zhHant: "錯誤", ko: "오류"); + /// TitleErrorBang (titleErrorBang) + public static string TitleErrorBang => Crystallography.Localization.Loc(en: "Error!", ja: "エラー!", de: "Fehler!", fr: "Erreur !", es: "¡Error!", pt: "Erro!", it: "Errore!", ru: "Ошибка!", zhHans: "错误!", zhHant: "錯誤!", ko: "오류!"); + /// CannotWriteFile (cannotWriteFile) + public static string CannotWriteFile => Crystallography.Localization.Loc(en: "Cannot write to file.", ja: "ファイルに書き込めません。", de: "Die Datei kann nicht geschrieben werden.", fr: "Impossible d'écrire dans le fichier.", es: "No se puede escribir en el archivo.", pt: "Não é possível gravar no arquivo.", it: "Impossibile scrivere sul file.", ru: "Не удалось записать в файл.", zhHans: "无法写入文件。", zhHant: "無法寫入檔案。", ko: "파일에 쓸 수 없습니다."); + /// OpenFittingForm (openFittingForm) + public static string OpenFittingForm => Crystallography.Localization.Loc(en: "Open the 'Fitting Diffraction Peak' form, check the peaks you want to analyze, then run.", ja: "'Fitting Diffraction Peak' フォームを開き、解析したいピークをチェックしてから実行してください。", de: "Öffnen Sie das Formular 'Fitting Diffraction Peak', markieren Sie die zu analysierenden Reflexe und führen Sie es dann aus.", fr: "Ouvrez le formulaire 'Fitting Diffraction Peak', cochez les pics à analyser, puis exécutez.", es: "Abra el formulario 'Fitting Diffraction Peak', marque los picos que desea analizar y luego ejecute.", pt: "Abra o formulário 'Fitting Diffraction Peak', marque os picos que deseja analisar e execute.", it: "Apri il modulo 'Fitting Diffraction Peak', seleziona i picchi da analizzare, quindi esegui.", ru: "Откройте форму 'Fitting Diffraction Peak', отметьте пики для анализа и запустите.", zhHans: "打开 'Fitting Diffraction Peak' 窗体,勾选要分析的峰,然后运行。", zhHant: "開啟 'Fitting Diffraction Peak' 視窗,勾選要分析的峰,然後執行。", ko: "'Fitting Diffraction Peak' 폼을 열고 분석할 피크를 체크한 후 실행하세요."); + /// InitFinished (initFinished) + public static string InitFinished => Crystallography.Localization.Loc(en: "Initializing has been finished successfully. You can close this window.", ja: "初期化が正常に完了しました。このウィンドウを閉じてかまいません。", de: "Die Initialisierung wurde erfolgreich abgeschlossen. Sie können dieses Fenster schließen.", fr: "L'initialisation s'est terminée avec succès. Vous pouvez fermer cette fenêtre.", es: "La inicialización se ha completado correctamente. Puede cerrar esta ventana.", pt: "A inicialização foi concluída com sucesso. Você pode fechar esta janela.", it: "L'inizializzazione è stata completata con successo. Puoi chiudere questa finestra.", ru: "Инициализация успешно завершена. Это окно можно закрыть.", zhHans: "初始化已成功完成。您可以关闭此窗口。", zhHant: "初始化已成功完成。您可以關閉此視窗。", ko: "초기화가 성공적으로 완료되었습니다. 이 창을 닫아도 됩니다."); + /// InitLoadTime (initLoadTime) + public static string InitLoadTime => Crystallography.Localization.Loc(en: "Initial loading time: {0} ms.", ja: "初回読み込み時間: {0} ms。", de: "Anfängliche Ladezeit: {0} ms.", fr: "Temps de chargement initial : {0} ms.", es: "Tiempo de carga inicial: {0} ms.", pt: "Tempo de carregamento inicial: {0} ms.", it: "Tempo di caricamento iniziale: {0} ms.", ru: "Время первоначальной загрузки: {0} ms.", zhHans: "初始加载时间: {0} ms。", zhHant: "初始載入時間: {0} ms。", ko: "초기 로딩 시간: {0} ms."); + /// ShiftFunction (shiftFunction) + public static string ShiftFunction => Crystallography.Localization.Loc(en: "Shift function: {0}", ja: "シフト関数: {0}", de: "Verschiebungsfunktion: {0}", fr: "Fonction de décalage : {0}", es: "Función de desplazamiento: {0}", pt: "Função de deslocamento: {0}", it: "Funzione di spostamento: {0}", ru: "Функция сдвига: {0}", zhHans: "平移函数: {0}", zhHant: "平移函數: {0}", ko: "이동 함수: {0}"); + /// NowCalibrating (nowCalibrating) + public static string NowCalibrating => Crystallography.Localization.Loc(en: "Now calibrating...", ja: "校正中...", de: "Kalibrierung läuft...", fr: "Calibrage en cours...", es: "Calibrando...", pt: "Calibrando...", it: "Calibrazione in corso...", ru: "Калибровка...", zhHans: "正在校准...", zhHant: "正在校正...", ko: "보정 중..."); + /// Calibrate (calibrate) + public static string Calibrate => Crystallography.Localization.Loc(en: "Calibrate", ja: "校正", de: "Kalibrieren", fr: "Calibrer", es: "Calibrar", pt: "Calibrar", it: "Calibra", ru: "Калибровать", zhHans: "校准", zhHant: "校正", ko: "보정"); + /// CalcTimePeakFitting (calcTimePeakFitting) + public static string CalcTimePeakFitting => Crystallography.Localization.Loc(en: "Calculating Time (Peak Fitting) : {0}ms", ja: "計算時間 (ピークフィッティング) : {0}ms", de: "Berechnungszeit (Peak-Anpassung) : {0}ms", fr: "Temps de calcul (ajustement de pic) : {0}ms", es: "Tiempo de cálculo (ajuste de pico) : {0}ms", pt: "Tempo de cálculo (ajuste de pico) : {0}ms", it: "Tempo di calcolo (adattamento del picco) : {0}ms", ru: "Время вычисления (подгонка пика) : {0}ms", zhHans: "计算时间 (峰拟合) : {0}ms", zhHant: "計算時間 (峰擬合) : {0}ms", ko: "계산 시간 (피크 피팅) : {0}ms"); + /// CalculatingResidual (calculatingResidual) + public static string CalculatingResidual => Crystallography.Localization.Loc(en: "Calculating .... {0}", ja: "計算中 .... {0}", de: "Berechnung .... {0}", fr: "Calcul en cours .... {0}", es: "Calculando .... {0}", pt: "Calculando .... {0}", it: "Calcolo in corso .... {0}", ru: "Вычисление .... {0}", zhHans: "正在计算 .... {0}", zhHant: "正在計算 .... {0}", ko: "계산 중 .... {0}"); +} diff --git a/PDIndexer/Program.cs b/PDIndexer/Program.cs index 8ca7a4d..f4e8667 100644 --- a/PDIndexer/Program.cs +++ b/PDIndexer/Program.cs @@ -10,6 +10,8 @@ internal static class Program private const string CaptureArg = "--capture"; // 260625Cl 追加: 軽量 smoke テストの起動引数 (WiX 移行 Phase C / D-PDI-3)。arm64 の「ビルド緑・実行時死亡」型故障を CI で検出する。 private const string SmokeArg = "--smoke"; + // 260625Cl 追加 (多言語化 Phase 3): UI オーバーフロー/重なり診断モードの起動引数 (GuiCapture.Diagnose)。 + private const string DiagnoseArg = "--diagnose"; /// /// アプリケーションのメイン エントリ ポイントです。 @@ -27,14 +29,22 @@ private static void Main(string[] args) return; // RunSmoke は Environment.Exit するため通常ここには到達しない } + // 260625Cl 追加 (多言語化 Phase 2): Localizable=false フォーム (FormExportGSAS/FormLimitChanger/FormLPO 等) の + // Designer 直書きラベルの 11 言語訳テーブルを、フォーム生成前に共有 Crystallography.Localization の中央 + // レジストリへ app-local provider として登録する。CodeLocalizer が FullName キーで引き OnLoad で差し替える。 + PDIndexerLocalizationData.Register(); + // 260601Cl 追加: --capture の言語指定を各フォームの resx ローカライズ (CurrentUICulture 参照) より前に確定させる。 // PDIndexer.exe --capture [出力ディレクトリ] [カルチャ(en/ja)] (出力先を明示) // PDIndexer.exe --capture [カルチャ(en/ja)] (出力先省略=既定の docs/src/assets/cap-*-auto) string captureDir = null, captureCulture = null; if (args.Length >= 2 && args[0] == CaptureArg) { - // args[1] が en/ja なら「カルチャのみ指定 (出力先は既定)」、それ以外なら出力先ディレクトリとみなす。 - if (args[1] is "en" or "ja") captureCulture = args[1]; + // args[1] が対応カルチャ名なら「カルチャのみ指定 (出力先は既定)」、それ以外なら出力先ディレクトリとみなす。 + // 260625Cl 変更: en/ja 固定判定から SupportedCultures 駆動へ (多言語化 Phase 0。--capture de 等が通る)。 + // 旧: if (args[1] is "en" or "ja") captureCulture = args[1]; + if (Array.Exists(Crystallography.SupportedCultures.All, c => string.Equals(c.Name, args[1], StringComparison.OrdinalIgnoreCase))) + captureCulture = args[1]; else { captureDir = args[1]; captureCulture = args.Length >= 3 ? args[2] : null; } } if (captureCulture != null) @@ -45,10 +55,39 @@ private static void Main(string[] args) GuiCapture.ForcedUICulture = ci; } + // 260625Cl 追加 (多言語化 Phase 3): オーバーフロー診断モードの言語/水増し% を確定する (フォーム生成前)。 + // PDIndexer.exe --diagnose [カルチャ] [水増し%] (水増し%例 140 = 文字が 40% 伸びたら切れるかを実翻訳無しで先出し) + bool doDiagnose = false; double diagnoseInflate = 1.0; + if (args.Length >= 1 && args[0] == DiagnoseArg) + { + doDiagnose = true; + string diagnoseCulture = null; + if (args.Length >= 2 && Array.Exists(Crystallography.SupportedCultures.All, c => string.Equals(c.Name, args[1], StringComparison.OrdinalIgnoreCase))) + diagnoseCulture = args[1]; + var pctArg = diagnoseCulture != null ? (args.Length >= 3 ? args[2] : null) : (args.Length >= 2 ? args[1] : null); + if (int.TryParse(pctArg, out var pct) && pct > 0) diagnoseInflate = pct / 100.0; + if (diagnoseCulture != null) + { + var ci = new System.Globalization.CultureInfo(diagnoseCulture); + System.Threading.Thread.CurrentThread.CurrentUICulture = ci; + System.Globalization.CultureInfo.DefaultThreadCurrentUICulture = ci; + GuiCapture.ForcedUICulture = ci; + } + } + Application.SetHighDpiMode(HighDpiMode.DpiUnawareGdiScaled); Application.EnableVisualStyles(); Application.SetCompatibleTextRenderingDefault(true); + // 260625Cl 追加 (多言語化 Phase 3): オーバーフロー診断モード本体。通常起動には一切影響しない。 + if (doDiagnose) + { + var cult = (GuiCapture.ForcedUICulture ?? System.Threading.Thread.CurrentThread.CurrentUICulture).Name; + var outFile = System.IO.Path.Combine(System.IO.Path.GetTempPath(), $"pdindexer-diagnose-{cult}-x{(int)(diagnoseInflate * 100)}.tsv"); + GuiCapture.Diagnose(outFile, diagnoseInflate); + Environment.Exit(0); + } + // 260601Cl 追加: GUI 監査/マニュアル用スクショ一括取得モード。通常起動 (引数なし) には一切影響しない。 if (args.Length >= 1 && args[0] == CaptureArg) { diff --git a/PDIndexer/doc/PDIndexerAlgorithm.pdf b/PDIndexer/doc/PDIndexerAlgorithm.pdf deleted file mode 100644 index e7942d8..0000000 Binary files a/PDIndexer/doc/PDIndexerAlgorithm.pdf and /dev/null differ diff --git a/PDIndexer/doc/PDIndexerManual(ja).docx b/PDIndexer/doc/PDIndexerManual(ja).docx deleted file mode 100644 index 5d3354b..0000000 Binary files a/PDIndexer/doc/PDIndexerManual(ja).docx and /dev/null differ diff --git a/PDIndexer/doc/PDIndexerManual(ja).pdf b/PDIndexer/doc/PDIndexerManual(ja).pdf deleted file mode 100644 index 39fcf74..0000000 Binary files a/PDIndexer/doc/PDIndexerManual(ja).pdf and /dev/null differ diff --git a/PDIndexer/doc/en/Overview.files/colorschememapping.xml b/PDIndexer/doc/en/Overview.files/colorschememapping.xml deleted file mode 100644 index 6a0069c..0000000 --- a/PDIndexer/doc/en/Overview.files/colorschememapping.xml +++ /dev/null @@ -1,2 +0,0 @@ - - \ No newline at end of file diff --git a/PDIndexer/doc/en/Overview.files/filelist.xml b/PDIndexer/doc/en/Overview.files/filelist.xml deleted file mode 100644 index 0fc0d8e..0000000 --- a/PDIndexer/doc/en/Overview.files/filelist.xml +++ /dev/null @@ -1,6 +0,0 @@ - - - - - - \ No newline at end of file diff --git a/PDIndexer/doc/en/Overview.files/themedata.thmx b/PDIndexer/doc/en/Overview.files/themedata.thmx deleted file mode 100644 index 987395f..0000000 Binary files a/PDIndexer/doc/en/Overview.files/themedata.thmx and /dev/null differ diff --git a/PDIndexer/doc/en/Overview.htm b/PDIndexer/doc/en/Overview.htm deleted file mode 100644 index 458316d..0000000 --- a/PDIndexer/doc/en/Overview.htm +++ /dev/null @@ -1,1529 +0,0 @@ - - - - - - - - - - - - - - - - - - - -
- -

- -

Overview

- -

s‹Ȃ

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Kv

- -

- -

Main Window

- -

t@C֌Wj[

- -

File

- -

Read pattern profile

- -

Save pattern profile

- -

Export CSV File

- -

Read Crystal Data

- -

Save Crystal Data

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Reset Initial Crystal Data

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Import CIF, AMC ...

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Page Setup

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Print Preview

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Print

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Save as Metafile

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Close

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Option

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Tool Tip

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Watch Clipboard

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Help

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About Me

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Hint

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Help(Web)

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^uj[

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Horizontal Axis

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2 (degree)

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X-ray WI{^

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Electron WI{^

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Energy (eV)

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d-spacing ()

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Appearance & Single/Multi -Profile

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Scale Line

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Color

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Single/Multi Profile

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Single Profile

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Multi Profiles

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Increasing intensity by a profile

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Change automatically colors

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sN`[{bNX

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}EX

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Profile `FbNXg

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Crystal `FbNXg

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c[j[

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Crystal Parameter

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Difraction peak option

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Show peaks over profile

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Calculate Intensity Ratio

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Scalable Intensity

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Show peaks under profile

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Peak height

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Combine adjacent peaks

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Threshold

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Hide peak below

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Show peak indices for ...

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Crystal `FbNXg

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㉺{^

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Add{^

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Change{^

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Delete{^

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Crystal Information

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Profile Parameter

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Profile `FbNXg

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㉺{^

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Delete{^

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J[{bNX

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Smoothing

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Back Ground

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Edit mode

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Search Point Number

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Equation of States

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Fitting diffraction peaks

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Fitting Option

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Simple Search

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Symmetric Pseudo Voigt

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Symmetric Pearson VII

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Split Pseudo Voigt

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Split Pearson VII

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Search Range

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Pattern Decomposition

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in each crystal

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between crystal

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- -

PDIndexer -Manual

- -

Overview

- -

{\tgX܎œꂽvt@C(2-x)͂邽߂ɍ쐬܂B

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{\tg̓

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l  IPAnalyzerCSManagerƂ̘Ag

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.Net Framework 4.0ȏ

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{\tg.Net Framework 4.0œ삷悤ɐ݌vĂ܂B .NetAv͒ԃR[hsɃRpC܂̂ŁAWindows̃o[W32/64bit‹킸A.NetCXg[ĂΓ삵܂B

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»      -: ł >4GB

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»      -CPU: ł >2GHz & >4RA@

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\tgł̓}`XbhZ𑽗pĂ܂B̂߁ÃRACPUpAKɓ삷Ǝv܂B

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ǂݍ񂾉摜̋x̓vO32bitȂ^ɓWJ܂B

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Main Window

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- -

t@C֌Wj[

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File

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@Read pattern profile

- -

vt@Cf[^ǂݍ݂܂Bǂݍ݉”\Ȍ`͖{\tǧ`łpdiv̂قAWinPIP̏o͂łcsvA Fit2D̏o͂łchiȂǂǂݍ߂܂BȊOɂpx|x̃eLXg`Ŋi[ꂽt@CȂ̓ǂݍ߂悤ɂĂ -B

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Save pattern profile

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vt@Cf[^݂܂B݉”\Ȍ`͖{\tǧ`łpdivłB

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Export CSV File

- -

vt@Cf[^J}؂(px,x)̓񎟌e[u`ŏo͂܂B

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Read Crystal Data

- -

Xgt@C(gq xml)ǂݍ݂܂B

- -

Save Crystal Data

- -

Xgt@C(gq xml)݂܂B

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Reset Initial Crystal Data

- -

XgԂɖ߂܂B

- -

Import CIF, AMC ...

- -

cif`̍\f[^t@CA邢amc`̍\f[^t@CC|[gČ݂̌Xgɉ܂B

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Page Setup

- -

vg̃y[Wݒs܂B

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Print Preview

- -

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Print

- -

܂B͈݂͂͌̊pxx͈͂łB

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Save as Metafile

- -

ݕ`悵Ăvt@C^t@C(xNgtHĝ܂ܕۑ`)ŕۑ܂BEMF(Enhanced Meta File)Ƃ`T|[gĂ܂Bۑu*.emfvt@C Power Point Word œǂݍނƂł܂B

- -

 

- -

Close

- -

vOI܂B

- -

Option

- -

- -

@Tool -Tip

- -

`FbNƁA{^Ȃǂ̃IuWFNgɃJ[\ɂ킹ƃqg\܂

- -

Watch Clipboard

- -

Nbv{[hĎAvt@Cf[^⌋f[^XVƁAf[^ǂݍ݃\tgEFAɎ荞݂܂B

- -

Help

- -

- -

About Me

- -

o[WA쌠Ȃǂ\܂B

- -

Hint

- -

gp̒ӓ_qgȂǂ\܂B

- -

Help(Web)

- -

gp}jA(̃y[W)\܂B

- -

^uj[

- -

Horizontal Axis

- -

- -

\鎲̃[hݒ肵܂BŐݒ肷́A\̐ݒłAۂ̉Ƃ͊֌W܂B(ۂ̉͌q "Profile Parameter"ύXł܂B)̂߈قȂXpꍇł낦Ĕr邱Ƃ”\łB -ƂΓǂݍ񂾃vt@CCuKŎ擾̂łĂAMoK̔gŎ擾悤ɕ\邱Ƃł܂B

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2 -(degree)

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pxɐݒ肵܂BX̔gK؂ɐݒ肵ĂB

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X-ray WI{^

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IƁAXɑ΂UpɂȂ܂Bhbv_EXgX邢CustomIєgw肵ĂB

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Electron WI{^

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IƁA͓dqɑ΂UpɂȂ܂Bdq̉dw肷ƑΘ_␳gvZ܂B

- -

Energy (eV)

- -

GlM[(PeV)ɐݒ肵܂BEDXfBeN^pX܎̏ꍇɑ܂BEDX̎op(Take off angle)K؂ɐݒ肵ĂB

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d-spacing ()

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d-spacing(ʊԊu)ɐݒ肵܂B

- -

Appearance & Single/Multi -Profile

- -

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Scale Line

- -

ڂ\邩I܂B

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Color

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\Fݒ肵܂B

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Single/Multi Profile

- -

vt@Cf[^P/\邩肵܂B`FbNtĂق݂̃[hɂȂ܂B

- -

Single Profile

- -

Pvt@C[hłBvt@Cǂݍ񂾂ƂA邢̓Nbv{[hoRIPAnalyzer瑗MĂƂAÂvt@C͍폜AVvt@C`悳܂B

- -

Multi Profiles

- -

vt@C[hłBVvt@C͏d˂ēǂݍ܂܂B -

- -

Increasing intensity by a profile

- -

f[^d˂ƂAf[^Ԃ̋x̍ݒ肵܂B͕\̌Ղmۂ邽߂ŁAۂ̃f[^͕ύXĂ܂B

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Change automatically colors

- -

ꂪ`FbNĂƁAvt@C̕`FIɕύX܂B

- -

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@sN`[{bNX

- -

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vt@C\܂B܂ɏqׂCrystal{bNXŌIĂꍇA܃s[N̈ʒuɐ\܂B

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}EX

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hbO:ܐړ(̊iq萔ύX)

- -

EhbO:g

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ENbN:k

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܂c`͈͂̓sN`[{bNX㕔̐l͂邱ƂŕύXł܂B

- -

Profile `FbNXg

- -

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ǂݍłvt@C\/I܂BSingle Profile [ĥƂ͖ɂȂĂ܂B

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Multi Profile [ĥƂ͓ǂݍłvt@C\܂B`FbNĂ̂̃sN`[{bNXɕ`悳܂B

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ڂvt@C̐ݒ̓{bNXProfile -Parameter`FbN{bNX`FbNĐݒ肵܂(q)B

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Crystal `FbNXg

- -

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̃Xg\/ݒ肵܂BXg`FbNƉ܃s[N̈ʒuɉܐ\܂B

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ڂ̐ݒ̓{bNXCrystal -Parameter`FbN{bNX`FbNĐݒ肵܂(q)B

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c[j[

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@Crystal Parameter

- -

- -

Difraction peak option

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ܐ̕\Ɋւݒs܂B

- -
Show peaks over profile
- -

vt@Cf[^ɏd˂ĉܐ\邩ǂI܂B -

- -
Calculate Intensity Ratio
- -

\f[^܋x(̔)vZ邩ǂI܂Bqʒu͂ĂȂƃ`FbNԂɂ炸vZ܂B -

- -
Scalable Intensity
- -

xςɁAܐŜXP[Oł邩ǂI܂B

- -
Show peaks under profile
- -

vt@Cɉ܃s[N\邩ǂݒ肵܂B -

- -
Peak height
- -

vt@Cɕ\s[N̍(sNZP)ݒ肵܂B

- -
Combine adjacent peaks
- -

wIɂ͔񓙉łA2Ƃ߂s[NA邢͑SɂȂs[N̋x܂Ƃ߂ĕ\邩ǂI܂BƂΗnł (333)(115)ʂ͔񓙉ɂ炸Sd-spacing‚ߊϑ͏dȂĂ܂܂B̂悤ȏꍇÃ`FbN{bN X`FbN邱Ƃŋx܂Ƃ߂ĕ\邱Ƃo܂B -

- -
Threshold
- -

ǂꂭ炢߂s[NȂ܂Ƃ߂ĕ\邩I܂BPʂ̓IOXg[łB

- -
Hide peak below
- -

ŋƔׂĒႷs[N邩ǂI܂Bŋɑ΂䗦Ŏw肵܂B

- -
Show peak indices for ...
- -

ܐ̎wAׂẴ`FbNĂ錋ɑ΂ĕ\邩(All checked crystals)AIĂ錋݂̂ɕ\邩(only -selected crystal)I܂B

- -

Crystal `FbNXg

- -

̓CʂProfile`FbNXgƓ̏\܂B`FbNĂ錋̓Cʂʼnܐ\܂B

- -
㉺{^
- -

̏ԂύXł܂B(1-6–ڂEOŜ߂ɗ\񂳂ĂĕύXł܂B)

- -
Add{^
- -

Ẻ(q)Őݒ肵XgɐVKɒlj܂B

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Change{^
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Ẻ(q)Őݒ肵ݑIĂ錋Ɠւ܂B

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Delete{^
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ݑIĂ錋Xg폜܂B

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Crystal Information

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ׂ̍񂪕\܂B ڂCrystal -Information HelpQƂĂB

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Profile Parameter

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@vt@Cׂ̍ݒs܂B

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Profile `FbNXg

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̓CʂProfile`FbNXgƓ̏\܂B

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㉺{^
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vt@C̏ԂύXł܂B

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Delete{^
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Ivt@C폜ł܂B

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J[{bNX
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NbNƃXgőIĂvt@C̕`FύXł܂B

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Smoothing

- -

`FbNƑIĂvt@C{܂BASYSavizky-GlayƂ@ŁA̕@ӂČ -ڂĂxʒu}Point Number̃f[^ɑ΂Order֐ɂŏ2@tBbeBOsA܂֐F(x)߂xʒűxlƂč̗pƂ@łBOrder=1̂ƂPړςɂȂ܂B

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Back Ground

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obNOEhZs܂B`FbNƎIɃobNOEhvZAZ܂B

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Edit mode

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ňꂽobNOEhȐsKȏꍇÃ[h`FbNƁA蓮ŃobNOEh̐_ύXł܂BCʂɕ`ꂽۂ_}EXŃhbOēKȋȐĂBύXI炱̃[hItɂĂB

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Search Point Number

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őł‚܂ł̃obNOEh_邩ݒ肵܂B

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Equation of States

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@WIȕ̏ԕ爳͂vZ邽߂̃c[łB -ʏ㕔̃`FbN{bNX爳͂߂IƁAʉɂ̌vZʂ\܂B

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݂̂ƂAXg̏ォ6‚̌(Au, Pt, NaCl B1, NaCl B2, MgO, Al2O3)ɂ‚Ĉ͂vZł܂B

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ڐl͂Ăo܂ACʂʼnܐ𓮂ƂɌvZʂɔf܂B

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Fitting diffraction peaks

- -

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̃c[̓s[Nvt@CKȊ֐ŃtBbeBOA2ƂdlƂ߁Aŏ2@Ŋiq萔߂ƂA̍Ƃs܂B

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tBbeBOs߂ɂ...

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ΏۂƂȂ錋XgIĂ܂B܂AMulti -Profile[ĥƂ͑ΏۂƂȂvt@CXgIĂ܂B

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ܐ}EXŃhbOăs[NɂȂׂdȂ悤ɒ߂Ă܂B

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tBbeBOsܐ̎w`FbNXg{bNXI܂B

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ƗȎw{Iōŏ2@vZ”\ɂȂƁAʉEɍŊmȊiq萔\܂B

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Change{^Ɗiq萔vO{̂̌ɔf܂B

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Fitting Option

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s[Nvt@CtBbeBOۂׂ̍ݒ肪o܂B

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Simple Search

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݂̌vZ̉ܐ̈ʒu}Search range͈̔͂łƂx̋Ƃs[NʒuƂĔF܂B

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Symmetric Pseudo Voigt

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EΏ̂̋[tH[Ng֐ŃtBbeBOs܂B

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Symmetric Pearson VII

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EΏ̂̃sA\(VII)֐ŃtBbeBOs܂B

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Split Pseudo Voigt

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EΏ̂̋[tH[Ng֐ŃtBbeBOs܂B

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Split Pearson VII

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EΏ̂̃sA\(VII)֐ŃtBbeBOs܂B

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Search Range

- -

tBbeBO͈͂ݒ肵܂BȂ킿vZ̉ܐʒu}Search RangeL֐`̃tBbeBȎΏۂƂ܂B

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Pattern Decomposition

- -

Iꂽ2{ȏ̉ܐSearch RangeɏdȂ荇ƂAs[NsǂI܂B -

- -

in each -crystal

- -

IƌƂɓƗɃs[Ns܂B

- -

between -crystal

- -

IƂׂĂ̌ɑ΂ăs[Ns܂B

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\ No newline at end of file diff --git a/PDIndexer/doc/ja/PDIndexerHelp.files/props020.xml b/PDIndexer/doc/ja/PDIndexerHelp.files/props020.xml deleted file mode 100644 index 4aad896..0000000 --- a/PDIndexer/doc/ja/PDIndexerHelp.files/props020.xml +++ /dev/null @@ -1,2 +0,0 @@ - - \ No newline at end of file diff --git a/PDIndexer/doc/ja/PDIndexerHelp.files/themedata.thmx b/PDIndexer/doc/ja/PDIndexerHelp.files/themedata.thmx deleted file mode 100644 index f90f8fe..0000000 Binary files a/PDIndexer/doc/ja/PDIndexerHelp.files/themedata.thmx and /dev/null differ diff --git a/PDIndexer/doc/ja/PDIndexerHelp.html b/PDIndexer/doc/ja/PDIndexerHelp.html deleted file mode 100644 index a9aed2f..0000000 --- a/PDIndexer/doc/ja/PDIndexerHelp.html +++ /dev/null @@ -1,1855 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - <body lang=JA link="#17365D" vlink=purple style='tab-interval:42.0pt; - text-justify-trim:punctuation'> - <div class=WordSection1 style='layout-grid:18.0pt'> - <p class=MsoNormal><font size=2 face="Meiryo UI"><span style='font-size:10.5pt; - mso-bidi-font-family:"Meiryo UI"'><span lang=EN-US> Web </span>y[Wɂ̓t[gpĂ܂Agp̃uEU[ł̓t[@\̓T|[gĂ܂B</span></font><font - size=2><span lang=EN-US style='font-size:10.5pt'><o:p></o:p></span></font></p> - </div> - </body> - - - - diff --git a/PDIndexer/doc/ja/PDIndexerHelpContents.files/colorschememapping.xml b/PDIndexer/doc/ja/PDIndexerHelpContents.files/colorschememapping.xml deleted file mode 100644 index 6a0069c..0000000 --- a/PDIndexer/doc/ja/PDIndexerHelpContents.files/colorschememapping.xml +++ /dev/null @@ -1,2 +0,0 @@ - - \ No newline at end of file diff --git a/PDIndexer/doc/ja/PDIndexerHelpContents.files/filelist.xml b/PDIndexer/doc/ja/PDIndexerHelpContents.files/filelist.xml deleted file mode 100644 index 8c63b4d..0000000 --- a/PDIndexer/doc/ja/PDIndexerHelpContents.files/filelist.xml +++ /dev/null @@ -1,6 +0,0 @@ - - - - - - \ No newline at end of file diff --git a/PDIndexer/doc/ja/PDIndexerHelpContents.files/themedata.thmx b/PDIndexer/doc/ja/PDIndexerHelpContents.files/themedata.thmx deleted file mode 100644 index f90f8fe..0000000 Binary files a/PDIndexer/doc/ja/PDIndexerHelpContents.files/themedata.thmx and /dev/null differ diff --git a/PDIndexer/doc/ja/PDIndexerHelpContents.html b/PDIndexer/doc/ja/PDIndexerHelpContents.html deleted file mode 100644 index 3936dfa..0000000 --- a/PDIndexer/doc/ja/PDIndexerHelpContents.html +++ /dev/null @@ -1,3467 +0,0 @@ - - - - - - - - - - - - - - - - - - - -
- -

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Overview. G[! ubN}[N`Ă܂B

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s‹Ȃ. G[! ubN}[N`Ă܂B

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Kv.. G[! ubN}[N`Ă܂B

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.. G[! ubN}[N`Ă܂B

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Main Window. G[! ubN}[N`Ă܂B

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t@C֌Wj[. G[! ubN}[N`Ă܂B

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File. G[! ubN}[N`Ă܂B

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Read pattern profile. G[! ubN}[N`Ă܂B

- -

Save pattern profile. G[! ubN}[N`Ă܂B

- -

Export CSV File. G[! ubN}[N`Ă܂B

- -

Read Crystal Data. G[! ubN}[N`Ă܂B

- -

Save Crystal Data. G[! ubN}[N`Ă܂B

- -

Reset Initial Crystal Data. G[! ubN}[N`Ă܂B

- -

Import CIF, AMC ... G[! ubN}[N`Ă܂B

- -

Page Setup. G[! ubN}[N`Ă܂B

- -

Print Preview.. G[! ubN}[N`Ă܂B

- -

Print G[! ubN}[N`Ă܂B

- -

Save as Metafile. G[! ubN}[N`Ă܂B

- -

Close. G[! ubN}[N`Ă܂B

- -

Option. G[! ubN}[N`Ă܂B

- -

Tool Tip. G[! ubN}[N`Ă܂B

- -

Watch Clipboard. G[! ubN}[N`Ă܂B

- -

Help. G[! ubN}[N`Ă܂B

- -

About Me. G[! ubN}[N`Ă܂B

- -

Hint G[! ubN}[N`Ă܂B

- -

Help(Web) G[! ubN}[N`Ă܂B

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^uj[. G[! ubN}[N`Ă܂B

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Horizontal Axis G[! ubN}[N`Ă܂B

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2 (degree) G[! ubN}[N`Ă܂B

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X-ray WI{^. G[! ubN}[N`Ă܂B

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Electron WI{^. G[! ubN}[N`Ă܂B

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Energy (eV) G[! ubN}[N`Ă܂B

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d-spacing () G[! ubN}[N`Ă܂B

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Appearance & Single/Multi Profile. G[! ubN}[N`Ă܂B

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Scale Line. G[! ubN}[N`Ă܂B

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Color G[! ubN}[N`Ă܂B

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Single/Multi Profile. G[! ubN}[N`Ă܂B

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Single Profile. G[! ubN}[N`Ă܂B

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Multi Profiles. G[! ubN}[N`Ă܂B

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Increasing intensity by a profile. G[! ubN}[N`Ă܂B

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Change automatically colors. G[! ubN}[N`Ă܂B

- -

.. G[! ubN}[N`Ă܂B

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sN`[{bNX. G[! ubN}[N`Ă܂B

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}EX.. G[! ubN}[N`Ă܂B

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Profile `FbNXg. G[! ubN}[N`Ă܂B

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Crystal `FbNXg. G[! ubN}[N`Ă܂B

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c[j[. G[! ubN}[N`Ă܂B

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Crystal Parameter G[! ubN}[N`Ă܂B

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Difraction peak option .. G[! ubN}[N`Ă܂B

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Crystal `FbNXg. G[! ubN}[N`Ă܂B

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Crystal Information. G[! ubN}[N`Ă܂B

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Profile Parameter G[! ubN}[N`Ă܂B

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Profile `FbNXg. G[! ubN}[N`Ă܂B

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Smoothing .. G[! ubN}[N`Ă܂B

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Back Ground. G[! ubN}[N`Ă܂B

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Edit mode. G[! ubN}[N`Ă܂B

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Search Point Number G[! ubN}[N`Ă܂B

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Equation of States G[! ubN}[N`Ă܂B

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Fitting diffraction peaks G[! ubN}[N`Ă܂B

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Fitting Option. G[! ubN}[N`Ă܂B

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Simple Search. G[! ubN}[N`Ă܂B

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Symmetric Pseudo Voigt G[! ubN}[N`Ă܂B

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Symmetric Pearson VII G[! ubN}[N`Ă܂B

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Split Pseudo Voigt G[! ubN}[N`Ă܂B

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Split Pearson VII G[! ubN}[N`Ă܂B

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Search Range. G[! ubN}[N`Ă܂B

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Pattern Decomposition. G[! ubN}[N`Ă܂B

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in each crystal G[! ubN}[N`Ă܂B

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between crystal G[! ubN}[N`Ă܂B

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PDIndexer Manual

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Overview

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{\tgX܎œꂽvt@C(2-x)͂邽߂ɍ쐬܂B

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{\tg̓

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l  - IPAnalyzerCSManagerƂ̘Ag

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l  - ܋xV~[V

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l  - WIȕ̏ԕ

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@ȂǂłB

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s‹Ȃ

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Kv

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.Net Framework - 4.0ȏ

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{\tg.Net - Framework 4.0œ삷悤ɐ݌vĂ܂B .NetAv͒ԃR[hsɃRpC܂̂ŁAWindows̃o[W32/64bit‹킸A.NetCXg[ĂΓ삵܂B

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»      : ł >4GB

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»      CPU: ł >2GHz & >4RA@

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\tgł̓}`XbhZ𑽗pĂ܂B̂߁ÃRACPUpAKɓ삷Ǝv܂B

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ǂݍ񂾉摜̋x̓vO32bitȂ^ɓWJ܂B

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Main Window

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-

t@C֌Wj[

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File

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@Read pattern profile

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vt@Cf[^ǂݍ݂܂Bǂݍ݉”\Ȍ`͖{\tǧ`łpdiv̂قAWinPIP̏o͂łcsvA - Fit2D̏o͂łchiȂǂǂݍ߂܂BȊOɂpx|x̃eLXg`Ŋi[ꂽt@CȂ̓ǂݍ߂悤ɂĂ - B

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Save pattern profile

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vt@Cf[^݂܂B݉”\Ȍ`͖{\tǧ`łpdivłB

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Export CSV File

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vt@Cf[^J}؂(px,x)̓񎟌e[u`ŏo͂܂B

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Read Crystal Data

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Xgt@C(gq xml)ǂݍ݂܂B

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Save Crystal Data

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Xgt@C(gq xml)݂܂B

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Reset Initial Crystal Data

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XgԂɖ߂܂B

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Import CIF, AMC ...

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cif`̍\f[^t@CA邢amc`̍\f[^t@CC|[gČ݂̌Xgɉ܂B

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Page Setup

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vg̃y[Wݒs܂B

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Print Preview

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̃vr[ʂ\܂B

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Print

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܂B͈݂͂͌̊pxx͈͂łB

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Save as Metafile

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ݕ`悵Ăvt@C^t@C(xNgtHĝ܂ܕۑ`)ŕۑ܂BEMF(Enhanced Meta File)Ƃ`T|[gĂ܂Bۑu*.emfvt@C Power Point Word œǂݍނƂł܂B

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Close

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vOI܂B

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Option

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@Tool - Tip

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`FbNƁA{^Ȃǂ̃IuWFNgɃJ[\ɂ킹ƃqg\܂

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Watch Clipboard

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Nbv{[hĎAvt@Cf[^⌋f[^XVƁAf[^ǂݍ݃\tgEFAɎ荞݂܂B

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Help

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About Me

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o[WA쌠Ȃǂ\܂B

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Hint

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gp̒ӓ_qgȂǂ\܂B

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Help(Web)

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gp}jA(̃y[W)\܂B

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^uj[

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Horizontal Axis

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\鎲̃[hݒ肵܂BŐݒ肷́A\̐ݒłAۂ̉Ƃ͊֌W܂B(ۂ̉͌q "Profile Parameter"ύXł܂B)̂߈قȂXpꍇł낦Ĕr邱Ƃ”\łB - ƂΓǂݍ񂾃vt@CCuKŎ擾̂łĂAMoK̔gŎ擾悤ɕ\邱Ƃł܂B

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2 (degree)

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pxɐݒ肵܂BX̔gK؂ɐݒ肵ĂB

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X-ray WI{^

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IƁAXɑ΂UpɂȂ܂Bhbv_EXgX邢CustomIєgw肵ĂB

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Electron WI{^

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IƁA͓dqɑ΂UpɂȂ܂Bdq̉dw肷ƑΘ_␳gvZ܂B

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Energy (eV)

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GlM[(PeV)ɐݒ肵܂BEDXfBeN^pX܎̏ꍇɑ܂BEDX̎op(Take off angle)K؂ɐݒ肵ĂB

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d-spacing ()

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d-spacing(ʊԊu)ɐݒ肵܂B

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Appearance & Single/Multi Profile

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Scale Line

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ڂ\邩I܂B

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Color

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\Fݒ肵܂B

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Single/Multi Profile

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vt@Cf[^P/\邩肵܂B`FbNtĂق݂̃[hɂȂ܂B

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Single Profile

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Pvt@C[hłBvt@Cǂݍ񂾂ƂA邢̓Nbv{[hoRIPAnalyzer瑗MĂƂAÂvt@C͍폜AVvt@C`悳܂B

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Multi Profiles

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vt@C[hłBVvt@C͏d˂ēǂݍ܂܂B

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Increasing intensity by a profile

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f[^d˂ƂAf[^Ԃ̋x̍ݒ肵܂B͕\̌Ղmۂ邽߂ŁAۂ̃f[^͕ύXĂ܂B

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Change automatically colors

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ꂪ`FbNĂƁAvt@C̕`FIɕύX܂B

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@sN`[{bNX

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vt@C\܂B܂ɏqׂCrystal{bNXŌIĂꍇA܃s[N̈ʒuɐ\܂B

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}EX

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hbO:ܐړ(̊iq萔ύX)

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EhbO:g

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ENbN:k

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܂c`͈͂̓sN`[{bNX㕔̐l͂邱ƂŕύXł܂B

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Profile `FbNXg

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ǂݍłvt@C\/I܂BSingle Profile [ĥƂ͖ɂȂĂ܂B

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Multi Profile [ĥƂ͓ǂݍłvt@C\܂B`FbNĂ̂̃sN`[{bNXɕ`悳܂B

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ڂvt@C̐ݒ̓{bNXProfile Parameter`FbN{bNX`FbNĐݒ肵܂(q)B

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Crystal `FbNXg

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̃Xg\/ݒ肵܂BXg`FbNƉ܃s[N̈ʒuɉܐ\܂B

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ڂ̐ݒ̓{bNXCrystal Parameter`FbN{bNX`FbNĐݒ肵܂(q)B

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c[j[

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@Crystal Parameter

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Difraction peak option

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ܐ̕\Ɋւݒs܂B

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Show peaks over profile
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vt@Cf[^ɏd˂ĉܐ\邩ǂI܂B

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Calculate Intensity Ratio
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\f[^܋x(̔)vZ邩ǂI܂Bqʒu͂ĂȂƃ`FbNԂɂ炸vZ܂B -

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Scalable Intensity
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xςɁAܐŜXP[Oł邩ǂI܂B

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Show peaks under profile
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vt@Cɉ܃s[N\邩ǂݒ肵܂B

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Peak height
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vt@Cɕ\s[N̍(sNZP)ݒ肵܂B

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Combine adjacent peaks
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wIɂ͔񓙉łA2Ƃ߂s[NA邢͑SɂȂs[N̋x܂Ƃ߂ĕ\邩ǂI܂BƂΗnł (333)(115)ʂ͔񓙉ɂ炸Sd-spacing‚ߊϑ͏dȂĂ܂܂B̂悤ȏꍇÃ`FbN{bN X`FbN邱Ƃŋx܂Ƃ߂ĕ\邱Ƃo܂B -

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Threshold
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ǂꂭ炢߂s[NȂ܂Ƃ߂ĕ\邩I܂BPʂ̓IOXg[łB

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Hide peak below
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ŋƔׂĒႷs[N邩ǂI܂Bŋɑ΂䗦Ŏw肵܂B

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Show peak indices for ...
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ܐ̎wAׂẴ`FbNĂ錋ɑ΂ĕ\邩(All checked - crystals)AIĂ錋݂̂ɕ\邩(only selected crystal)I܂B

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Crystal `FbNXg

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̓CʂProfile`FbNXgƓ̏\܂B`FbNĂ錋̓Cʂʼnܐ\܂B

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㉺{^
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̏ԂύXł܂B(1-6–ڂEOŜ߂ɗ\񂳂ĂĕύXł܂B)

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Add{^
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Ẻ(q)Őݒ肵XgɐVKɒlj܂B

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Change{^
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Ẻ(q)Őݒ肵ݑIĂ錋Ɠւ܂B

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Delete{^
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ݑIĂ錋Xg폜܂B

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Crystal Information

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ׂ̍񂪕\܂B ڂCrystal - Information HelpQƂĂB

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Profile Parameter

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@vt@Cׂ̍ݒs܂B

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Profile `FbNXg

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̓CʂProfile`FbNXgƓ̏\܂B

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㉺{^
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vt@C̏ԂύXł܂B

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Delete{^
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Ivt@C폜ł܂B

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J[{bNX
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NbNƃXgőIĂvt@C̕`FύXł܂B

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Smoothing

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`FbNƑIĂvt@C{܂BASYSavizky-GlayƂ@ŁA̕@ӂČ - ڂĂxʒu}Point Number̃f[^ɑ΂Order֐ɂŏ2@tBbeBOsA܂֐F(x)߂xʒűxlƂč̗pƂ@łBOrder=1̂ƂPړςɂȂ܂B

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Back Ground

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obNOEhZs܂B`FbNƎIɃobNOEhvZAZ܂B

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Edit mode

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ňꂽobNOEhȐsKȏꍇÃ[h`FbNƁA蓮ŃobNOEh̐_ύXł܂BCʂɕ`ꂽۂ_}EXŃhbOēKȋȐĂBύXI炱̃[hItɂĂB

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Search Point Number

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őł‚܂ł̃obNOEh_邩ݒ肵܂B

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Equation of States

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@WIȕ̏ԕ爳͂vZ邽߂̃c[łB - ʏ㕔̃`FbN{bNX爳͂߂IƁAʉɂ̌vZʂ\܂B

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݂̂ƂAXg̏ォ6‚̌(Au, Pt, NaCl B1, NaCl B2, MgO, - Al2O3)ɂ‚Ĉ͂vZł܂B

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ڐl͂Ăo܂ACʂʼnܐ𓮂ƂɌvZʂɔf܂B

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Fitting diffraction peaks

-

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̃c[̓s[Nvt@CKȊ֐ŃtBbeBOA2ƂdlƂ߁Aŏ2@Ŋiq萔߂ƂA̍Ƃs܂B

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tBbeBOs߂ɂ...

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ΏۂƂȂ錋XgIĂ܂B܂AMulti Profile[ĥƂ͑ΏۂƂȂvt@CXgIĂ܂B

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ܐ}EXŃhbOăs[NɂȂׂdȂ悤ɒ߂Ă܂B

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tBbeBOsܐ̎w`FbNXg{bNXI܂B

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ƗȎw{Iōŏ2@vZ”\ɂȂƁAʉEɍŊmȊiq萔\܂B

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Change{^Ɗiq萔vO{̂̌ɔf܂B

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Fitting Option

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s[Nvt@CtBbeBOۂׂ̍ݒ肪o܂B

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Simple Search

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݂̌vZ̉ܐ̈ʒu}Search range͈̔͂łƂx̋Ƃs[NʒuƂĔF܂B

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Symmetric Pseudo Voigt

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EΏ̂̋[tH[Ng֐ŃtBbeBOs܂B

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Symmetric Pearson VII

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EΏ̂̃sA\(VII)֐ŃtBbeBOs܂B

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Split Pseudo Voigt

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EΏ̂̋[tH[Ng֐ŃtBbeBOs܂B

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Split Pearson VII

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EΏ̂̃sA\(VII)֐ŃtBbeBOs܂B

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Search Range

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tBbeBO͈͂ݒ肵܂BȂ킿vZ̉ܐʒu}Search RangeL֐`̃tBbeBȎΏۂƂ܂B

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Pattern Decomposition

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Iꂽ2{ȏ̉ܐSearch - RangeɏdȂ荇ƂAs[NsǂI܂B

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in - each crystal

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IƌƂɓƗɃs[Ns܂B

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between crystal

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IƂׂĂ̌ɑ΂ăs[Ns܂B

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- -
- - - -

 

- -
- - - - diff --git a/README.md b/README.md index ba8b6c3..087e9a4 100644 --- a/README.md +++ b/README.md @@ -88,7 +88,7 @@ Get-FileHash .\PDIndexer-v.*.zip -Algorithm SHA256 * Python-syntax ([IronPython](https://ironpython.net/)) macro scripting for task automation. * Example: batch-load a folder of profiles, run sequential analysis, and export the results to CSV. * PDIndexer-specific functions are available through the `PDI` object. - * The full function reference is available in the [manual](https://seto77.github.io/PDIndexer/en/8-macro/). + * The full function reference is available in the [manual](https://seto77.github.io/PDIndexer/8-macro/). ### Import / Export diff --git a/docs/hooks/legacy_en_redirects.py b/docs/hooks/legacy_en_redirects.py new file mode 100644 index 0000000..26cd757 --- /dev/null +++ b/docs/hooks/legacy_en_redirects.py @@ -0,0 +1,85 @@ +# 260625Cl: 旧英語マニュアル URL (/PDIndexer/en//) を、static-i18n 移行後の +# 新ルート URL (/PDIndexer//) へ逃がす post-build フック (ReciPro 版を PDIndexer 向けに移植)。 +# +# 背景: 多言語化で mkdocs-static-i18n を導入し、default locale (en) をサイトルートへ出すようにした。 +# これにより英語ページの公開 URL が /PDIndexer/en// → /PDIndexer// へ移動する。 +# 旧 /en/ URL は約3週間公開済みで、アプリ F1 ヘルプ・README・ブックマーク・検索エンジン索引が指している。 +# +# なぜ mkdocs-redirects でなくフックか (ReciPro 実測で確定, 2026-06-22): +# mkdocs-redirects の redirect target URL 算出は static-i18n の「再ホーム前」の名前空間に固定されており、 +# value `en/foo.md` は死 URL /en/foo/ に解決される (KEY==VALUE では url=./ の自己参照ループになる)。 +# → 英語の /en/→ルート 互換は mkdocs-redirects では張れない。PDIndexer は JA リネーム履歴が無いので +# redirects プラグインは空 (将来用)。本フックの責務は「過去の英語 URL 互換の静的 meta-refresh stub 生成」だけ。 + +from pathlib import Path +import html +import os + +import mkdocs.plugins + +# 旧英語リネーム履歴: /PDIndexer/en/<旧slug>/ → /PDIndexer/<新slug>/。 +# PDIndexer のマニュアルは 2026-05-31 に現行 slug で新規作成され、以後リネームしていないため空。 +# (将来ページをリネームして旧 /en/ URL を救済する必要が出たら、ここに {旧slug: 新slug} を足す。) +LEGACY_EN_RENAMES = {} + +# サイトルート直下で、言語ディレクトリや生成物として扱う (= 英語ルートページではない) トップ階層。 +# mkdocs.yml の i18n.languages の locale 名と一致させること (新言語追加時はここにも足す)。 +_RESERVED_TOP = { + "en", "ja", "de", "fr", "es", "pt", "it", "ru", + "zh-Hans", "zh-Hant", "ko", + "assets", "search", +} + +_STUB = ( + "\n" + '\n' + '\n' + '\n' + "\n" + 'Redirecting…\n' + 'This page has moved. Redirecting…\n' + "\n" +) + + +@mkdocs.plugins.event_priority(-100) # 他プラグイン (mkdocs-redirects 等) の on_post_build の後に走らせる +def on_post_build(config): + site = Path(config.site_dir).resolve() + en_dir = site / "en" + + def write_redirect(source_slug, target_slug): + dest_dir = (en_dir / source_slug) if source_slug else en_dir + target_dir = (site / target_slug) if target_slug else site + target_index = target_dir / "index.html" + if not target_index.exists(): + raise RuntimeError(f"legacy_en_redirects: target missing for /en/{source_slug}/ -> /{target_slug}/") + + dest_index = dest_dir / "index.html" + rel = os.path.relpath(target_dir, dest_dir).replace("\\", "/") + if rel == ".": + # 自己参照 (無限リロード) を絶対に作らない。foo.md→foo/index.md 罠の一般化。 + raise RuntimeError(f"legacy_en_redirects: self-loop for /en/{source_slug}/") + url = (rel.rstrip("/") + "/") if rel != ".." else "../" + dest_dir.mkdir(parents=True, exist_ok=True) + dest_index.write_text( + _STUB.format(url=html.escape(url), url_js=repr(url)), encoding="utf-8" + ) + + # (1) 現行の全英語ルートページ: /en// → // (将来追加ページも自動で互換 alias を持つ)。 + written = 0 + for index in sorted(site.rglob("index.html")): + rel = index.relative_to(site) + if rel.parts[0] in _RESERVED_TOP: + continue + slug = "" if rel.parts == ("index.html",) else "/".join(rel.parts[:-1]) + write_redirect(slug, slug) + written += 1 + + # (2) 旧英語リネーム履歴: /en/<旧slug>/ → /<新slug>/。 + for old_slug, new_slug in LEGACY_EN_RENAMES.items(): + write_redirect(old_slug, new_slug) + + mkdocs.plugins.log.info( + "legacy_en_redirects: wrote %d current + %d legacy /en/ redirect stubs", + written, len(LEGACY_EN_RENAMES), + ) diff --git a/docs/mkdocs.yml b/docs/mkdocs.yml index 0f5cb14..368279d 100644 --- a/docs/mkdocs.yml +++ b/docs/mkdocs.yml @@ -1,4 +1,9 @@ # 260531Ch: MkDocs Material configuration for the PDIndexer GitHub Pages manual. +# 260625Cl: 多言語化のため mkdocs-static-i18n (folder mode) へ移行 (ReciPro と同方針)。 +# - en を default locale としてサイトルート (/PDIndexer/) へ、ja を /PDIndexer/ja/ へ出力。 +# - 未訳ページは fallback_to_default で英語本文をローカライズ URL に自動生成 (ページ単位の増分公開)。 +# - 言語切替は reconfigure_material が Material のセレクタを現在ページ基準で自動構成 (旧 language_switch.js は廃止)。 +# 詳細・設計判断は .project-guidance/PDIndexer_Pages編集方針.md と ReciPro 側 ReciPro_Pages多言語化計画.md。 site_name: PDIndexer Manual site_description: PDIndexer user manual site_url: https://seto77.github.io/PDIndexer/ @@ -13,10 +18,11 @@ use_directory_urls: true theme: name: material language: en + # 260625Cl: 未訳=英語フォールバックを知らせるバナー (overrides/main.html)。 + custom_dir: overrides features: - - navigation.tabs - - navigation.tabs.sticky - # 260531Ch: Keep the ReciPro Pages behavior: nested side navigation, section indexes, and footer prev/next links. + # 260625Cl: navigation.tabs / navigation.tabs.sticky は EN/JA の言語タブ用途だったため撤去。 + # 多言語化後は言語選択をヘッダーのセレクタ (static-i18n が構成) に一本化し、nav は 1 言語ぶん (章立て) を左サイドバーに出す。 - navigation.indexes - navigation.footer - navigation.top @@ -41,13 +47,227 @@ theme: icon: material/weather-sunny name: Switch to light mode +# 260625Cl: 旧英語 URL (/en//) → 新ルート URL (//) 互換の stub を post-build で生成。 +# mkdocs-redirects は static-i18n 再ホーム後のルート URL を target にできない (ReciPro 実測) ため、英語の /en/ 互換は +# このフックが担当する。PDIndexer は JA リネーム履歴が無いので redirects プラグインは空 (将来用)。 +hooks: + - hooks/legacy_en_redirects.py + plugins: - search: lang: - en - ja - glightbox + # 260625Cl: 多言語化プラグイン。languages は en (default=ルート出力) / ja。新言語はここに 1 行ずつ追加していく。 + # redirects より前に置く (ReciPro と同順)。 + - i18n: + docs_structure: folder + fallback_to_default: true + reconfigure_material: true + reconfigure_search: true + languages: + - locale: en + name: English + default: true + build: true + - locale: ja + name: 日本語 + build: true + nav_translations: + Home: ホーム + 0. Overview: 0. 概要 + 1. Main window: 1. メインウィンドウ + 2. Pattern profiles: 2. プロファイルデータ + 3. Crystal parameter: 3. 回折線・結晶情報 + 4. Profile parameter: 4. プロファイル情報 + 5. Equation of states: 5. 状態方程式 + 6. Fitting diffraction peaks: 6. ピークフィッティング + 7. Sequential analysis: 7. 連続分析 + 8. Macro: 8. マクロ + Appendix: 付録 + Runtime and installation: 動作環境とインストール + File formats: ファイル形式 + Algorithms: アルゴリズム解説 + Troubleshooting: トラブルシューティング + # 260627Cl: 追加 9 言語 (GUI と同じ 11 言語化)。各言語ともページ本文はまだ未訳=fallback_to_default で + # 英語本文がローカライズ URL に出る (overrides/main.html のバナーで通知)。ページ翻訳が揃ったら本文を + # docs/src// に置くだけで点灯する。nav_translations の共通ラベル (Home/Main window/Macro/ + # Appendix/Troubleshooting) は姉妹アプリ ReciPro の検証済み訳に揃え、固有ラベルは結晶学標準用語で訳出。 + # ⚠ 未訳のうちは英語フォールバックが公開されるため、本文翻訳前に push する場合は build:false にするか要相談。 + - locale: de + name: Deutsch + build: true + nav_translations: + Home: Startseite + 0. Overview: 0. Überblick + 1. Main window: 1. Hauptfenster + 2. Pattern profiles: 2. Beugungsprofile + 3. Crystal parameter: 3. Kristallparameter + 4. Profile parameter: 4. Profilparameter + 5. Equation of states: 5. Zustandsgleichungen + 6. Fitting diffraction peaks: 6. Anpassung der Beugungspeaks + 7. Sequential analysis: 7. Sequentielle Analyse + 8. Macro: 8. Makro + Appendix: Anhang + Runtime and installation: Laufzeit und Installation + File formats: Dateiformate + Algorithms: Algorithmen + Troubleshooting: Fehlerbehebung + - locale: fr + name: Français + build: true + nav_translations: + Home: Accueil + 0. Overview: 0. Vue d'ensemble + 1. Main window: 1. Fenêtre principale + 2. Pattern profiles: 2. Profils de diffraction + 3. Crystal parameter: 3. Paramètres du cristal + 4. Profile parameter: 4. Paramètres du profil + 5. Equation of states: 5. Équations d'état + 6. Fitting diffraction peaks: 6. Ajustement des pics de diffraction + 7. Sequential analysis: 7. Analyse séquentielle + 8. Macro: 8. Macro + Appendix: Annexe + Runtime and installation: Environnement d'exécution et installation + File formats: Formats de fichiers + Algorithms: Algorithmes + Troubleshooting: Dépannage + - locale: es + name: Español + build: true + nav_translations: + Home: Inicio + 0. Overview: 0. Descripción general + 1. Main window: 1. Ventana principal + 2. Pattern profiles: 2. Perfiles de difracción + 3. Crystal parameter: 3. Parámetros del cristal + 4. Profile parameter: 4. Parámetros del perfil + 5. Equation of states: 5. Ecuaciones de estado + 6. Fitting diffraction peaks: 6. Ajuste de picos de difracción + 7. Sequential analysis: 7. Análisis secuencial + 8. Macro: 8. Macro + Appendix: Apéndice + Runtime and installation: Entorno de ejecución e instalación + File formats: Formatos de archivo + Algorithms: Algoritmos + Troubleshooting: Solución de problemas + - locale: it + name: Italiano + build: true + nav_translations: + Home: Home + 0. Overview: 0. Panoramica + 1. Main window: 1. Finestra principale + 2. Pattern profiles: 2. Profili di diffrazione + 3. Crystal parameter: 3. Parametri del cristallo + 4. Profile parameter: 4. Parametri del profilo + 5. Equation of states: 5. Equazioni di stato + 6. Fitting diffraction peaks: 6. Fitting dei picchi di diffrazione + 7. Sequential analysis: 7. Analisi sequenziale + 8. Macro: 8. Macro + Appendix: Appendice + Runtime and installation: Runtime e installazione + File formats: Formati di file + Algorithms: Algoritmi + Troubleshooting: Risoluzione dei problemi + - locale: ru + name: Русский + build: true + nav_translations: + Home: Главная + 0. Overview: 0. Обзор + 1. Main window: 1. Главное окно + 2. Pattern profiles: 2. Профили дифрактограмм + 3. Crystal parameter: 3. Параметры кристалла + 4. Profile parameter: 4. Параметры профиля + 5. Equation of states: 5. Уравнения состояния + 6. Fitting diffraction peaks: 6. Аппроксимация дифракционных пиков + 7. Sequential analysis: 7. Последовательный анализ + 8. Macro: 8. Макрос + Appendix: Приложение + Runtime and installation: Среда выполнения и установка + File formats: Форматы файлов + Algorithms: Алгоритмы + Troubleshooting: Устранение неполадок + - locale: zh-Hans + name: 简体中文 + build: true + nav_translations: + Home: 首页 + 0. Overview: 0. 概述 + 1. Main window: 1. 主窗口 + 2. Pattern profiles: 2. 衍射谱图 + 3. Crystal parameter: 3. 晶体参数 + 4. Profile parameter: 4. 谱图参数 + 5. Equation of states: 5. 状态方程 + 6. Fitting diffraction peaks: 6. 衍射峰拟合 + 7. Sequential analysis: 7. 连续分析 + 8. Macro: 8. 宏 + Appendix: 附录 + Runtime and installation: 运行环境与安装 + File formats: 文件格式 + Algorithms: 算法 + Troubleshooting: 故障排除 + - locale: zh-Hant + name: 繁體中文 + build: true + nav_translations: + Home: 首頁 + 0. Overview: 0. 概觀 + 1. Main window: 1. 主視窗 + 2. Pattern profiles: 2. 繞射圖譜 + 3. Crystal parameter: 3. 晶體參數 + 4. Profile parameter: 4. 圖譜參數 + 5. Equation of states: 5. 狀態方程 + 6. Fitting diffraction peaks: 6. 繞射峰擬合 + 7. Sequential analysis: 7. 連續分析 + 8. Macro: 8. 巨集 + Appendix: 附錄 + Runtime and installation: 執行環境與安裝 + File formats: 檔案格式 + Algorithms: 演算法 + Troubleshooting: 疑難排解 + - locale: ko + name: 한국어 + build: true + nav_translations: + Home: 홈 + 0. Overview: 0. 개요 + 1. Main window: 1. 메인 창 + 2. Pattern profiles: 2. 회절 프로파일 + 3. Crystal parameter: 3. 결정 파라미터 + 4. Profile parameter: 4. 프로파일 파라미터 + 5. Equation of states: 5. 상태 방정식 + 6. Fitting diffraction peaks: 6. 회절 피크 피팅 + 7. Sequential analysis: 7. 순차 분석 + 8. Macro: 8. 매크로 + Appendix: 부록 + Runtime and installation: 런타임 및 설치 + File formats: 파일 형식 + Algorithms: 알고리즘 + Troubleshooting: 문제 해결 + - locale: pt + name: Português + build: true + nav_translations: + Home: Início + 0. Overview: 0. Visão geral + 1. Main window: 1. Janela principal + 2. Pattern profiles: 2. Perfis de difração + 3. Crystal parameter: 3. Parâmetros do cristal + 4. Profile parameter: 4. Parâmetros do perfil + 5. Equation of states: 5. Equações de estado + 6. Fitting diffraction peaks: 6. Ajuste de picos de difração + 7. Sequential analysis: 7. Análise sequencial + 8. Macro: 8. Macro + Appendix: Apêndice + Runtime and installation: Runtime e instalação + File formats: Formatos de arquivo + Algorithms: Algoritmos + Troubleshooting: Solução de problemas # 260531Ch: Add redirect maps here when a published manual page is renamed or moved. + # 260625Cl: PDIndexer は JA リネーム履歴が無いため現状は空。EN の /en/→ルートは上の hooks が担当。 - redirects: redirect_maps: {} @@ -58,6 +278,9 @@ markdown_extensions: - tables - toc: permalink: true + # 260625Cl: ReciPro は Unicode slugify を入れているが、PDIndexer の既存 JA ページは MkDocs 既定 slug + # (非 ASCII 見出し→#_N、英語括弧付き見出し→ASCII slug) 前提で intra-page アンカーが書かれているため、 + # ここで Unicode slugify を入れると既存リンクが切れる。Phase 0 は挙動不変の配管移行に徹し既定 slug を維持する。 - pymdownx.details - pymdownx.superfences - pymdownx.tabbed: @@ -82,45 +305,26 @@ extra_css: extra_javascript: - assets/javascripts/mathjax.js - https://unpkg.com/mathjax@3/es5/tex-mml-chtml.js - - assets/javascripts/language_switch.js + # 260625Cl: 言語切替 JS (language_switch.js) は static-i18n の reconfigure_material が + # 現在ページ基準のセレクタを構成するため不要になり廃止。 -extra: - alternate: - - name: English - link: /PDIndexer/ - lang: en - - name: 日本語 - link: /PDIndexer/ja/ - lang: ja +# 260625Cl: extra.alternate は static-i18n が自動構成するため手書きしない。 +# 260625Cl: nav は locale 接頭辞なしの英語 1 本。static-i18n が各言語空間で en/ ja/ を解決し、 +# nav 表示名は各 locale の nav_translations で与える (キーは下の英語ラベル文字列)。 nav: - - English: - - Home: index.md - - 0. Overview: en/0-overview.md - - 1. Main window: en/1-main-window.md - - 2. Pattern profiles: en/2-pattern-profiles.md - - 3. Crystal parameter: en/3-crystal-parameter.md - - 4. Profile parameter: en/4-profile-parameter.md - - 5. Equation of states: en/5-equation-of-states.md - - 6. Fitting diffraction peaks: en/6-fitting-diffraction-peaks.md - - 7. Sequential analysis: en/7-sequential-analysis.md - - 8. Macro: en/8-macro.md - - Appendix: - - Runtime and installation: en/appendix/runtime-and-installation.md - - File formats: en/appendix/file-formats.md - - Troubleshooting: en/appendix/troubleshooting.md - - 日本語: - - ホーム: ja/index.md - - 0. 概要: ja/0-overview.md - - 1. メインウィンドウ: ja/1-main-window.md - - 2. プロファイルデータ: ja/2-pattern-profiles.md - - 3. Crystal Parameter: ja/3-crystal-parameter.md - - 4. Profile Parameter: ja/4-profile-parameter.md - - 5. Equation of States: ja/5-equation-of-states.md - - 6. Fitting diffraction peaks: ja/6-fitting-diffraction-peaks.md - - 7. Sequential Analysis: ja/7-sequential-analysis.md - - 8. Macro: ja/8-macro.md - - 付録: - - 動作環境とインストール: ja/appendix/runtime-and-installation.md - - ファイル形式: ja/appendix/file-formats.md - - トラブルシューティング: ja/appendix/troubleshooting.md + - Home: index.md + - 0. Overview: 0-overview.md + - 1. Main window: 1-main-window.md + - 2. Pattern profiles: 2-pattern-profiles.md + - 3. Crystal parameter: 3-crystal-parameter.md + - 4. Profile parameter: 4-profile-parameter.md + - 5. Equation of states: 5-equation-of-states.md + - 6. Fitting diffraction peaks: 6-fitting-diffraction-peaks.md + - 7. Sequential analysis: 7-sequential-analysis.md + - 8. Macro: 8-macro.md + - Appendix: + - Runtime and installation: appendix/runtime-and-installation.md + - File formats: appendix/file-formats.md + - Algorithms: appendix/algorithms.md + - Troubleshooting: appendix/troubleshooting.md diff --git a/docs/overrides/main.html b/docs/overrides/main.html new file mode 100644 index 0000000..6398476 --- /dev/null +++ b/docs/overrides/main.html @@ -0,0 +1,49 @@ +{# 260625Cl: mkdocs-static-i18n のフォールバックバナー (ReciPro と同方針)。 + 未訳ページ (fallback_to_default で英語本文がローカライズ URL に出ているページ) では + i18n_page_locale (閲覧中の言語) と i18n_file_locale (実ファイルの言語) が食い違う。 + その場合に「このページはまだ翻訳されておらず英語版を表示しています」と知らせる。 + 各言語の文面はここに 1 分岐ずつ足す (未対応言語は英語の文面にフォールバック)。 + 全 11 言語ぶん用意済 (build:true でない言語の分岐は無害)。 #} +{% extends "base.html" %} + +{% block content %} + {% if i18n_page_locale and i18n_file_locale and i18n_page_locale != i18n_file_locale %} +
+ {% if i18n_page_locale == "ja" %} +

翻訳準備中

+

このページはまだ翻訳されていないため、英語版を表示しています。

+ {% elif i18n_page_locale == "de" %} +

Übersetzung ausstehend

+

Diese Seite wurde noch nicht übersetzt und wird auf Englisch angezeigt.

+ {% elif i18n_page_locale == "fr" %} +

Traduction en attente

+

Cette page n'a pas encore été traduite et est affichée en anglais.

+ {% elif i18n_page_locale == "es" %} +

Traducción pendiente

+

Esta página aún no se ha traducido y se muestra en inglés.

+ {% elif i18n_page_locale == "it" %} +

Traduzione in sospeso

+

Questa pagina non è ancora stata tradotta ed è mostrata in inglese.

+ {% elif i18n_page_locale == "ru" %} +

Перевод ожидается

+

Эта страница ещё не переведена и отображается на английском языке.

+ {% elif i18n_page_locale == "zh-Hans" %} +

翻译待定

+

此页面尚未翻译，显示为英文版本。

+ {% elif i18n_page_locale == "zh-Hant" %} +

翻譯待定

+

此頁面尚未翻譯，顯示為英文版本。

+ {% elif i18n_page_locale == "ko" %} +

번역 준비 중

+

이 페이지는 아직 번역되지 않아 영어로 표시됩니다.

+ {% elif i18n_page_locale == "pt" %} +

Tradução pendente

+

Esta página ainda não foi traduzida e é exibida em inglês.

+ {% else %} +

Translation pending

+

This page has not been translated yet and is shown in English.

+ {% endif %} +
+ {% endif %} + {{ super() }} +{% endblock %} diff --git a/docs/overrides/partials/languages/zh-Hans.html b/docs/overrides/partials/languages/zh-Hans.html new file mode 100644 index 0000000..c55ca0a --- /dev/null +++ b/docs/overrides/partials/languages/zh-Hans.html @@ -0,0 +1,5 @@ +{#- 260627Cl: Material には簡体字パーシャルが "zh" 名で入っているが、本サイトの locale 名は "zh-Hans" + (GUI の CultureInfo 名・F1 HelpCulture と一致させるため)。Material の zh パーシャルをそのまま + "zh-Hans" として再エクスポートする (zh-Hans を build:true にしたとき必要。ReciPro と同方針)。 -#} +{% import "partials/languages/zh.html" as zh %} +{% macro t(key) %}{{ zh.t(key) }}{% endmacro %} diff --git a/docs/requirements.txt b/docs/requirements.txt index f1309c4..73107db 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -4,3 +4,6 @@ mkdocs-material>=9.5,<10 pymdown-extensions>=10.8,<11 mkdocs-glightbox>=0.4,<1 mkdocs-redirects>=1.2,<2 +# 260625Cl 追加: マニュアル多言語化 (folder mode・default en をルート出力・未訳は英語フォールバック)。 +# プラグインは maintenance-mode のため上限レンジでなくパッチ版を固定 pin する 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ev.target.closest && ev.target.closest("a.md-select__link[hreflang]"); - if (!link) return; - var lang = link.getAttribute("hreflang"); - if (lang !== "en" && lang !== "ja") return; - var target = targetFor(lang); - if (!target) return; - ev.preventDefault(); - window.location.href = target; - }); - - if (typeof window.document$ !== "undefined" && window.document$.subscribe) { - window.document$.subscribe(retarget); - } else if (document.readyState !== "loading") { - retarget(); - } else { - document.addEventListener("DOMContentLoaded", retarget); - } -})(); diff --git a/docs/src/de/0-overview.md b/docs/src/de/0-overview.md new file mode 100644 index 0000000..fbae2da --- /dev/null +++ b/docs/src/de/0-overview.md @@ -0,0 +1,47 @@ + +# Überblick + +![PDIndexer-Hauptfenster](../assets/cap-de-auto/FormMain.png) + +PDIndexer ist eine Software zur Analyse eindimensionaler Pulver-Röntgenbeugungsmuster. Sie kann Beugungsprofile anzeigen und analysieren, die mit Pulver-Röntgenbeugungsgeräten, mit Synchrotron-Röntgenstrahlung in Debye-Scherrer-Transmissionsoptik sowie mit Neutronen-Flugzeitmessungen (TOF) gewonnen wurden. + +Sie stellt einen vollständigen Satz von Werkzeugen für die Pulverdiffraktions-Analyse bereit, darunter die überlagerte Darstellung mehrerer Profile, den Vergleich mit den Beugungslinien bekannter Kristalle, die Temperatur- und Druckkalibrierung gegen Standardmaterialien, die Profilanpassung und die Verfeinerung der Gitterparameter nach der Methode der kleinsten Quadrate. + +!!! note "Über dieses Handbuch" + Diese Seite bietet nur einen Überblick. Ausführliche Anleitungen zu den einzelnen Funktionen finden Sie auf den jeweiligen eigenen Seiten. + +## Hauptfunktionen + +PDIndexer bietet die folgenden Funktionen. + +| Funktion | Beschreibung | +| --- | --- | +| Anzeige und Vergleich von Profilen | Mehrere Beugungsprofile überlagern und vergleichen. Die Skalen der horizontalen Achse (\(2\theta\) / \(d\) / \(q\)) und der vertikalen Achse lassen sich flexibel umschalten. | +| Vergleich mit bekannten Kristallen | Berechnen Sie die Beugungslinien bekannter Kristalle und überlagern Sie sie zur Identifizierung mit dem beobachteten Profil. Siehe [Kristallparameter](3-crystal-parameter.md) für Details. | +| Kalibrierung mit Standards | Schätzen Sie mithilfe von Zustandsgleichungen (EOS) wie NaCl EOS und Pt EOS Temperatur und Druck aus dem Zellvolumen eines Standardmaterials. Siehe [Zustandsgleichung (EOS)](5-equation-of-states.md) für Details. | +| Peak-Anpassung | Passen Sie Position, Halbwertsbreite (FWHM) und Intensität von Beugungspeaks an. Siehe [Beugungspeak-Anpassung](6-fitting-diffraction-peaks.md) für Details. | +| Verfeinerung der Gitterparameter | Verfeinern Sie Gitterkonstanten aus Peak-Positionen nach der Methode der kleinsten Quadrate. Der **Cell Finder** kann zudem aus Peak-Positionen nach Gitterkonstanten suchen. | +| Sequentielle Analyse | Verarbeiten Sie eine Reihe von Dateien stapelweise mit der Funktion **Sequentielle Analyse**. Siehe [Sequentielle Analyse](7-sequential-analysis.md) für Details. | +| Import / Export | Importieren Sie Kristallstrukturen aus CIF- und AMC-Dateien und exportieren Sie in die Formate CSV, TSV und GSAS (Rietveld). | +| Automatisches Laden | Überwachen Sie die Zwischenablage oder einen Ordner, um Profile/Kristalle, die aus anderen Anwendungen (z. B. IPAnalyzer) kopiert wurden, oder neu erstellte Dateien automatisch einzulesen. | + +!!! tip "Unterstützte Daten" + Eine breite Palette von Profilen kann verarbeitet werden, darunter solche von Pulver-Röntgenbeugungsgeräten, Synchrotron-Röntgenstrahlung (Debye-Scherrer-Transmissionsoptik) und Neutronen-Flugzeitmessungen (TOF). + +## Lizenz + +Diese Software wird unter der **MIT License** verteilt ([LICENSE.md](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md)). Jeder darf diese Software kostenlos frei nutzen, sofern die folgenden Bedingungen akzeptiert werden. + +- Sie dürfen die Software frei kopieren, verteilen, verändern, veränderte Versionen weiterverteilen, kommerziell nutzen, gegen Entgelt verkaufen oder auf jede andere Weise verwenden. +- Bei der Weiterverteilung fügen Sie den Urheberrechtshinweis dieser Software und den vollständigen Text dieser Lizenz in den Quellcode oder in eine separate, dem Quellcode beigefügte Lizenzdatei ein. +- Diese Software wird ohne jegliche Gewährleistung bereitgestellt. Der Autor übernimmt keinerlei Verantwortung für Probleme, die aus der Nutzung dieser Software entstehen. + +## Feedback + +Bitte senden Sie Ihre Kommentare und Wünsche über GitHub-[Issues](https://github.com/seto77/PDIndexer/issues). Der Quellcode ist unter [github.com/seto77/PDIndexer](https://github.com/seto77/PDIndexer) veröffentlicht. + +## Installation und Systemvoraussetzungen + +PDIndexer erfordert ein Windows-Betriebssystem, das **.NET Desktop Runtime 6.0 oder höher** ausführen kann. Einige Funktionen erfordern erhebliche Rechenressourcen; zur Beschleunigung werden Multithreading und GPU-Beschleunigung genutzt. Für eine komfortable Nutzung wird ein 64-Bit-Windows 10/11 mit 16 GB oder mehr Arbeitsspeicher und einer CPU mit 8 oder mehr Kernen empfohlen. + +Ausführliche Installationsschritte und Systemvoraussetzungen finden Sie unter [Laufzeitumgebung und Installation](appendix/runtime-and-installation.md). diff --git a/docs/src/de/1-main-window.md b/docs/src/de/1-main-window.md new file mode 100644 index 0000000..4e6d666 --- /dev/null +++ b/docs/src/de/1-main-window.md @@ -0,0 +1,150 @@ + +# Hauptfenster + +Wenn Sie die Software starten, erscheint der unten gezeigte Bildschirm. Das Hauptfenster besteht aus dem zentralen **Profilzeichenbereich**, der **Menüleiste** und der **Symbolleiste (Funktionsliste)** oben, dem Reitermenü nahe dem oberen Rand (`Horizontale Achse` / `Darstellung & Einzel-/Mehrprofil`), der **Profilliste** oben rechts und der **Kristallliste** unten rechts. + +![Das gesamte PDIndexer-Hauptfenster](../assets/cap-de-auto/FormMain.png) + +## Profilzeichenbereich + +Dieser Bereich nimmt den größten Teil des Fensters ein und zeigt die in der Profilliste angehakten Profile an. Wenn in der Kristallliste ein Kristall ausgewählt ist, werden zusätzlich Beugungslinien an den Positionen der Beugungspeaks gezeichnet. + +### Mausbedienung + +| Bedienung | Aktion | +| --- | --- | +| Linke Taste ziehen | Beugungslinien verschieben (die Gitterkonstanten des Kristalls ändern) | +| Rechte Taste ziehen | Vergrößern | +| Rechte Taste klicken | Verkleinern | +| Mittlere Taste ziehen | Ansicht verschieben | + +Die Zeichenbereiche der horizontalen und vertikalen Achse können geändert werden, indem Sie Werte direkt in die Zahlenfelder oberhalb des Zeichenbereichs eingeben (`2θ:`, `d:`, `Int.:`, `q:` usw., deren Beschriftungen vom gewählten Modus der horizontalen Achse abhängen). + +!!! tip + Der Anzeigemodus der horizontalen Achse (Winkel, Energie, Netzebenenabstand usw.) wird im [Reiter `Horizontale Achse`](#horizontal-axis-tab) umgeschaltet. Dies ist eine reine Anzeigeeinstellung und ändert die eigenen Daten der horizontalen Achse des Profils nicht. + +## Symbolleiste (Funktionsliste) + +Jede Schaltfläche der Symbolleiste blendet ein eigenes Analysefenster ein oder aus. + +| Schaltfläche | Funktion | Siehe | +| --- | --- | --- | +| `Kristallparameter (C)` | Das Fenster Kristallparameter ein-/ausblenden. | [Kristallparameter](3-crystal-parameter.md) | +| `Profilparameter (P)` | Das Fenster Profilparameter ein-/ausblenden. | [Profilparameter](4-profile-parameter.md) | +| `Zustandsgleichung (E)` | Das Fenster Zustandsgleichung ein-/ausblenden, um den Druck aus dem Zellvolumen eines Standardmaterials abzuschätzen. | [Zustandsgleichungen](5-equation-of-states.md) | +| `Reflexe anpassen (F)` | Das Fenster Beugungspeak-Anpassung ein-/ausblenden, um Beugungspeaks anzupassen (Position, FWHM, Intensität). | [Beugungspeak-Anpassung](6-fitting-diffraction-peaks.md) | +| `Cell Finder` | Das Fenster Cell Finder ein-/ausblenden, um Gitterkonstanten aus Peakpositionen zu suchen. | — | +| `Sequentielle Analyse` | Das Fenster Sequentielle Analyse für die Stapelverarbeitung einer Dateiserie ein-/ausblenden. | [Sequentielle Analyse](7-sequential-analysis.md) | +| `Atomic Position Finder` | Das Fenster Atomic Position Finder ein-/ausblenden, um Atompositionen aus Beugungsintensitäten zu suchen. | — | +| `LPO-Analyse` | Das Fenster LPO-Analyse (gitterbezogene Vorzugsorientierung) ein-/ausblenden. | — | + +!!! note + Die Hauptfenster können auch mit Tastenkürzeln ein-/ausgeblendet werden: `Ctrl+Shift+C` (Kristallparameter), `Ctrl+Shift+E` (Zustandsgleichungen), `Ctrl+Shift+F` (Anpassungsparameter) und `Ctrl+Shift+D` (Peakmodus ändern). + +## Menüleiste + +### Datei + +| Eintrag | Beschreibung | +| --- | --- | +| `Profil(e) lesen` | Profildaten lesen. Neben dem softwareeigenen Format `pdi` / `pdi2` können Sie die WinPIP-Ausgabe `csv`, die Fit2D-Ausgabe `chi` und so weiter lesen. Die meisten als Winkel-Intensitäts-Text gespeicherten Dateien können ebenfalls gelesen werden. | +| `Profil(e) speichern` | Alle geladenen Profile im softwareeigenen Format `pdi2` speichern. | +| `Ausgewählte Profil(e) exportieren` | Die ausgewählten Profile als kommagetrennte (CSV), tabulatorgetrennte (TSV) oder GSAS-Datendatei (Rietveld) exportieren. | +| `Kristalle laden (als neue Liste)` | Eine Kristalllistendatei (Erweiterung `xml`) laden. Die aktuelle Kristallliste wird verworfen. | +| `Kristalle laden (zur aktuellen Liste hinzufügen)` | Eine Kristalllistendatei (Erweiterung `xml`) laden und an das Ende der aktuellen Kristallliste anhängen. | +| `Kristalle speichern` | Die aktuelle Kristallliste in eine Datei (Erweiterung `xml`) speichern. | +| `CIF, AMC importieren...` | Eine Strukturdatendatei im Format `cif` oder `amc` importieren und zur aktuellen Kristallliste hinzufügen. | +| `Ausgewählten Kristall als CIF exportieren` | Den ausgewählten Kristall als Strukturdatendatei im Format `cif` speichern. | +| `Kristalle in den Anfangszustand zurücksetzen` | Die Kristallliste in den anfänglichen (Standard-)Zustand zurücksetzen. | +| `Seite einrichten` | Den Dialog zum Einrichten der Seite für den Druck öffnen. | +| `Druckvorschau` | Eine Druckvorschau des Profilbetrachters anzeigen. | +| `Drucken` | Drucken. Der Druckbereich ist der aktuelle Winkel- und Intensitätsbereich. | +| `In Zwischenablage kopieren` | Das aktuell gezeichnete Profil als Bitmap-Daten oder Metafile-Daten (Vektor) in die Zwischenablage kopieren. | +| `Als Metafile speichern` | Das aktuell gezeichnete Profil im Metafile-Format speichern. Das Format EMF (Enhanced Meta File) wird unterstützt, und die gespeicherten `*.emf`-Dateien können in PowerPoint und Word geöffnet werden. | +| `Schließen` | PDIndexer schließen. | + +### Optionen + +| Eintrag | Beschreibung | +| --- | --- | +| `QuickInfo` | Wenn angehakt, werden die QuickInfos im Hauptfenster angezeigt. | +| `Zwischenablage überwachen` | Die Zwischenablage überwachen und aus anderen Apps (z. B. IPAnalyzer) kopierte Profil-/Kristalldaten automatisch importieren. | +| `Datei überwachen` | Einen angegebenen Ordner überwachen und neu erstellte `.pdi`-Profildateien automatisch lesen. Wählen Sie den zu überwachenden Ordner über den Auswahldialog oder durch direkte Eingabe des Pfads. | +| `Registry löschen (anhaken und neu starten)` | Wenn angehakt, beim Beenden alle gespeicherten Einstellungen aus der Registry löschen (Neustart zum Zurücksetzen). | +| `Kristallliste beim Schließen speichern` | Wenn angehakt, die Kristallliste beim Beenden automatisch speichern und beim Start erneut laden. | + +### Makro + +`Editor` öffnet das Makro-Editor-Fenster. Einzelheiten zur Makrofunktion von PDIndexer finden Sie unter [Makro](8-macro.md). + +### Hilfe + +| Eintrag | Beschreibung | +| --- | --- | +| `Über PDIndexer` | Die Copyright-, Versions- und Autoreninformationen sowie die Versionshistorie anzeigen. | +| `Auf Updates prüfen` | Online nach einer neueren Version suchen und diese, falls verfügbar, herunterladen/installieren. | +| `Hinweis` | Nutzungshinweise anzeigen (veraltet). | +| `Hilfe (Web)` | Dieses Handbuch anzeigen. | + +### Sprache + +Die UI-Sprache umschalten. Derzeit werden Englisch (`English (need restart)`) und Japanisch (`Japanese (need restart)`) unterstützt. Nach dem Umschalten ist ein Neustart erforderlich. + +## Reiter Horizontale Achse {#horizontal-axis-tab} + +Der Reiter `Horizontale Achse` legt den Anzeigemodus der Achse fest. Die Einstellungen hier sind reine Anzeigeeinstellungen und stehen in keinem Zusammenhang mit den tatsächlichen Daten der horizontalen Achse (die tatsächlichen Informationen der horizontalen Achse können über die [Profilparameter](4-profile-parameter.md) geändert werden). Dadurch können Sie die horizontale Achse zum Vergleich angleichen, selbst wenn unterschiedliche Röntgenquellen verwendet wurden. Beispielsweise kann ein geladenes Profil, das mit der Cu-Kα-Linie aufgenommen wurde, so dargestellt werden, als wäre es mit der Wellenlänge der Mo-Kα-Linie aufgenommen worden. + +| Eintrag | Beschreibung | +| --- | --- | +| `Nach dem Laden des Profils horizontale Achse anpassen` | Wenn angehakt, werden die Einstellungen der horizontalen Achse automatisch an die des neu geladenen Profils angeglichen. | +| 2θ (degree) | Die horizontale Achse auf Winkel einstellen. Die Wahl der Optionsschaltfläche `X-ray` liefert den Streuwinkel für Röntgenstrahlen; wählen Sie eine charakteristische Röntgenquelle oder `Custom` aus der Dropdown-Liste und geben Sie die Wellenlänge an. Die Wahl der Optionsschaltfläche `Electron` liefert den Streuwinkel für Elektronen; die Angabe der Beschleunigungsspannung berechnet die relativistisch korrigierte Wellenlänge. | +| Energy (eV) | Die horizontale Achse auf Energie (Einheit eV) einstellen. Dies entspricht einem Röntgenbeugungsexperiment mit einem EDX-Detektor. Stellen Sie den EDX-Abnahmewinkel (Take-off-Winkel) passend ein. | +| d-spacing (Å) | Die horizontale Achse auf den Netzebenenabstand (d-Wert) einstellen. | +| q | Die horizontale Achse auf den Betrag des Streuvektors \( q \) einstellen. | + +Die Beziehung zwischen dem Streuwinkel und dem Netzebenenabstand wird durch das Braggsche Gesetz gegeben, mit \( \lambda \) als Wellenlänge: + +$$ 2 d \sin\theta = n \lambda $$ + +## Reiter Darstellung & Einzel-/Mehrprofil + +Der Reiter `Darstellung & Einzel-/Mehrprofil` konfiguriert das Erscheinungsbild der Zeichnung und die Einzel-/Mehrprofilanzeige. + +### Skalen- und Farbeinstellungen + +| Eintrag | Beschreibung | +| --- | --- | +| `Skalenlinie` | Auswählen, ob die Skalenlinien (Gitterlinien) angezeigt werden. | +| `Fehlerbalken` | Fehlerbalken anzeigen, wenn die Daten Fehlerinformationen enthalten. | +| `Farbe` | Die Anzeigefarben festlegen, etwa `Hintergrundfarbe`, `Skalenlinie` und `Skalentext`. | + +### Einzel-/Mehrprofil + +Der angehakte Modus ist der aktuelle Modus. + +| Eintrag | Beschreibung | +| --- | --- | +| `Einzelprofil` | Einzelprofilmodus. Wenn ein Profil geladen oder über die Zwischenablage von IPAnalyzer gesendet wird, wird das alte Profil gelöscht und das neue Profil gezeichnet. | +| `Mehrere Profile` | Mehrprofilmodus. Neue Profile werden geladen und über die bestehenden gelegt. | +| `Intensitätsversatz pro Profil` | Legt den Intensitätsversatz zwischen Datensätzen beim Überlagern mehrerer Datensätze fest. Dies dient nur der Lesbarkeit der Anzeige; die tatsächlichen Daten werden nicht verändert. | +| `Farbe automatisch ändern` | Wenn angehakt, wird die Zeichenfarbe der Profile automatisch geändert. | + +### Vertikale Achse + +Geben Sie an, ob die vertikale Achse (Intensität) als rohe Counts (`Rohe Counts`) oder als Counts pro Schritt (`Counts pro Schritt (CPS)`) angezeigt wird. Sie können außerdem angeben, ob die vertikale Achse auf einer linearen (`Linear`) oder logarithmischen (`Logarithmisch`) Skala angezeigt wird. + +## Profilliste + +Zeigt die geladenen Profile an und ermöglicht ihre Auswahl. Im Modus `Einzelprofil` ist sie deaktiviert. + +Im Mehrprofilmodus werden die geladenen Profile als Liste angezeigt, und nur die angehakten werden im zentralen Zeichenbereich gezeichnet. Detailliertere Profileinstellungen werden vorgenommen, indem Sie das Kontrollkästchen `Profilparameter` unten im Feld anhaken (siehe [Profilparameter](4-profile-parameter.md)). + +## Kristallliste + +Zeigt die Liste der Kristalle an und konfiguriert sie. Das Anhaken eines Eintrags zeichnet Beugungslinien an den Positionen der Beugungspeaks. Standardmäßig sind etwa 80 Kristalle vorregistriert. + +!!! note "Besondere Zeilen" + - Die erste Zeile (Zeile 0) ist der **Flexible Crystal** (cyanfarbener Hintergrund), der zum Zeichnen beliebiger Beugungslinien dient. + - Die oberen Zeilen (rosa Hintergrund, z. B. `NaCl EOS` und `Pt EOS`) sind als Standardmaterialien für Zustandsgleichungsberechnungen (EOS) reserviert. + +Detailliertere Kristalleinstellungen werden vorgenommen, indem Sie das Kontrollkästchen `Kristallparameter (C)` unten im Feld anhaken (siehe [Kristallparameter](3-crystal-parameter.md)). `Alle aktivieren/deaktivieren` aktiviert oder deaktiviert die gesamte Kristallliste auf einmal. diff --git a/docs/src/de/2-pattern-profiles.md b/docs/src/de/2-pattern-profiles.md new file mode 100644 index 0000000..65d3ddd --- /dev/null +++ b/docs/src/de/2-pattern-profiles.md @@ -0,0 +1,95 @@ + +# Beugungsprofile + +Diese Seite beschreibt die „Profildaten“ selbst (den gemessenen Datensatz), die PDIndexer verarbeitet, sowie das Laden, Anzeigen und Exportieren. Die nach dem Laden angewandte Verarbeitung — Glättung, Untergrundsubtraktion und so weiter — erfolgt im Fenster [Profilparameter](4-profile-parameter.md). Eine vollständige Liste der unterstützten Dateierweiterungen finden Sie unter [Dateiformate](appendix/file-formats.md). + +![PDIndexer-Hauptfenster mit einem Profil in der Mitte und der Profil- und Kristallliste auf der linken Seite.](../assets/cap-de-auto/FormMain.png) + +## Was ein Profil ist + +Ein Profil ist ein eindimensionaler Datensatz vom Typ „horizontale Achse vs. Intensität“, der aus einer Pulverdiffraktionsmessung gewonnen wird. Die horizontale Achse wird je nach Messgeometrie auf eine der folgenden Arten dargestellt: + +- \( 2\theta \) (Beugungswinkel) für winkeldispersive Beugung (gewöhnliche Röntgenbeugung) +- Energie für energiedispersive Messungen (weiße Röntgenstrahlung, SSD-Detektion) +- Flugzeit für die Neutronen-Flugzeitmethode (TOF) +- In jedem Fall können die Daten intern auch nach Umrechnung in den Netzebenenabstand (d-Wert) \( d \) oder den Streuvektor \( q \) verarbeitet werden + +Die vertikale Achse ist die Beugungsintensität, die als `Raw Counts` oder `Count per Step (CPS)` auf einer linearen oder logarithmischen Skala dargestellt werden kann (siehe `Vertical Axis` auf der Seite [Hauptfenster](1-main-window.md)). + +## Unterstützte Eingabeformate + +`File ▸ Read profile(s)` lädt sowohl das eigene Format von PDIndexer als auch Ausgaben anderer Programme und generische Textformate. + +| Erweiterung | Inhalt | +| --- | --- | +| `pdi` / `pdi2` | Natives Profilformat von PDIndexer (enthält Achseneinstellungen und Verarbeitungsinformationen) | +| `csv` | WinPIP-Ausgabe (kommagetrennt) | +| `chi` | Fit2D-Ausgabe | +| `tsv` | Tabulatorgetrennter Text | +| `ras` | Rigaku-Format (RAS) | +| `nxs` | NeXus-Format | +| `npd` / `xbm` / `rpt` (`rpf`) | SSD-Rohdaten (Halbleiterdetektor) | +| Sonstiger Text | Jeder zweispaltige Winkel- (oder d-Wert-)–Intensitäts-Text ist in der Regel lesbar | + +!!! note "Generischen Text einlesen" + Dateien, die als Winkel–Intensitäts-Text gespeichert sind, lassen sich in der Regel auch dann lesen, wenn sie keinem der oben genannten Standardformate entsprechen. Wenn der Typ der horizontalen Achse oder die Wellenlänge/Energie nicht bestimmt werden kann, geben Sie diese im unten beschriebenen Dialog `Data Converter` an. + +Die ausführliche Spezifikation jedes Formats ist unter [Dateiformate](appendix/file-formats.md) zusammengestellt. + +## Wie geladen wird + +Profile können auf verschiedene Arten geladen werden. + +- **Menü** — `File ▸ Read profile(s)`. Es können mehrere Dateien gleichzeitig ausgewählt werden. +- **Drag & Drop** — Ziehen Sie Dateien aus dem Explorer auf das Hauptfenster. +- **Watch Clipboard** — Wenn `Option ▸ Watch Clipboard` aktiviert ist, werden aus anderen Apps (z. B. IPAnalyzer oder CSManager) kopierte Profile/Kristalle automatisch importiert. +- **Watch File** — Wenn `Option ▸ Watch File` aktiviert und mit `Set Directory to the watch` ein Ordner ausgewählt ist, werden neu erstellte `pdi`-Profildateien in diesem Ordner automatisch eingelesen. Das ist praktisch für die Echtzeitanzeige während einer kontinuierlichen Messung. + +!!! tip "Horizontale Achse automatisch ausrichten" + Wenn `After reading profile, change horizontal axis` aktiviert ist, wird die Anzeige der horizontalen Achse unmittelbar nach dem Einlesen an das neu geladene Profil angepasst. + +## Modus Single Profile vs. Multi Profiles + +Schalten Sie den Anzeigemodus mit `Single/Multi Profile` auf der rechten Seite des Hauptfensters um. + +- **`Single Profile`** — Beim Laden eines neuen Profils werden die vorherigen Daten ersetzt; es wird immer nur ein Profil angezeigt. +- **`Multi Profiles`** — Geladene Profile werden überlagert. Verwenden Sie `Increasing intensity by a profile`, um die Intensität jedes Profils leicht zu versetzen, sodass sich mehrere Kurven leichter unterscheiden lassen. Bei aktiviertem `Change automatically color` wird jedem Profil automatisch eine Zeichenfarbe zugewiesen. + +## Profil-Checkliste + +Die Liste `Profile` auf der linken Seite des Hauptfensters zeigt alle geladenen Profile. + +- Nur angehakte Profile werden im zentralen Anzeigebereich gezeichnet. Verwenden Sie `Check/Uncheck all`, um sie alle auf einmal umzuschalten. +- Klicken Sie auf die Spalte `Color`, um die Zeichenfarbe jedes Profils zu ändern. +- Ordnen Sie die Einträge in der Liste neu an, um die Zeichenreihenfolge der Überlagerung anzupassen. +- Die Liste ist im Modus Single Profile deaktiviert und zeigt im Modus Multi Profiles mehrere Profile an. + +Ausführlichere Profileinstellungen (Name, Linienart, Glättung, Untergrundsubtraktion, Achsenkorrektur, Profiloperationen und so weiter) werden im Fenster [Profilparameter](4-profile-parameter.md) vorgenommen, das durch Anhaken des Kontrollkästchens `Profile Parameter` unterhalb der Liste geöffnet wird. + +## Dialog Data Converter + +Wenn Sie eine generische Textdatei laden, deren Typ der horizontalen Achse nicht bestimmt werden kann, oder SSD-Rohdaten (energiedispersiv), öffnet sich der Dialog `Data Converter`, in dem Sie die horizontale Achse der einzulesenden Daten und die zugehörigen Parameter angeben können. + +![Dialog Data Converter mit Einstellungen für die horizontale Achse, Belichtungszeit und EDX-Optionen.](../assets/cap-de-auto/FormDataConverter.png) + +Im Dialog werden die folgenden Punkte eingestellt. + +| Punkt | Inhalt | +| --- | --- | +| Einstellung der horizontalen Achse | Geben Sie den Typ der horizontalen Achse der Daten an (Röntgen-Wellenlänge/-Energie, 2θ, Neutronen-TOF-Länge/-Winkel usw.) sowie die passenden Quellenparameter. | +| `Exposure time (per step)` | Belichtungs- (Mess-)zeit pro Datenschritt in Sekunden. Sie wird für die CPS-Umrechnung verwendet; Werte ≤ 0 werden als 1 behandelt. | +| `Deconvolution` | Die Kα2-Entfernung wurde in das Formular [Profilparameter](4-profile-parameter.md) verschoben. Um sie zu entfernen, wählen Sie Kα1 als Röntgenquelle. | +| `Low energy cutoff` unter `For SSD data` | Verwirft die niederenergetische Seite des EDX-Spektrums unterhalb des rechts angegebenen Schwellenwerts (eV). | + +Wenn der Typ der horizontalen Achse energiedispersiv ist (weiße Röntgenstrahlung, EDX), geben Sie die Energiekalibrierungskoeffizienten von `E = a₀ + a₁ n + a₂ n²` (E: Energie in eV, n: Kanalnummer) ein, um Kanalnummern in Energie umzurechnen. Klicken Sie auf `OK`, um die Einstellungen anzuwenden und die Daten zu konvertieren, oder auf `Cancel`, um den Import abzubrechen. + +## Profile exportieren + +- **`File ▸ Save profile(s)`** — Speichert alle geladenen Profile im nativen `pdi2`-Format von PDIndexer. Achseneinstellungen und Verarbeitungsinformationen bleiben erhalten. +- **`File ▸ Export the selected profile(s)`** — Exportiert die ausgewählten Profile in einem der folgenden Formate: + - `as CSV (comma separated values) file` — kommagetrennt (Winkel, Intensität) + - `as TSV (tab separated values) file` — tabulatorgetrennt + - `as GSAS file` — GSAS-Datenformat (Rietveld) + +!!! note "Die Abbildung speichern" + Um die gerenderte Abbildung statt der Profildaten zu speichern, verwenden Sie `File ▸ Copy to Clipboard` oder `File ▸ Save as Metafile` (EMF). EMF ist ein Vektorformat, das in PowerPoint und Word importiert werden kann. diff --git a/docs/src/de/3-crystal-parameter.md b/docs/src/de/3-crystal-parameter.md new file mode 100644 index 0000000..d4a3a9d --- /dev/null +++ b/docs/src/de/3-crystal-parameter.md @@ -0,0 +1,223 @@ + +# Kristallparameter + +Ein Klick auf das Symbol `Kristallparameter` in der Symbolleiste des Hauptfensters öffnet das unten gezeigte Unterfenster. Hier legen Sie fest, von welchen Kristallen die Beugungspeaks angezeigt werden und wie diese Peaks gezeichnet werden. Im unteren Teil des Fensters ist eine Kristalldatenbank zum Suchen und Importieren von Strukturen integriert. + +![Das Fenster Kristallparameter](../assets/cap-de-auto/FormCrystal.png) + +Das Fenster gliedert sich in vier Hauptbereiche. + +| Bereich | Zweck | +| --- | --- | +| `Beugungspeak-Optionen` | Wie Beugungslinien angezeigt werden | +| `Kristallliste` | Eine mit dem Hauptfenster geteilte Kristall-Prüfliste | +| `Kristallinformation` | Detaillierte Parameter für den ausgewählten Kristall (in Registerkarten) | +| `Kristalldatenbank` | AMCSD-basierte Suche und Import | + +--- + +## Beugungspeak-Optionen + +Konfiguriert die Anzeige der Beugungslinien. + +### Peaks über Profilen anzeigen + +Legt fest, ob Beugungslinien überlagert auf den Profildaten gezeichnet werden. + +### Intensitätsverhältnis berechnen {#calculate-intensity-ratio} + +Legt fest, ob die Beugungsintensitäten (ihre Verhältnisse) aus den Strukturdaten berechnet werden. + +!!! note + Wenn keine Atompositionen eingegeben wurden, werden Intensitäten unabhängig vom Zustand des Kontrollkästchens nicht berechnet. Zur Eingabe der Atomdaten siehe die [Registerkarte Atominfo](#atom-info-tab). + +### Skalierbare Intensität + +Legt fest, ob alle Beugungslinien global skaliert werden können, ohne ihre relativen Intensitätsverhältnisse zu ändern. + +### Peaks unter Profil anzeigen + +Legt fest, ob Beugungspeaks unterhalb des Profils gezeichnet werden. + +#### Peakhöhe + +Legt die Höhe der unterhalb des Profils gezeichneten Peaks in Pixeln (`pixel`) fest. + +### Benachbarte Peaks zusammenfassen + +Legt fest, ob die Intensitäten von Peaks zusammengeführt werden, die zwar kristallographisch inäquivalent sind, aber nahezu identische oder exakt gleiche 2θ-Werte besitzen. + +Im kubischen System sind beispielsweise die Ebenen (333) und (115) inäquivalent, besitzen jedoch exakt denselben Netzebenenabstand (d-Wert) und überlagern sich daher in der Beobachtung. Wenn dieses Kontrollkästchen aktiviert ist, können Sie ihre kombinierte Intensität anzeigen. + +| Element | Beschreibung | +| --- | --- | +| `Winkelschwellenwert` | Wie nahe Peaks sein müssen, um zusammengefasst zu werden, angegeben in Grad (`°`). | +| `Energieschwellenwert` | Bei energiedispersiven Daten der Zusammenfassungsbereich, angegeben in Energie (`eV`). | + +!!! tip + Im alten Handbuch wurde der Schwellenwert in Ångström angegeben, in der aktuellen Version wird er je nach Art der horizontalen Achse in Grad (`°`) oder in Energie (`eV`) angegeben. + +### Peaks ausblenden unterhalb + +Legt fest, ob Peaks entfernt werden, die im Vergleich zur stärksten Reflexion zu schwach sind. Der Schwellenwert wird als Verhältnis relativ zur stärksten Linie angegeben (`rel.%`). + +### Peakindizes anzeigen + +Legt fest, für welche Kristalle die Indizes der Beugungslinien (Miller-Indizes) beschriftet werden. + +| Option | Ziel | +| --- | --- | +| `alle angehakten Kristalle` | Jeder angehakte Kristall | +| `nur ausgewählter Kristall` | Nur der aktuell in der Liste ausgewählte Kristall | + +--- + +## Kristallliste + +![Die Kristallliste](../assets/cap-de-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.png) + +Zeigt dieselben Informationen wie die Profil-Prüfliste im Hauptfenster. Für angehakte Kristalle werden die Beugungslinien im Hauptfenster gezeichnet. Jede Zeile zeigt ein Kontrollkästchen (`Häkchen`), eine Zeichenfarbe (`Peakfarbe`) und den Kristallnamen (`Kristall`). + +### Pfeil-nach-oben/-unten-Schaltflächen (↑ / ↓) + +Ändern die Reihenfolge der Kristalle. + +!!! note + Die Zeilen 1 bis 6 sind für die Zustandsgleichung (EOS) reserviert und können nicht umsortiert werden. Einzelheiten siehe [Zustandsgleichung](5-equation-of-states.md). + +### Hinzufügen + +Fügt den im Bereich Kristallinformation rechts (siehe unten) konfigurierten Kristall als neuen Eintrag zur Liste hinzu. + +### Ersetzen + +Ersetzt den aktuell ausgewählten Kristall durch den im Bereich Kristallinformation rechts konfigurierten Kristall. + +### Löschen + +Entfernt den aktuell ausgewählten Kristall aus der Liste. + +### Alle löschen + +Entfernt jeden Kristall aus der Liste. + +--- + +## Kristallinformation {#crystal-information} + +![Das Steuerelement Kristallinformation](../assets/cap-de-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageBasicInfo.png) + +Bearbeitet und zeigt detaillierte Informationen für den ausgewählten Kristall über mehrere Registerkarten an. Die Hauptregisterkarten sind: + +| Registerkarte | Inhalt | +| --- | --- | +| `Basisinfo` | Gitterparameter, Kristallsystem, Raumgruppe und weitere Basisinformationen | +| `Atominfo` | Atomarten, Besetzungen, Koordinaten und Temperaturfaktoren | +| `Lit.` | Referenzinformationen zur Quellpublikation, zu den Autoren usw. | +| `EOS` | Einstellungen der Zustandsgleichung für Kompression und thermische Ausdehnung | + +### Registerkarte Basisinfo + +Legt Basisinformationen wie die Gitterparameter (a, b, c, α, β, γ), das Kristallsystem und die Raumgruppe fest. Die Wahl einer Raumgruppe schränkt automatisch die bearbeitbaren Gitterparameter und die Freiheitsgrade der Atomkoordinaten ein. + +!!! tip + Ein Rechtsklick auf ein Gitterparameter-Feld zeigt ein Menü an, das die Gitterparameter auf ihre Werte beim Programmstart (oder zum Zeitpunkt des Imports der Struktur aus der Datenbank) zurücksetzt. Das ist praktisch, wenn Sie nach Änderungen durch die Anpassung zu den ursprünglichen Referenzwerten zurückkehren möchten. + +### Registerkarte Atominfo {#atom-info-tab} + +![Die Registerkarte Atominfo](../assets/cap-de-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageAtom.png) + +Legt für jedes Atom das Element, die Besetzung, die fraktionellen Koordinaten sowie die isotropen/anisotropen Temperaturfaktoren fest. Wenn hier Atompositionen eingegeben werden, können Beugungsintensitäten über [Intensitätsverhältnis berechnen](#calculate-intensity-ratio) berechnet werden. + +### Registerkarte Lit. + +![Die Registerkarte Lit.](../assets/cap-de-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageReference.png) + +Enthält Referenzinformationen wie Titel der Publikation, Name der Zeitschrift und Autoren, die als Quelle der Kristallstruktur dienen. Aus der Kristalldatenbank importierte Strukturen haben diese Informationen automatisch ausgefüllt. + +### Registerkarte EOS + +![Die Registerkarte EOS](../assets/cap-de-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageEOS.png) + +Legt die kristallspezifische Zustandsgleichung (EOS) fest, die bestimmt, wie sich die Gitterparameter mit Druck und Temperatur ändern. Die wichtigsten Eingabefelder sind: + +| Feld | Beschreibung | +| --- | --- | +| `Use EOS` | Aktiviert die EOS-Druckberechnung für diesen Kristall. | +| `T0` / `Temperature` | Referenz-/Messtemperatur. | +| `V0` | Referenzvolumen der Elementarzelle. | +| `K0`, `K'0` | Isothermer Kompressionsmodul und seine Druckableitung. | +| Isotherme Form | `BM3` (Birch-Murnaghan dritter Ordnung, Standard) / `BM4` / `Vinet` / `AP2` / `Keane`. | +| Thermischer Druck | `Mie-Grüneisen` (Standard; Parameter \( \gamma_0, \theta_0, q \)) / `T-dependence K0&V0`. | + +Die Formeln und Symboldefinitionen finden Sie unter [Zustandsgleichung](5-equation-of-states.md). + +--- + +## Kristalldatenbank + +![Die Kristalldatenbank](../assets/cap-de-auto/FormCrystal.splitContainer1.groupBox4.crystalDatabaseControl.png) + +Bietet Such- und Importfunktionen für mehr als 20.000 Kristallstrukturen. Diese Datenbank basiert auf der American Mineralogist Crystal Structure Database (AMCSD). + +!!! warning "Citation" + Wenn Sie diese Kristalldaten verwenden, lesen Sie bitte sorgfältig und zitieren Sie unbedingt die folgende Referenz. + + > Downs, R.T. and Hall-Wallace, M. (2003) The American Mineralogist Crystal Structure Database. *American Mineralogist* **88**, 247-250. + +### Tabelle + +Listet die in der Datenbank enthaltenen Kristalle auf. Wenn Suchbedingungen eingegeben sind, werden nur die Kristalle angezeigt, die ihnen entsprechen. + +Durch Auswahl eines beliebigen Kristalls in der Tabelle werden dessen Informationen an [Kristallinformation](#crystal-information) übertragen. Um ihn zur Kristallliste hinzuzufügen, drücken Sie im Bereich Kristallliste die Schaltfläche `Hinzufügen` oder `Ersetzen`. + +### Suchoptionen + +![Suchoptionen](../assets/cap-de-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.png) + +Geben Sie die Suchbedingungen ein. Drücken Sie nach der Eingabe die Schaltfläche `Suchen` oder die Eingabetaste. Jede Bedingung kann über ihr Kontrollkästchen aktiviert oder deaktiviert werden. + +#### Name + +Geben Sie den Kristallnamen ein. + +#### Elemente + +![Suche nach Element und Zellparametern](../assets/cap-de-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxCellParameter.png) + +Ein Druck auf die Schaltfläche `Periodensystem` öffnet ein separates Fenster, in dem Sie die zu suchenden Elemente auswählen. Jede Element-Schaltfläche wechselt bei jedem Druck ihren Zustand. + +Mit den Schaltflächen oben im Fenster lässt sich der Zustand aller Elemente auf einmal umschalten. + +| Schaltfläche | Bedeutung | +| --- | --- | +| `may or not include` | Das Element kann vorhanden sein oder nicht (hebt alle Element-Einschränkungen auf). | +| `must include` | Muss enthalten sein (nur Kristalle, die alle angegebenen Elemente enthalten, bleiben erhalten). | +| `must exclude` | Muss ausgeschlossen sein (Kristalle, die eines der angegebenen Elemente enthalten, werden entfernt). | + +!!! tip + Wenn `Streufaktor ignorieren` aktiviert ist, können Sie suchen, ohne Streufaktoren zu berücksichtigen. + +#### Literatur + +Geben Sie den Titel der Publikation, den Namen der Zeitschrift oder den Autorennamen ein. + +#### Kristallsystem + +Suche durch Angabe des Kristallsystems. + +#### Gitterkonst. + +Geben Sie die Gitterparameter und die zulässige Toleranz ein. + +#### d-Wert + +![Suche nach d-Wert](../assets/cap-de-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDspacing.png) + +Geben Sie den d-Wert einer starken Reflexion und die zulässige Toleranz ein. + +#### Dichte + +![Suche nach Dichte](../assets/cap-de-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDensity.png) + +Geben Sie die Dichte und die zulässige Toleranz ein. diff --git a/docs/src/de/4-profile-parameter.md b/docs/src/de/4-profile-parameter.md new file mode 100644 index 0000000..28e3d98 --- /dev/null +++ b/docs/src/de/4-profile-parameter.md @@ -0,0 +1,167 @@ + +# Profilparameter + +Ein Klick auf das Symbol `Profile parameter` (Profilparameter) im Hauptfenster öffnet dieses Unterfenster. Hier nehmen Sie detaillierte Einstellungen für die geladenen Profile vor und wenden verschiedene numerische Verarbeitungen an. + +![Das gesamte Profilparameter-Fenster](../assets/cap-de-auto/FormProfileSetting.png) + +Die linke Seite des Fensters enthält die [Profil-Prüfliste](#profile), und die rechte Seite ist in drei Registerkartenseiten unterteilt — [Profilverarbeitung](#profile-processing), [Achseneinstellung](#axis-setting) und [Profiloperator](#profile-operator). Jeder Verarbeitungsschritt kann mit einem Kontrollkästchen ein-/ausgeschaltet werden und wird von oben nach unten in Reihenfolge angewendet. + +!!! note + Die in diesem Fenster vorgenommenen Einstellungen werden in Echtzeit auf die Profile im [Hauptfenster](1-main-window.md) übertragen. Für Einstellungen auf der Kristallseite, wie die Einheit der horizontalen Achse und die Indexbeschriftungen der Beugungslinien, siehe [Kristallparameter](3-crystal-parameter.md). + +--- + +## Profil-Prüfliste {#profile} + +Die Liste auf der linken Seite des Fensters zeigt dieselben Informationen wie die Profil-Prüfliste im Hauptfenster. Die Auswahl eines Profils in der Liste macht es zum Ziel der Verarbeitung und der Einstellungen auf der rechten Seite des Fensters. + +| Element | Beschreibung | +| --- | --- | +| `↑` `↓` (Aufwärts-/Abwärtspfeil-Schaltflächen) | Ändern die Reihenfolge der Profile in der Liste. | +| `Delete` (Löschen) | Löscht das ausgewählte Profil. | +| `Delete all` (Alle löschen) | Löscht alle Profile. | + +Im Bereich `Basic property` (Grundeigenschaften) unterhalb der Liste bearbeiten Sie die grundlegenden Attribute des ausgewählten Profils. + +| Element | Beschreibung | +| --- | --- | +| `Line Color` (Linienfarbe) | Klicken Sie, um die Zeichenfarbe des ausgewählten Profils zu ändern. | +| `Line Width` (Linienbreite) | Legt die Linienstärke des Profils fest (`pt`). | +| `Profile Name` (Profilname) | Legt den Namen des Profils fest. | +| `Comment` (Kommentar) | Ein Kommentarfeld zur freien Eingabe. | + +--- + +## Profilverarbeitung {#profile-processing} + +Auf der Registerkarte `Profile processing` wenden Sie verschiedene numerische Verarbeitungen auf das ausgewählte Profil an. Die Schritte 1–7 können jeweils unabhängig mit einem Kontrollkästchen aktiviert werden, und die aktivierten werden in numerischer Reihenfolge angewendet. + +### 1. 2θ offset {#two-theta-offset} + +![2θ-Offset-Bereich](../assets/cap-de-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelTwoThetaOffset.png) + +`1. 2θ offeset (for angle-dispersive diffractmetry)` korrigiert den Winkel winkeldispersiver Daten. Der Korrekturausdruck ist eine quadratische Funktion von \( \tan\theta \). + +$$ \Delta(2\theta) = a_0 + a_1 \tan\theta + a_2 \tan^2\theta $$ + +Wenn das Profil ein internes Standardmaterial (eine Probe mit bekannten Gitterkonstanten) enthält, drücken Sie die Schaltfläche `Calibration using an internal standard` (Kalibrierung mit internem Standard) und folgen Sie den Meldungen; die Koeffizienten der quadratischen Funktion werden dann automatisch bestimmt. Im Kalibrierungsdialog werden beobachtete Peakpositionen den theoretischen Peakpositionen des Standards zugeordnet und die Koeffizienten angepasst. + +![2θ-Kalibrierungsdialog](../assets/cap-de-auto/FormTwoThetaCalibration.png) + +Die Schaltfläche `Reset` setzt die von Ihnen festgelegten Offset-Koeffizienten zurück. + +!!! tip + Interne Standards sind üblicherweise Materialien mit präzise bestimmten Gitterkonstanten, wie Si oder LaB₆. Nach der Kalibrierung werden die korrigierten 2θ-Werte direkt in allen nachfolgenden Analysen verwendet. + +### 2. Mask and Interpolation {#mask} + +![Masken- und Interpolationsbereich](../assets/cap-de-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelMaskingMode.png) + +`2. Mask and Interpolation` maskiert einen angegebenen Winkelbereich (oder Energiebereich) und interpoliert das Profil unter Verwendung der Intensitäten außerhalb des maskierten Bereichs. + +| Element | Beschreibung | +| --- | --- | +| `Set Masking range` (Maskenbereich festlegen) | Legt den zu maskierenden Bereich der horizontalen Achse fest. | +| `Point No.` | Legt die Anzahl der Endpunkte (je Seite) fest, die für die Interpolation verwendet werden. | +| `Polynomial order` (Polynomgrad) | Legt den Grad des für die Interpolation verwendeten Polynoms fest. | +| `Save Masking Ranges` / `Read Masking Ranges` | Speichern die konfigurierten Maskenbereiche in einer Datei oder lesen sie zurück. | +| `Delete` / `Delete all` | Löschen einen einzelnen Maskenbereich oder alle. | + +### 3. Smoothing {#smoothing} + +![Glättungsbereich](../assets/cap-de-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelSmoothing.png) + +`3. Smoothing` wendet eine Glättung auf das ausgewählte Profil an. Der Glättungsalgorithmus ist die `Savitzky-Golay`-Methode. + +Bei dieser Methode wird für jede betrachtete \(x\)-Position eine Anpassung nach der Methode der kleinsten Quadrate mit einem Polynom vom Grad `Order` an die Daten innerhalb von \(\pm\) `Point No.` um diesen Punkt durchgeführt, und der Wert der resultierenden Funktion \(F(x)\) wird als neue Intensität an dieser \(x\)-Position übernommen. + +!!! note + Bei `Order` \(= 1\) ist die Savitzky–Golay-Glättung äquivalent zu einem einfachen gleitenden Mittelwert. Eine Erhöhung von `Order` erhält die Peakformen besser, während eine Erhöhung von `Point No.` die Glättung verstärkt. + +### 4. Bandpass filter {#bandpass} + +![Bandpassfilter-Bereich](../assets/cap-de-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBandPassFilter.png) + +`4. Bandpass filter` verwendet eine Fourier-Transformation (FFT), um Komponenten oberhalb oder unterhalb angegebener Frequenzen abzuschneiden. + +| Element | Beschreibung | +| --- | --- | +| `Cut high-freq. over` (Hochfrequenz abschneiden) | Entfernt Komponenten mit einer höheren Frequenz als dem angegebenen Wert (reduziert Hochfrequenzrauschen). | +| `Cut low-freq. under` (Niederfrequenz abschneiden) | Entfernt Komponenten mit einer niedrigeren Frequenz als dem angegebenen Wert (entfernt einen langsam veränderlichen Untergrund). | + +### 5. Remove Kα2 {#remove-ka2} + +`5. Remove Kα2 (if Kα1 is used as X-ray source)`: Wenn das ausgewählte Profil mit Röntgenstrahlen gemessen wurde, bei denen Kα1 und Kα2 nicht getrennt sind, und es unter Angabe von Kα1 geladen wurde, entfernt das Aktivieren dieser Option die von Kα2 stammende Beugungsintensität. + +!!! warning + Diese Verarbeitung ist nur wirksam, wenn Kα1 als Röntgenquelle ausgewählt ist. Prüfen und stellen Sie die Einheit der horizontalen Achse und den Strahlungstyp auf der Registerkarte [Achseneinstellung](#axis-setting) ein. + +### 6. Background {#background} + +![Untergrundsubtraktions-Bereich](../assets/cap-de-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBackgroundSubtraction.png) + +`6. Background` subtrahiert den Untergrund vom Profil. Es gibt zwei Methoden. + +#### B-Spline curve + +Ein Druck auf `Auto Detect` berechnet und subtrahiert den Untergrund automatisch. Mit `Point No.` legen Sie die maximale Anzahl der automatisch zu suchenden Untergrund-Kontrollpunkte fest. + +Sie können die Kontrollpunkte auch manuell ändern. Ziehen Sie die runden Kontrollpunkte, die im Hauptfenster gezeichnet sind, mit der Maus, um eine geeignete Kurve zu erstellen. + +#### Reference + +Sie können ein anderes Profil als Untergrund für das ausgewählte Profil angeben. Das Aktivieren von `Show background profile` zeigt das als Untergrund verwendete Profil an. + +!!! note + Die Untergrundsubtraktion (Schritt 6) ist von der Massenanwendung ausgeschlossen, die mit der unten beschriebenen Schaltfläche `Apply for all profiles` durchgeführt wird. + +### 7. Normalize intensity {#normalize} + +![Intensitätsnormierungs-Bereich](../assets/cap-de-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelNormarizeIntensity.png) + +`7. Normarize intensity` normiert das Profil so, dass der `Average` (Mittelwert) oder das `Maximum` (Maximum) über einen angegebenen Bereich der horizontalen Achse zu einer angegebenen Intensität wird. + +| Element | Beschreibung | +| --- | --- | +| `Average` / `Maximum` | Wählen Sie, ob der Mittelwert oder das Maximum innerhalb des Bereichs als Referenz verwendet wird. | +| `intensity between` | Legt den Zielbereich der horizontalen Achse fest. | +| `to` | Legt den Ziel-Intensitätswert nach der Normierung fest. | + +### Schaltfläche „Apply for all profiles“ {#apply-all} + +Die Schaltfläche `Apply for all profiles (without background setting)` wendet die Einstellungen der Schritte 1–7, **ausgenommen 6. Background**, auf alle Profile gleichzeitig an. + +--- + +## Achseneinstellung {#axis-setting} + +Auf der Registerkarte `Axis setting` ändern Sie die Einheit der horizontalen Achse, den Strahlungstyp (einfallender Strahl) und die Energie des einfallenden Strahls des ausgewählten Profils. + +| Element | Beschreibung | +| --- | --- | +| `Horizontal axis setting` (Horizontale Achse) | Ändert die aktuelle Einheit der horizontalen Achse (`horizontal unit`). Mit `Shift` können Sie auch die gesamte horizontale Achse verschieben. | +| `Exposure Time` (Belichtungszeit) | Legt die im CPS-Modus (`(for CPS mode)`) verwendete Belichtungszeit (`sec.`) fest. | +| `Vertical axis setting` (Vertikale Achse) | Einstellungen zur vertikalen Achse. | + +!!! note + Die Achseneinstellung hier ändert die physikalische Information, die das Profil selbst enthält (Einheit, Strahlungstyp, Energie). Anders als die rein anzeigebezogene Achsentransformation im Hauptfenster beeinflusst sie, wie die Daten selbst interpretiert werden. Da Strahlungstyp und Energie die Berechnung der Beugungslinienpositionen direkt beeinflussen, stellen Sie die korrekten Werte ein. + +--- + +## Profiloperator {#profile-operator} + +Auf der Registerkarte `Profile Operator` führen Sie die Mittelung mehrerer Profile und arithmetische Operationen zwischen Profilen durch. + +Nachdem Sie die Zielprofile für die Berechnung und die gewünschte Operation angegeben haben, drücken Sie die Schaltfläche `Calculate`; das Ergebnis wird als neues Profil hinzugefügt. + +| Modus | Beschreibung | +| --- | --- | +| `Average` | Mittelt mehrere Profile. | +| `Profile and value` | Operiert zwischen einem Profil und einem Skalarwert. | +| `Two profiles` | Führt eine arithmetische Operation (wie Addition) zwischen zwei Profilen durch. | + +Mit `Output name of the profile` können Sie den Namen des erzeugten Profils angeben (der Standardwert ist `Result #01`). + +!!! tip + Dies kann beispielsweise verwendet werden, um mehrere Messungen zu mitteln und das S/N-Verhältnis zu verbessern, oder um die Differenz zweier Profile zu bilden, um die Änderung zwischen ihnen zu extrahieren. diff --git a/docs/src/de/5-equation-of-states.md b/docs/src/de/5-equation-of-states.md new file mode 100644 index 0000000..12e447a --- /dev/null +++ b/docs/src/de/5-equation-of-states.md @@ -0,0 +1,691 @@ + +# Zustandsgleichungen + +Wenn Sie in der Symbolleiste des Hauptfensters auf das Symbol `Equation of States` klicken, öffnet sich das unten gezeigte Fenster. Dieses Werkzeug berechnet den Druck aus der Zustandsgleichung (EOS, Equation of State) eines Standardmaterials. + +![Vollständiges Fenster der Zustandsgleichungen](../assets/cap-de-auto/FormEOS.png) + +Bei Hochdruckexperimenten wird zusammen mit der Probe ein Standardmaterial (Druckmarker) eingebracht, das als Druckreferenz dient. Der Druck wird dann aus der gemessenen Gitterkonstante (Volumen) des Markers und seiner bekannten Zustandsgleichung abgeleitet. Dieses Werkzeug führt diese Berechnung durch. + +## Verwendung + +1. Wählen Sie mit den Kontrollkästchen am oberen Rand des Fensters das oder die Standardmaterialien aus, für die Sie den Druck bestimmen möchten. +2. Für jedes ausgewählte Material wird das berechnete Ergebnis (Druck) im unteren Teil des Fensters angezeigt. +3. Sie können den Druck berechnen, indem Sie die Gitterkonstanten (`a`, `a0`) oder das Volumen (`V`, `V0`) direkt eingeben. +4. Wenn Sie eine Beugungslinie im Hauptfenster ziehen, wird ihr Wert sofort in die EOS-Berechnung übernommen. + +!!! note "Bezug zur Kristallliste" + Die Standardmaterialien entsprechen den Kristallen, die in der Kristallliste als rosa Zeilen angezeigt werden. Standardmäßig werden etwa 10 Materialien bereitgestellt: Gold (Au), Platin (Pt), NaCl-B1, NaCl-B2, Periklas (MgO), Korund (Al2O3), Argon (Ar), Rhenium (Re), Molybdän (Mo), Blei (Pb) und weitere. + +## Unterstützte Standardmaterialien + +Die Standardmaterialien, die mit den Kontrollkästchen am oberen Rand des Fensters ausgewählt werden können, sind nachfolgend aufgeführt. Jedes Material stellt mehrere Zustandsgleichungen verschiedener Forscher (Quellen) bereit, und die Ergebnisse jedes ausgewählten Eintrags werden einzeln angezeigt. + +| Standardmaterial | Beschreibung | +| --- | --- | +| `Au (Gold)` | Gold | +| `Pt (Platinum)` | Platin | +| `NaCl (B1)` | Natriumchlorid (B1-Struktur, Steinsalztyp) | +| `NaCl (B2)` | Natriumchlorid (B2-Struktur, CsCl-Typ) | +| `MgO (Periclase)` | Magnesiumoxid (Periklas) | +| `Al2O3 (Corundum)` | Aluminiumoxid (Korund) | +| `Ar` | Argon | +| `Re` | Rhenium | +| `Mo` | Molybdän | +| `Pb` | Blei | +| `hBN` | Hexagonales Bornitrid | + +## Eingabeparameter + +In der `groupBox` jedes Materials können Sie die folgenden Werte eingeben oder ablesen. + +| Element | Beschreibung | +| --- | --- | +| `a` / `V` | Gemessene Gitterkonstante oder Volumen. Wird automatisch aktualisiert, wenn Sie eine Beugungslinie im Hauptfenster ziehen. | +| `a0` / `V0` | Gitterkonstante oder Volumen unter Umgebungsbedingungen (Referenzbedingungen). | +| `Temperature` | Probentemperatur. Wird von Zustandsgleichungen verwendet, die den thermischen Druck einbeziehen (Hochtemperatur-EOS). | +| `T0` | Referenztemperatur. Wird zusammen mit `Temperature` verwendet, um die Korrektur des thermischen Drucks anzuwenden. | + +!!! tip "Temperaturabhängige Zustandsgleichungen" + Einige Quellen unterstützen Hochtemperatur-Zustandsgleichungen, die den thermischen Druck einbeziehen. Indem Sie `Temperature` und `T0` passend zu Ihren Versuchsbedingungen eingeben, erhalten Sie einen Druck, der die Temperaturkorrektur enthält. Formulierungen auf Basis des Mie-Grüneisen(-Debye)-Modells, etwa die Vinet/BM-Formen von `Sakai+(11)`, fallen in diese Kategorie. + +## Quellen je Material + +In der `groupBox` jedes Materials sind mehrere Zustandsgleichungen aus verschiedenen Quellen aufgeführt, und der von jeder Formel berechnete Druck wird gleichzeitig angezeigt. Sie können sie vergleichen und die Quelle wählen, die am besten zu Ihrer Studie oder Ihren Messbedingungen passt. Nachfolgend werden repräsentative Beispiele gezeigt. + +### Gold + +![Liste der Zustandsgleichungs-Quellen für Gold](../assets/cap-de-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxGold.png) + +Für Gold (`Au (Gold)`) stehen Zustandsgleichungen wie `Yokoo (09)`, `Matsui (09)`, `Holmes (89)`, `Jamieson (82)` und `Fratanduono (21)` zur Verfügung. + +### NaCl (B1-Struktur) + +![Liste der Zustandsgleichungs-Quellen für NaCl-B1](../assets/cap-de-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxNaClB1.png) + +Für `NaCl (B1)` stehen Zustandsgleichungen wie `Brown (99)`, `Sakai+` und `Matsui (12)` zur Verfügung. + +### Periklas (MgO) + +![Liste der Zustandsgleichungs-Quellen für Periklas MgO](../assets/cap-de-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxPericlase.png) + +Für `MgO (Periclase)` stehen Zustandsgleichungen wie `Tange (09) BM`, `Tange (09) Vinet`, `Aizawa (06)`, `Dewaele (00)` und `Jackson (98)` zur Verfügung. + +!!! note "Weitere Materialien" + Platin (`Pt (Platinum)`: `Fratanduono (21)`, `Holmes (89)` usw.), `NaCl (B2)` (`Sakai (02)`, `Ueda+(08)` usw.), Korund (`Al2O3 (Corundum)`: `Sata (02)` usw.), `Ar` (`Dubrovinsky (98)`, `Ross et al. (86)`, `Jephcoat (98)` usw.), `Re` (`Zha et al. (04)` usw.), `Mo` (`Zhao+(00)`, `Huang+(16) MGD` usw.) und `Pb` (`Strässle+(14)` usw.) bieten ebenfalls eine Auswahl mehrerer Quellen. + +## Theorie der Zustandsgleichungen + +Die Zustandsgleichung \( P = P(V, T) \) drückt den Zusammenhang zwischen Druck, Volumen und Temperatur einer Substanz aus; die Aufgabe dieses Werkzeugs besteht darin, aus dem gemessenen Volumen \( V \) den Druck \( P \) zu ermitteln. Der Druck wird als Summe eines **isothermen Kompressionsterms** \( P_\text{st}(V) \) bei der Referenztemperatur und eines **thermischen Druckterms** \( \Delta P_\text{th} \) aufgrund der Temperaturdifferenz berechnet. + +$$P(V, T) = P_\text{st}(V) + \Delta P_\text{th}(V, T)$$ + +Die folgenden allgemeinen Formeln bilden den gemeinsamen Rahmen, den dieses Formular zur Berechnung des Drucks jedes Standardmaterials verwendet; jede Quelle setzt entweder veröffentlichte Parameter in diesen Rahmen ein oder verwendet eine quellenspezifische Gleichung (Einzelheiten siehe [Formeln nach Quelle](#per-source) weiter unten). Zur EOS-Registerkarte pro Kristall im Steuerelement der Kristallinformation siehe [Kristallparameter](3-crystal-parameter.md). + +### Symbole + +| Symbol | Bedeutung | +| --- | --- | +| \( V_0,\ V \) | Elementarzellenvolumen im Referenz- / Messzustand | +| \( K_0 \) | isothermer Kompressionsmodul bei Referenztemperatur und -volumen | +| \( K_0' \) | Druckableitung von \( K_0 \) | +| \( K_0'' \) | zweite Druckableitung von \( K_0 \) (in BM4 verwendet) | +| \( T_0,\ T \) | Referenz- / Messtemperatur | +| \( \gamma_0 \) | Grüneisen-Parameter beim Referenzvolumen | +| \( \theta_0 \) | Debye-Temperatur beim Referenzvolumen | +| \( q \) | Volumenabhängigkeit des Grüneisen-Parameters | +| \( n \) | Atome pro Formeleinheit | +| \( R \) | Gaskonstante | + +### Isothermer Kompressionsterm \( P_\text{st}(V) \) + +Das Kompressionsverhältnis sei \( x = V_0/V \). + +**Birch-Murnaghan dritter Ordnung (BM3, Standard)** + +$$P_\text{st} = \tfrac{3}{2}K_0\left(x^{7/3} - x^{5/3}\right)\left[1 + \tfrac{3}{4}(K_0' - 4)\left(x^{2/3} - 1\right)\right]$$ + +**Vinet**: mit \( y = (V/V_0)^{1/3} \), + +$$P_\text{st} = 3K_0\,\frac{1-y}{y^2}\,\exp\!\left[\tfrac{3}{2}(K_0' - 1)(1 - y)\right]$$ + +Die Birch-Murnaghan-Gleichung vierter Ordnung (**BM4**, mit zusätzlichen Termen höherer Ordnung, die \( K_0'' \) einbeziehen), die **AP2**- und die **Keane**-Gleichung stehen ebenfalls zur Verfügung. + +### Thermischer Druckterm \( \Delta P_\text{th}(V, T) \) + +**Mie-Grüneisen-Debye-Modell (Standard)**: mit dem Molvolumen \( V_m \) (Referenz \( V_{m0} \)) lauten der Grüneisen-Parameter und die Debye-Temperatur + +$$\gamma = \gamma_0\left(\frac{V_m}{V_{m0}}\right)^{q},\qquad \theta = \theta_0\exp\!\left[\frac{\gamma_0 - \gamma}{q}\right]$$ + +und der thermische Druck ist + +$$\Delta P_\text{th} = \frac{\gamma}{V_m}\Bigl[E_\text{th}(T,\theta) - E_\text{th}(T_0,\theta)\Bigr]$$ + +wobei \( E_\text{th} \) die innere Debye-Energie ist + +$$E_\text{th}(T,\theta) = 9nRT\left(\frac{T}{\theta}\right)^3\int_0^{\theta/T}\frac{t^3}{e^t - 1}\,dt.$$ + +**T-dependence K0&V0 model**: Kompressionsmodul und Referenzvolumen werden als Funktionen der Temperatur behandelt, mit \( K_{T0} = K_0 + (\partial K/\partial T)(T - T_0) \) und einem temperaturkorrigierten Referenzvolumen \( V_0(T) \), das durch Integration der thermischen Ausdehnung \( \alpha(T) = A\times10^{-5} + B\times10^{-9}\,T + C/T^2 \) gewonnen wird; diese werden dann in die obigen isothermen Gleichungen eingesetzt. + +Die konkreten Parameterwerte und der Hintergrund der veröffentlichten EOS jedes Materials sind auch auf der Erläuterungsseite des Autors zusammengefasst. + +- [Anmerkungen zu Zustandsgleichungen (EOS)](https://yseto.net/misc/misc-4/misc-4-1) + +## Formeln nach Quelle {#per-source} + +Für jedes Standardmaterial wird der Druck je Quelle auf eine von drei Arten berechnet: + +1. **Allgemeine Formel + veröffentlichte Parameter**: Kombination des isothermen BM3 / BM4 / Vinet mit dem thermischen Druck nach Mie-Grüneisen-Debye, unter Einsetzen der veröffentlichten Werte der Quelle. +2. **Quellenspezifische geschlossene Form**: eine für diese Quelle spezifische Formel (angegeben, wo sie gilt). +3. **Interpolation einer veröffentlichten P-V-T-Tabelle**: keine analytische Gleichung, sondern eine zweistufige kubische Spline-Interpolation (entlang der Kompression, dann der Temperatur) der tabellierten Druck-Volumen-Temperatur-Daten der Quelle. + +Die Quellen, die FormEOS für jedes Material anzeigt, sind nachfolgend aufgeführt (Parameter sind die in der Implementierung fest hinterlegten veröffentlichten Werte; K0 in GPa, Temperatur in K, Volumenverhältnis V/V0). Zu den Formen von BM3/BM4/Vinet/Mie-Grüneisen-Debye siehe den vorherigen Abschnitt. + +### Gold (Au) + +| Quelle | Modell | Hauptparameter | +| --- | --- | --- | +| Jamieson82 | Spline einer P-V-T-Tabelle | Kompression x=1−V/V0, T=200–1500 K | +| Anderson89 | BM3 + linearer thermischer Term | K0=166.65, K0'=5.4823, ∂K/∂T=−0.0115 | +| Sim02 | BM3 + Mie-Grüneisen-Debye | K0=167, K0'=5.0; θ0=170, γ0=2.97, q=1.0, n=1 | +| Tsuchiya03 | Spline einer P-V-T-Tabelle | T=300–2500 K | +| Yokoo09 | Spline einer P-V-T-Tabelle | T=0–3000 K | +| Fratanduono21 | Vinet (isotherm) | K0=170.09, K0'=5.880 | + +Thermischer Term von Anderson89: $\Delta P_\text{th} = \left[0.00714 + (\partial K/\partial T)\ln(V_0/V)\right](T-300)$. + +### Platin (Pt) + +| Quelle | Modell | Hauptparameter | +| --- | --- | --- | +| Jamieson82 | Spline einer P-V-T-Tabelle | T=200–1500 K | +| Holmes89 | Vinet (isotherm) + linearer thermischer Term | K0=266, K0'=5.81, αT=0.261 | +| Matsui09 | Vinet + Mie-Grüneisen-Debye + elektronischer Term Pel | K0=273, K0'=5.20; θ0=230, γ0=2.70, q=1.10 | +| Yokoo09 | Spline einer P-V-T-Tabelle | T=0–3000 K | +| Fratanduono21 | Vinet (isotherm) | K0=259.7, K0'=5.839 | + +Thermischer Term von Holmes89: $\Delta P_\text{th} = \alpha_T K_0 (T-300)/10000$. Der elektronische Druck $P_\text{el}$ von Matsui09 ist ein kubisches Polynom in der Temperatur (~0,04 GPa bei der Referenz von 300 K). + +### Argon (Ar) + +| Quelle | Modell | Hauptparameter | +| --- | --- | --- | +| Ross86 | Spline einer P-V-Tabelle (273-K-Isotherme) | Molvolumen [cm³/mol] interpoliert | +| Jephcoat98 | BM3 + Mie-Grüneisen-Debye | K0=3.03, K0'=7.24; θ0=93.3, γ0=0.5, T0=4 K | + +Jephcoat98 macht γ linear im Volumen: $\gamma = \gamma_0 + \gamma_1 (V/V_0)$ (γ1=2.20, θ fest bei θ0). + +### Magnesiumoxid (MgO) + +| Quelle | Modell | Hauptparameter | +| --- | --- | --- | +| Jackson98 | BM3 + Mie-Grüneisen-Debye | K0=162.5, K0'=4.13; θ0=673, γ0=1.41, q=1.3, n=2 | +| Dewaele00 | BM3 + Mie-Grüneisen-Debye | K0=161, K0'=3.94; θ0=800, γ0=1.45, q=0.8, n=2 | +| Aizawa06 | BM3 + Mie-Grüneisen-Debye | K0=160, K0'=4.15; θ0=773, γ0=1.41, q=0.7, n=2 | +| Tange09 Vinet | Vinet + Tange thermisch | K0=160.63, K0'=4.367; θ0=761, γ0=1.442, a=0.138, b=5.4 | +| Tange09 BM | BM3 + Tange thermisch | K0=160.64, K0'=4.221; θ0=761, γ0=1.431, a=0.29, b=3.5 | + +Der thermische Tange-Term verwendet eine Volumenabhängigkeit $\gamma=\gamma_0\left[1+a\left((V/V_0)^{b}-1\right)\right]$ und nähert die innere Debye-Energie durch ein Polynom in θ/T an. + +### Natriumchlorid NaCl (B2-Struktur) + +| Quelle | Modell | Hauptparameter | +| --- | --- | --- | +| Sata02 (Pt-Skala) | geschlossene Decker/Sata-Form | Pr=31.14, Kr=143.5, V0=27.17 ų | +| Sata02 (MgO-Skala) | geschlossene Decker/Sata-Form | Pr=32.15, Kr=141.0, V0=27.17 ų | +| Ueda08 | Vinet + linearer thermischer Term | K0=28.45, K0'=5.16; thermisch 0.00468(T−300) | +| Sakai11 BM | BM3 (isotherm) | K0=47.00, K0'=4.10, V0=37.73 ų | +| Sakai11 Vinet | Vinet (isotherm) | K0=40.40, K0'=5.04, V0=37.73 ų | + +Sata-Form: $P = P_r (V/V_0)^{-2/3}\exp\!\left[-(3K_r/P_r-2)\left((V/V_0)^{1/3}-1\right)\right]$. + +### Natriumchlorid NaCl (B1-Struktur) + +| Quelle | Modell | Hauptparameter | +| --- | --- | --- | +| Brown99 | Spline einer P-V-T-Tabelle | T=300–1200 K | +| Matsui12 | BM4 + Mie-Grüneisen-Debye | K0=23.7, K0'=5.14, K0''=−0.392; θ0=279, γ0=1.56, q=0.96, n=2 | +| Skelton84 | Spline einer P-V-T-Tabelle (lineare Dehnung 1−a/a0) | T=0–298 K | + +### Korund Al2O3 + +| Quelle | Modell | Hauptparameter | +| --- | --- | --- | +| Dubrovinsky98 | BM3 (K0, V0 temperaturkorrigiert) | K0=258, K0'=4.88, ∂K/∂T=−0.020; thermische Ausdehnung a=2.6e−5, b=1.81e−9, c=−0.67 | + +BM3 wird mit $K_T=258+(\partial K/\partial T)(T-300)$ und dem thermisch ausgedehnten $V_0(T)=V_0\exp\!\left[a(T-T_0)+\tfrac{b}{2}(T^2-T_0^2)-c(1/T-1/T_0)\right]$ ausgewertet. + +### Rhenium (Re) + +| Quelle | Modell | Hauptparameter | +| --- | --- | --- | +| Zha04 | Spline einer P-V-T-Tabelle | x=1−V/V0=0–0.20, T=300–3000 K | +| Anz | Vinet (isotherm) | K0=352.6, K0'=4.56, V0=29.467 ų | +| Sakai | Vinet (isotherm) | K0=358, K0'=4.8, V0=29.47 ų | +| Dub | BM4 (isotherm) | K0=342, K0'=6.15, K0''=−0.029, V0=29.46 ų | + +### Molybdän (Mo) + +| Quelle | Modell | Hauptparameter | +| --- | --- | --- | +| Huang16 | BM3 + Mie-Grüneisen-Debye | K0=255, K0'=4.25; θ0=470, γ0=2.01, q=0.6, n=1, z=2 | +| Zhao00 | BM4 + Korrektur der thermischen Ausdehnung (T-dependence) | K0=268, K0'=3.81, K0''=−0.0141, ∂K/∂T=−0.0213; thermische Ausdehnung A=1.31e−5, B=11.2e−9 | + +Zhao00 wertet BM4 mit $K_{T0}=K_0+(\partial K/\partial T)(T-T_0)$ und einem thermisch korrigierten $V_0(T)$ aus. + +### Blei (Pb) + +| Quelle | Modell | Hauptparameter | +| --- | --- | --- | +| Strassle14 | Vinet (K0, K0', a0 temperaturinterpoliert) | B(T), B'(T), a0(T) linear interpoliert aus Messtabellen (B/B' über 0–300 K, a0 über 0–310 K) | + +## Verwandte Seiten + +- Zum Registrieren von Kristallen und zur Anzeige der Kristallliste siehe verwandte Seiten wie [Profilinformationen](4-profile-parameter.md). + + + +## Für die Spline-Interpolation verwendete P–V–T-Tabellen {#pvt-tables} + +Unter den in [Formeln nach Quelle](#per-source) aufgeführten Quellen besitzen einige keine geschlossene Gleichung und ermitteln den Druck stattdessen durch **Spline-Interpolation einer veröffentlichten P–V–T-Tabelle**. Diese Tabellen sind nicht in der externen Erläuterungsseite ([yseto.net](https://yseto.net/misc/misc-4/misc-4-1)) enthalten, daher werden die von der Implementierung verwendeten Rohdaten nachfolgend wortgetreu wiedergegeben (Quelle: `EOS.cs` / `FormEOS.cs`). + +**Interpolationsverfahren**: Für jede Temperaturspalte wird ein kubischer Spline entlang der Kompression \( x \) erstellt (meist \( x = 1 - V/V_0 \); für Skelton die lineare Dehnung \( x = 1 - a/a_0 \)) und am Ziel-\( x \) ausgewertet; die resultierenden Drücke werden dann entlang der Temperatur \( T \) kubisch-spline auf die Zieltemperatur interpoliert (zweistufiger Spline). Leere Zellen kennzeichnen Werte, die in den Quelldaten fehlen (nicht in der Interpolation verwendet). Drücke sind in GPa, sofern nicht anders angegeben. + + +??? note "Gold (Au) — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -2.28 | -1.52 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.11 | 3.88 | 4.66 | 5.43 | 6.2 | 6.98 | 7.75 | + | -0.005 | -1.51 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.1 | 3.88 | 4.65 | 5.42 | 6.2 | 6.97 | 7.75 | 8.52 | + | 0 | -0.7 | 0.05 | 0.82 | 1.59 | 2.36 | 3.13 | 3.9 | 4.68 | 5.45 | 6.23 | 7 | 7.77 | 8.55 | 9.32 | + | 0.005 | 0.13 | 0.89 | 1.65 | 2.42 | 3.19 | 3.96 | 4.74 | 5.51 | 6.28 | 7.06 | 7.83 | 8.61 | 9.38 | 10.16 | + | 0.01 | 1 | 1.75 | 2.52 | 3.29 | 4.06 | 4.83 | 5.6 | 6.38 | 7.15 | 7.92 | 8.7 | 9.47 | 10.25 | 11.02 | + | 0.015 | 1.9 | 2.65 | 3.42 | 4.19 | 4.96 | 5.73 | 6.5 | 7.27 | 8.05 | 8.82 | 9.6 | 10.37 | 11.14 | 11.92 | + | 0.02 | 2.83 | 3.59 | 4.35 | 5.12 | 5.89 | 6.66 | 7.44 | 8.21 | 8.98 | 9.76 | 10.53 | 11.3 | 12.08 | 12.85 | + | 0.025 | 3.8 | 4.56 | 5.32 | 6.09 | 6.86 | 7.63 | 8.4 | 9.18 | 9.95 | 10.72 | 11.5 | 12.27 | 13.05 | 13.82 | + | 0.03 | 4.81 | 5.56 | 6.33 | 7.09 | 7.86 | 8.64 | 9.41 | 10.18 | 10.96 | 11.73 | 12.5 | 13.28 | 14.05 | 14.83 | + | 0.035 | 5.85 | 6.61 | 7.37 | 8.14 | 8.91 | 9.68 | 10.45 | 11.22 | 12 | 12.77 | 13.54 | 14.32 | 15.09 | 15.87 | + | 0.04 | 6.94 | 7.69 | 8.45 | 9.22 | 9.99 | 10.76 | 11.53 | 12.3 | 13.08 | 13.85 | 14.62 | 15.4 | 16.17 | 16.95 | + | 0.045 | 8.06 | 8.81 | 9.57 | 10.34 | 11.11 | 11.88 | 12.65 | 13.42 | 14.2 | 14.97 | 15.74 | 16.52 | 17.29 | 18.07 | + | 0.05 | 9.22 | 9.97 | 10.73 | 11.5 | 12.27 | 13.04 | 13.81 | 14.58 | 15.36 | 16.13 | 16.9 | 17.68 | 18.45 | 19.23 | + | 0.055 | 10.42 | 11.17 | 11.93 | 12.7 | 13.47 | 14.24 | 15.01 | 15.78 | 16.56 | 17.33 | 18.1 | 18.88 | 19.65 | 20.43 | + | 0.06 | 11.66 | 12.41 | 13.17 | 13.94 | 14.71 | 15.48 | 16.25 | 17.02 | 17.8 | 18.57 | 19.34 | 20.12 | 20.89 | 21.67 | + | 0.065 | 12.95 | 13.7 | 14.46 | 15.22 | 15.99 | 16.76 | 17.54 | 18.31 | 19.08 | 19.86 | 20.63 | 21.4 | 22.18 | 22.95 | + | 0.07 | 14.28 | 15.03 | 15.79 | 16.55 | 17.32 | 18.09 | 18.86 | 19.64 | 20.41 | 21.18 | 21.96 | 22.73 | 23.5 | 24.28 | + | 0.075 | 15.65 | 16.4 | 17.16 | 17.93 | 18.69 | 19.47 | 20.24 | 21.01 | 21.78 | 22.56 | 23.33 | 24.1 | 24.88 | 25.65 | + | 0.08 | 17.07 | 17.82 | 18.58 | 19.34 | 20.11 | 20.88 | 21.66 | 22.43 | 23.2 | 23.97 | 24.75 | 25.52 | 26.29 | 27.07 | + | 0.085 | 18.54 | 19.28 | 20.04 | 20.81 | 21.58 | 22.35 | 23.12 | 23.89 | 24.66 | 25.44 | 26.21 | 26.98 | 27.76 | 28.53 | + | 0.09 | 20.05 | 20.8 | 21.56 | 22.32 | 23.09 | 23.86 | 24.63 | 25.4 | 26.17 | 26.95 | 27.72 | 28.5 | 29.27 | 30.04 | + | 0.095 | 21.61 | 22.36 | 23.11 | 23.88 | 24.65 | 25.42 | 26.19 | 26.96 | 27.73 | 28.51 | 29.28 | 30.05 | 30.83 | 31.6 | + | 0.1 | 23.22 | 23.96 | 24.72 | 25.49 | 26.25 | 27.02 | 27.8 | 28.57 | 29.34 | 30.11 | 30.89 | 31.66 | 32.43 | 33.21 | + | 0.105 | 24.88 | 25.62 | 26.38 | 27.14 | 27.91 | 28.68 | 29.45 | 30.22 | 31 | 31.77 | 32.54 | 33.32 | 34.09 | 34.86 | + | 0.11 | 26.59 | 27.33 | 28.09 | 28.85 | 29.62 | 30.39 | 31.16 | 31.93 | 32.7 | 33.47 | 34.25 | 35.02 | 35.79 | 36.57 | + | 0.115 | 28.35 | 29.09 | 29.84 | 30.61 | 31.37 | 32.14 | 32.91 | 33.69 | 34.46 | 35.23 | 36 | 36.78 | 37.55 | 38.32 | + | 0.12 | 30.18 | 30.92 | 31.67 | 32.43 | 33.2 | 33.97 | 34.74 | 35.51 | 36.28 | 37.06 | 37.83 | 38.6 | 39.38 | 40.15 | + | 0.125 | 32.01 | 32.74 | 33.5 | 34.26 | 35.02 | 35.79 | 36.56 | 37.34 | 38.11 | 38.88 | 39.65 | 40.43 | 41.2 | 41.97 | + | 0.13 | 33.89 | 34.62 | 35.37 | 36.14 | 36.9 | 37.67 | 38.44 | 39.21 | 39.99 | 40.76 | 41.53 | 42.3 | 43.08 | 43.85 | + | 0.135 | 35.82 | 36.56 | 37.31 | 38.07 | 38.84 | 39.61 | 40.38 | 41.15 | 41.92 | 42.69 | 43.46 | 44.24 | 45.01 | 45.78 | + | 0.14 | 37.82 | 38.55 | 39.3 | 40.06 | 40.83 | 41.6 | 42.37 | 43.14 | 43.91 | 44.68 | 45.45 | 46.23 | 47 | 47.77 | + | 0.145 | 39.87 | 40.6 | 41.35 | 42.11 | 42.88 | 43.65 | 44.42 | 45.19 | 45.96 | 46.73 | 47.5 | 48.28 | 49.05 | 49.82 | + | 0.15 | 41.98 | 42.71 | 43.46 | 44.22 | 44.99 | 45.76 | 46.53 | 47.3 | 48.07 | 48.84 | 49.61 | 50.39 | 51.16 | 51.93 | + | 0.155 | 44.16 | 44.89 | 45.64 | 46.4 | 47.16 | 47.93 | 48.7 | 49.47 | 50.24 | 51.01 | 51.79 | 52.56 | 53.33 | 54.11 | + | 0.16 | 46.4 | 47.13 | 47.88 | 48.63 | 49.4 | 50.17 | 50.94 | 51.71 | 52.48 | 53.25 | 54.02 | 54.8 | 55.57 | 56.34 | + | 0.165 | 48.71 | 49.43 | 50.18 | 50.94 | 51.7 | 52.47 | 53.24 | 54.01 | 54.78 | 55.55 | 56.33 | 57.1 | 57.87 | 58.64 | + | 0.17 | 51.08 | 51.8 | 52.55 | 53.31 | 54.07 | 54.84 | 55.61 | 56.38 | 57.15 | 57.92 | 58.7 | 59.47 | 60.24 | 61.02 | + | 0.175 | 53.53 | 54.25 | 54.99 | 55.75 | 56.52 | 57.28 | 58.05 | 58.82 | 59.59 | 60.36 | 61.14 | 61.91 | 62.68 | 63.46 | + | 0.18 | 56.04 | 56.76 | 57.51 | 58.27 | 59.03 | 59.8 | 60.56 | 61.33 | 62.11 | 62.88 | 63.65 | 64.42 | 65.19 | 65.97 | + | 0.185 | 58.64 | 59.35 | 60.1 | 60.85 | 61.62 | 62.38 | 63.15 | 63.92 | 64.69 | 65.46 | 66.24 | 67.01 | 67.78 | 68.55 | + | 0.19 | 61.3 | 62.02 | 62.76 | 63.52 | 64.28 | 65.05 | 65.82 | 66.59 | 67.36 | 68.13 | 68.9 | 69.67 | 70.44 | 71.22 | + | 0.195 | 64.05 | 64.76 | 65.51 | 66.26 | 67.02 | 67.79 | 68.56 | 69.33 | 70.1 | 70.87 | 71.64 | 72.41 | 73.19 | 73.96 | + | 0.2 | 66.88 | 67.59 | 68.33 | 69.09 | 69.85 | 70.61 | 71.38 | 72.15 | 72.92 | 73.69 | 74.46 | 75.24 | 76.01 | 76.78 | + | 0.205 | 69.79 | 70.5 | 71.24 | 71.99 | 72.76 | 73.52 | 74.29 | 75.06 | 75.83 | 76.6 | 77.37 | 78.14 | 78.92 | 79.69 | + | 0.21 | 72.79 | 73.49 | 74.23 | 74.99 | 75.75 | 76.51 | 77.28 | 78.05 | 78.82 | 79.59 | 80.36 | 81.14 | 81.91 | 82.68 | + | 0.215 | 75.87 | 76.58 | 77.32 | 78.07 | 78.83 | 79.6 | 80.36 | 81.13 | 81.9 | 82.67 | 83.44 | 84.22 | 84.99 | 85.76 | + | 0.22 | 79.05 | 79.76 | 80.49 | 81.25 | 82.01 | 82.77 | 83.54 | 84.3 | 85.07 | 85.85 | 86.62 | 87.39 | 88.16 | 88.93 | + | 0.225 | 82.32 | 83.03 | 83.76 | 84.51 | 85.27 | 86.04 | 86.8 | 87.57 | 88.34 | 89.11 | 89.88 | 90.66 | 91.43 | 92.2 | + + +??? note "Gold (Au) — Tsuchiya (2003)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | + |---|---|---|---|---|---|---| + | 0 | 0 | 1.52 | 5.35 | 9.19 | 13.04 | 16.88 | + | 0.02 | 3.55 | 5.04 | 8.78 | 12.54 | 16.29 | 20.05 | + | 0.04 | 7.68 | 9.13 | 12.79 | 16.45 | 20.12 | 23.79 | + | 0.06 | 12.42 | 13.83 | 17.4 | 20.98 | 24.56 | 28.14 | + | 0.08 | 17.86 | 19.23 | 22.71 | 26.2 | 29.7 | 33.19 | + | 0.1 | 24.12 | 25.46 | 28.85 | 32.25 | 35.66 | 39.07 | + | 0.12 | 31.3 | 32.6 | 35.9 | 39.22 | 42.54 | 45.86 | + | 0.14 | 39.52 | 40.78 | 43.99 | 47.22 | 50.45 | 53.68 | + | 0.16 | 48.94 | 50.17 | 53.29 | 56.43 | 59.58 | 62.72 | + | 0.18 | 59.76 | 60.95 | 63.98 | 67.03 | 70.09 | 73.15 | + | 0.2 | 72.11 | 73.26 | 76.21 | 79.18 | 82.14 | 85.11 | + | 0.22 | 86.36 | 87.48 | 90.34 | 93.22 | 96.1 | 98.98 | + | 0.24 | 102.65 | 103.73 | 106.5 | 109.29 | 112.08 | 114.88 | + | 0.26 | 121.38 | 122.42 | 125.1 | 127.8 | 130.51 | 133.21 | + | 0.28 | 142.98 | 143.99 | 146.58 | 149.19 | 151.81 | 154.43 | + | 0.3 | 167.77 | 168.74 | 171.24 | 173.77 | 176.3 | 178.83 | + | 0.32 | 196.48 | 197.41 | 199.83 | 202.26 | 204.7 | 207.15 | + | 0.34 | 229.56 | 230.45 | 232.78 | 235.13 | 237.49 | 239.84 | + + +??? note "Gold (Au) — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.73 | 0 | 1.42 | 4.99 | 8.58 | 12.18 | | | + | 0.02 | 1.92 | 3.59 | 4.98 | 8.49 | 12.02 | 15.56 | | | + | 0.04 | 6.08 | 7.7 | 9.07 | 12.53 | 16 | 19.48 | 22.99 | | + | 0.06 | 10.83 | 12.41 | 13.76 | 17.16 | 20.59 | 24.02 | 27.47 | | + | 0.08 | 16.26 | 17.8 | 19.13 | 22.49 | 25.87 | 29.26 | 32.67 | 36.1 | + | 0.1 | 22.46 | 23.96 | 25.27 | 28.59 | 31.93 | 35.29 | 38.66 | 42.06 | + | 0.12 | 29.55 | 31.01 | 32.3 | 35.59 | 38.91 | 42.23 | 45.58 | 48.94 | + | 0.14 | 37.65 | 39.07 | 40.36 | 43.62 | 46.91 | 50.21 | 53.53 | 56.87 | + | 0.16 | 46.93 | 48.31 | 49.59 | 52.83 | 56.1 | 59.39 | 62.69 | 66.01 | + | 0.18 | 57.55 | 58.9 | 60.17 | 63.4 | 66.66 | 69.93 | 73.22 | 76.53 | + | 0.2 | 69.73 | 71.05 | 72.31 | 75.54 | 78.79 | 82.06 | 85.34 | 88.65 | + | 0.22 | 83.71 | 85.01 | 86.27 | 89.49 | 92.74 | 96.01 | 99.3 | 102.61 | + | 0.24 | 99.8 | 101.07 | 102.33 | 105.56 | 108.82 | 112.1 | 115.39 | 118.71 | + | 0.26 | 118.34 | 119.58 | 120.84 | 124.08 | 127.36 | 130.65 | 133.96 | 137.3 | + | 0.28 | 139.75 | 140.96 | 142.23 | 145.49 | 148.78 | 152.1 | 155.43 | 158.79 | + | 0.3 | 164.52 | 165.71 | 166.98 | 170.26 | 173.59 | 176.93 | 180.3 | 183.68 | + | 0.32 | 193.25 | 194.42 | 195.7 | 199.01 | 202.37 | 205.75 | 209.16 | 212.58 | + | 0.34 | 226.67 | 227.82 | 229.1 | 232.46 | 235.86 | 239.29 | 242.74 | 246.2 | + | 0.36 | 265.66 | 266.78 | 268.08 | 271.48 | 274.93 | 278.41 | 281.91 | 285.44 | + | 0.38 | 311.29 | 312.39 | 313.7 | 317.15 | 320.66 | 324.2 | 327.77 | 331.35 | + | 0.4 | 364.87 | 365.95 | 367.27 | 370.78 | 374.37 | 377.98 | 381.61 | 385.26 | + + +??? note "Platinum (Pt) — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -3.2 | -2.56 | -1.92 | -1.26 | -0.61 | 0.04 | 0.7 | 1.36 | 2.01 | 2.67 | 3.33 | 3.98 | 4.64 | 5.3 | + | -0.005 | -1.92 | -1.28 | -0.63 | 0.02 | 0.67 | 1.33 | 1.98 | 2.64 | 3.3 | 3.95 | 4.61 | 5.27 | 5.92 | 6.58 | + | 0 | -0.59 | 0.05 | 0.69 | 1.34 | 2 | 2.65 | 3.31 | 3.96 | 4.62 | 5.28 | 5.93 | 6.59 | 7.25 | 7.91 | + | 0.005 | 0.78 | 1.41 | 2.06 | 2.71 | 3.37 | 4.02 | 4.68 | 5.33 | 5.99 | 6.65 | 7.3 | 7.96 | 8.62 | 9.27 | + | 0.01 | 2.19 | 2.83 | 3.47 | 4.12 | 4.78 | 5.43 | 6.09 | 6.74 | 7.4 | 8.06 | 8.72 | 9.37 | 10.03 | 10.69 | + | 0.015 | 3.65 | 4.29 | 4.93 | 5.58 | 6.24 | 6.89 | 7.55 | 8.2 | 8.86 | 9.52 | 10.17 | 10.83 | 11.49 | 12.15 | + | 0.02 | 5.16 | 5.79 | 6.44 | 7.09 | 7.74 | 8.4 | 9.05 | 9.71 | 10.36 | 11.02 | 11.68 | 12.34 | 12.99 | 13.65 | + | 0.025 | 6.71 | 7.35 | 7.99 | 8.64 | 9.3 | 9.95 | 10.61 | 11.26 | 11.92 | 12.58 | 13.23 | 13.89 | 14.55 | 15.2 | + | 0.03 | 8.32 | 8.95 | 9.6 | 10.25 | 10.9 | 11.55 | 12.21 | 12.87 | 13.52 | 14.18 | 14.84 | 15.49 | 16.15 | 16.81 | + | 0.035 | 9.97 | 10.61 | 11.25 | 11.9 | 12.56 | 13.21 | 13.87 | 14.52 | 15.18 | 15.83 | 16.49 | 17.15 | 17.81 | 18.46 | + | 0.04 | 11.68 | 12.32 | 12.96 | 13.61 | 14.26 | 14.92 | 15.57 | 16.23 | 16.89 | 17.54 | 18.2 | 18.86 | 19.51 | 20.17 | + | 0.045 | 13.45 | 14.08 | 14.73 | 15.38 | 16.03 | 16.68 | 17.34 | 17.99 | 18.65 | 19.31 | 19.96 | 20.62 | 21.28 | 21.93 | + | 0.05 | 15.27 | 15.9 | 16.55 | 17.2 | 17.85 | 18.5 | 19.16 | 19.81 | 20.47 | 21.13 | 21.78 | 22.44 | 23.1 | 23.75 | + | 0.055 | 17.15 | 17.78 | 18.43 | 19.07 | 19.73 | 20.38 | 21.04 | 21.69 | 22.35 | 23 | 23.66 | 24.32 | 24.98 | 25.63 | + | 0.06 | 19.09 | 19.72 | 20.36 | 21.01 | 21.67 | 22.32 | 22.97 | 23.63 | 24.29 | 24.94 | 25.6 | 26.26 | 26.91 | 27.57 | + | 0.065 | 21.09 | 21.72 | 22.37 | 23.01 | 23.67 | 24.32 | 24.98 | 25.63 | 26.29 | 26.94 | 27.6 | 28.26 | 28.91 | 29.57 | + | 0.07 | 23.16 | 23.79 | 24.43 | 25.08 | 25.73 | 26.39 | 27.04 | 27.7 | 28.35 | 29.01 | 29.67 | 30.32 | 30.98 | 31.64 | + | 0.075 | 25.29 | 25.92 | 26.56 | 27.21 | 27.86 | 28.52 | 29.17 | 29.83 | 30.48 | 31.14 | 31.8 | 32.45 | 33.11 | 33.77 | + | 0.08 | 27.49 | 28.12 | 28.76 | 29.41 | 30.06 | 30.72 | 31.37 | 32.03 | 32.68 | 33.34 | 34 | 34.65 | 35.31 | 35.97 | + | 0.085 | 29.77 | 30.39 | 31.03 | 31.68 | 32.33 | 32.99 | 33.64 | 34.3 | 34.95 | 35.61 | 36.27 | 36.92 | 37.58 | 38.24 | + | 0.09 | 32.11 | 32.74 | 33.38 | 34.03 | 34.68 | 35.33 | 35.98 | 36.64 | 37.3 | 37.95 | 38.61 | 39.27 | 39.92 | 40.58 | + | 0.095 | 34.53 | 35.16 | 35.8 | 36.44 | 37.1 | 37.75 | 38.4 | 39.06 | 39.71 | 40.37 | 41.03 | 41.68 | 42.34 | 43 | + | 0.1 | 37.03 | 37.65 | 38.29 | 38.94 | 39.59 | 40.25 | 40.9 | 41.55 | 42.21 | 42.87 | 43.52 | 44.18 | 44.84 | 45.49 | + | 0.105 | 39.61 | 40.23 | 40.87 | 41.52 | 42.17 | 42.82 | 43.48 | 44.13 | 44.79 | 45.44 | 46.1 | 46.76 | 47.41 | 48.07 | + | 0.11 | 42.27 | 42.89 | 43.53 | 44.18 | 44.83 | 45.48 | 46.14 | 46.79 | 47.45 | 48.1 | 48.76 | 49.42 | 50.07 | 50.73 | + | 0.115 | 45.02 | 45.64 | 46.28 | 46.93 | 47.58 | 48.23 | 48.88 | 49.54 | 50.19 | 50.85 | 51.51 | 52.16 | 52.82 | 53.48 | + | 0.12 | 47.85 | 48.48 | 49.11 | 49.76 | 50.41 | 51.06 | 51.72 | 52.37 | 53.03 | 53.68 | 54.34 | 55 | 55.65 | 56.31 | + | 0.125 | 50.78 | 51.4 | 52.04 | 52.69 | 53.34 | 53.99 | 54.64 | 55.3 | 55.95 | 56.61 | 57.27 | 57.92 | 58.58 | 59.24 | + | 0.13 | 53.81 | 54.43 | 55.07 | 55.71 | 56.36 | 57.01 | 57.67 | 58.32 | 58.98 | 59.63 | 60.29 | 60.95 | 61.6 | 62.26 | + | 0.135 | 56.93 | 57.55 | 58.19 | 58.83 | 59.48 | 60.13 | 60.79 | 61.44 | 62.1 | 62.75 | 63.41 | 64.07 | 64.72 | 65.38 | + | 0.14 | 60.16 | 60.77 | 61.41 | 62.06 | 62.71 | 63.36 | 64.01 | 64.67 | 65.32 | 65.98 | 66.63 | 67.29 | 67.95 | 68.6 | + | 0.145 | 63.49 | 64.1 | 64.74 | 65.39 | 66.04 | 66.69 | 67.34 | 68 | 68.65 | 69.31 | 69.96 | 70.62 | 71.28 | 71.93 | + | 0.15 | 66.93 | 67.54 | 68.18 | 68.83 | 69.47 | 70.13 | 70.78 | 71.43 | 72.09 | 72.74 | 73.4 | 74.06 | 74.71 | 75.37 | + | 0.155 | 70.48 | 71.1 | 71.73 | 72.38 | 73.03 | 73.68 | 74.33 | 74.99 | 75.64 | 76.3 | 76.95 | 77.61 | 78.27 | 78.92 | + | 0.16 | 74.16 | 74.77 | 75.4 | 76.05 | 76.7 | 77.35 | 78 | 78.66 | 79.31 | 79.97 | 80.62 | 81.28 | 81.94 | 82.59 | + | 0.165 | 77.95 | 78.56 | 79.2 | 79.84 | 80.49 | 81.14 | 81.79 | 82.45 | 83.1 | 83.76 | 84.41 | 85.07 | 85.73 | 86.38 | + | 0.17 | 81.87 | 82.48 | 83.12 | 83.76 | 84.41 | 85.06 | 85.71 | 86.37 | 87.02 | 87.68 | 88.33 | 88.99 | 89.65 | 90.3 | + | 0.175 | 85.93 | 86.54 | 87.17 | 87.81 | 88.46 | 89.11 | 89.76 | 90.42 | 91.07 | 91.73 | 92.38 | 93.04 | 93.7 | 94.35 | + | 0.18 | 90.11 | 90.72 | 91.36 | 92 | 92.65 | 93.3 | 93.95 | 94.6 | 95.26 | 95.91 | 96.57 | 97.23 | 97.88 | 98.54 | + + +??? note "Platinum (Pt) — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.76 | 0 | 1.52 | 5.37 | 9.25 | 13.15 | 17.09 | 21.06 | + | 0.02 | 4.18 | 5.89 | 7.38 | 11.16 | 14.97 | 18.81 | 22.67 | 26.57 | + | 0.04 | 10.9 | 12.55 | 14.02 | 17.74 | 21.49 | 25.27 | 29.07 | 32.92 | + | 0.06 | 18.48 | 20.09 | 21.53 | 25.2 | 28.91 | 32.63 | 36.39 | 40.18 | + | 0.08 | 27.06 | 28.62 | 30.04 | 33.67 | 37.33 | 41.02 | 44.73 | 48.48 | + | 0.1 | 36.76 | 38.28 | 39.68 | 43.28 | 46.9 | 50.56 | 54.24 | 57.96 | + | 0.12 | 47.73 | 49.21 | 50.61 | 54.18 | 57.78 | 61.4 | 65.06 | 68.76 | + | 0.14 | 60.16 | 61.61 | 63 | 66.54 | 70.13 | 73.74 | 77.38 | 81.06 | + | 0.16 | 74.26 | 75.68 | 77.06 | 80.59 | 84.17 | 87.77 | 91.41 | 95.08 | + | 0.18 | 90.28 | 91.66 | 93.04 | 96.57 | 100.14 | 103.74 | 107.38 | 111.05 | + | 0.2 | 108.48 | 109.85 | 111.22 | 114.75 | 118.33 | 121.94 | 125.58 | 129.26 | + | 0.22 | 129.22 | 130.56 | 131.93 | 135.48 | 139.07 | 142.7 | 146.35 | 150.05 | + | 0.24 | 152.88 | 154.2 | 155.57 | 159.14 | 162.75 | 166.4 | 170.08 | 173.8 | + | 0.26 | 179.94 | 181.23 | 182.61 | 186.2 | 189.84 | 193.52 | 197.24 | 200.98 | + | 0.28 | 210.93 | 212.2 | 213.59 | 217.21 | 220.9 | 224.61 | 228.37 | 232.15 | + | 0.3 | 246.53 | 247.77 | 249.17 | 252.83 | 256.56 | 260.33 | 264.13 | 267.97 | + | 0.32 | 287.51 | 288.74 | 290.14 | 293.85 | 297.64 | 301.46 | 305.32 | 309.21 | + | 0.34 | 334.83 | 336.03 | 337.45 | 341.21 | 345.06 | 348.95 | 352.87 | 356.83 | + | 0.36 | 389.62 | 390.8 | 392.23 | 396.06 | 399.98 | 403.94 | 407.94 | 411.97 | + | 0.38 | 453.28 | 454.44 | 455.89 | 459.79 | 463.78 | 467.83 | 471.9 | 476.02 | + | 0.4 | 527.51 | 528.64 | 530.11 | 534.08 | 538.17 | 542.3 | 546.47 | 550.69 | + + +??? note "NaCl (B1) — Brown (1999)" + + | x = 1−V/V₀ | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | + |---|---|---|---|---|---|---|---|---|---|---| + | 0.3197 | 23.68 | 23.91 | 24.15 | 24.4 | 24.64 | 24.89 | 25.14 | 25.39 | 25.64 | 25.9 | + | 0.3147 | 22.88 | 23.11 | 23.36 | 23.6 | 23.85 | 24.1 | 24.35 | 24.6 | 24.85 | 25.11 | + | 0.31 | 22.1 | 22.34 | 22.58 | 22.83 | 23.08 | 23.33 | 23.58 | 23.83 | 24.09 | 24.34 | + | 0.305 | 21.35 | 21.59 | 21.83 | 22.08 | 22.33 | 22.58 | 22.83 | 23.08 | 23.34 | 23.59 | + | 0.3002 | 20.62 | 20.85 | 21.1 | 21.35 | 21.6 | 21.85 | 22.1 | 22.36 | 22.61 | 22.87 | + | 0.2952 | 19.9 | 20.14 | 20.39 | 20.64 | 20.89 | 21.14 | 21.39 | 21.65 | 21.9 | 22.16 | + | 0.2903 | 19.21 | 19.45 | 19.69 | 19.94 | 20.2 | 20.45 | 20.7 | 20.96 | 21.22 | 21.47 | + | 0.2855 | 18.53 | 18.77 | 19.02 | 19.27 | 19.52 | 19.78 | 20.03 | 20.29 | 20.55 | 20.8 | + | 0.2805 | 17.87 | 18.12 | 18.37 | 18.62 | 18.87 | 19.13 | 19.38 | 19.64 | 19.9 | 20.16 | + | 0.2755 | 17.24 | 17.48 | 17.73 | 17.98 | 18.24 | 18.49 | 18.75 | 19.01 | 19.27 | 19.53 | + | 0.2708 | 16.62 | 16.86 | 17.11 | 17.36 | 17.62 | 17.88 | 18.14 | 18.39 | 18.65 | 18.91 | + | 0.2658 | 16.01 | 16.26 | 16.51 | 16.76 | 17.02 | 17.28 | 17.54 | 17.8 | 18.06 | 18.32 | + | 0.261 | 15.43 | 15.67 | 15.93 | 16.18 | 16.44 | 16.7 | 16.96 | 17.22 | 17.48 | 17.74 | + | 0.2561 | 14.86 | 15.11 | 15.36 | 15.62 | 15.87 | 16.13 | 16.39 | 16.66 | 16.92 | 17.18 | + | 0.2511 | 14.31 | 14.55 | 14.81 | 15.07 | 15.33 | 15.59 | 15.85 | 16.11 | 16.37 | 16.63 | + | 0.2463 | 13.77 | 14.02 | 14.27 | 14.53 | 14.79 | 15.05 | 15.32 | 15.58 | 15.84 | 16.1 | + | 0.2413 | 13.25 | 13.5 | 13.75 | 14.01 | 14.27 | 14.54 | 14.8 | 15.06 | 15.33 | 15.59 | + | 0.2364 | 12.74 | 12.99 | 13.25 | 13.51 | 13.77 | 14.03 | 14.3 | 14.56 | 14.83 | 15.09 | + | 0.2316 | 12.25 | 12.5 | 12.76 | 13.02 | 13.28 | 13.55 | 13.81 | 14.08 | 14.34 | 14.61 | + | 0.2266 | 11.78 | 12.03 | 12.29 | 12.55 | 12.81 | 13.07 | 13.34 | 13.61 | 13.87 | 14.14 | + | 0.2219 | 11.31 | 11.56 | 11.82 | 12.09 | 12.35 | 12.62 | 12.88 | 13.15 | 13.42 | 13.68 | + | 0.2169 | 10.86 | 11.12 | 11.38 | 11.64 | 11.9 | 12.17 | 12.44 | 12.71 | 12.97 | 13.24 | + | 0.2119 | 10.43 | 10.68 | 10.94 | 11.21 | 11.47 | 11.74 | 12.01 | 12.27 | 12.54 | 12.81 | + | 0.2071 | 10 | 10.26 | 10.52 | 10.78 | 11.05 | 11.32 | 11.59 | 11.86 | 12.13 | 12.4 | + | 0.2022 | 9.59 | 9.85 | 10.11 | 10.38 | 10.64 | 10.91 | 11.18 | 11.45 | 11.72 | 11.99 | + | 0.1972 | 9.19 | 9.45 | 9.71 | 9.98 | 10.25 | 10.52 | 10.79 | 11.06 | 11.33 | 11.6 | + | 0.1924 | 8.81 | 9.06 | 9.33 | 9.6 | 9.86 | 10.13 | 10.41 | 10.68 | 10.95 | 11.22 | + | 0.1874 | 8.43 | 8.69 | 8.95 | 9.22 | 9.49 | 9.76 | 10.03 | 10.31 | 10.58 | 10.85 | + | 0.1827 | 8.06 | 8.32 | 8.59 | 8.86 | 9.13 | 9.4 | 9.67 | 9.95 | 10.22 | 10.49 | + | 0.1777 | 7.71 | 7.97 | 8.24 | 8.51 | 8.78 | 9.05 | 9.33 | 9.6 | 9.87 | 10.15 | + | 0.1727 | 7.37 | 7.63 | 7.9 | 8.17 | 8.44 | 8.71 | 8.99 | 9.26 | 9.54 | 9.81 | + | 0.168 | 7.03 | 7.3 | 7.56 | 7.84 | 8.11 | 8.38 | 8.66 | 8.93 | 9.21 | 9.48 | + | 0.163 | 6.71 | 6.97 | 7.24 | 7.51 | 7.79 | 8.06 | 8.34 | 8.61 | 8.89 | 9.17 | + | 0.1582 | 6.39 | 6.66 | 6.93 | 7.2 | 7.48 | 7.75 | 8.03 | 8.31 | 8.58 | 8.86 | + | 0.1532 | 6.09 | 6.35 | 6.63 | 6.9 | 7.17 | 7.45 | 7.73 | 8.01 | 8.28 | 8.56 | + | 0.1483 | 5.79 | 6.06 | 6.33 | 6.61 | 6.88 | 7.16 | 7.44 | 7.72 | 7.99 | 8.27 | + | 0.1435 | 5.5 | 5.77 | 6.04 | 6.32 | 6.6 | 6.88 | 7.15 | 7.43 | 7.71 | 7.99 | + | 0.1336 | 4.95 | 5.22 | 5.5 | 5.78 | 6.06 | 6.33 | 6.62 | 6.9 | 7.18 | 7.46 | + | 0.1238 | 4.44 | 4.71 | 4.99 | 5.26 | 5.55 | 5.83 | 6.11 | 6.39 | 6.67 | 6.96 | + | 0.1141 | 3.95 | 4.22 | 4.5 | 4.78 | 5.07 | 5.35 | 5.63 | 5.92 | 6.2 | 6.49 | + | 0.1043 | 3.49 | 3.77 | 4.05 | 4.33 | 4.62 | 4.9 | 5.19 | 5.47 | 5.76 | 6.04 | + | 0.0944 | 3.07 | 3.34 | 3.62 | 3.91 | 4.19 | 4.48 | 4.77 | 5.05 | 5.34 | 5.63 | + | 0.0846 | 2.66 | 2.94 | 3.22 | 3.51 | 3.8 | 4.08 | 4.37 | 4.66 | 4.95 | 5.24 | + | 0.0749 | 2.28 | 2.56 | 2.85 | 3.13 | 3.42 | 3.71 | 4 | 4.29 | 4.58 | 4.87 | + | 0.0652 | 1.92 | 2.2 | 2.49 | 2.78 | 3.07 | 3.36 | 3.65 | 3.94 | 4.23 | 4.52 | + | 0.0554 | 1.58 | 1.86 | 2.15 | 2.44 | 2.73 | 3.02 | 3.31 | 3.6 | 3.89 | 4.19 | + | 0.0407 | 1.1 | 1.39 | 1.68 | 1.97 | 2.26 | 2.55 | 2.84 | 3.13 | 3.43 | 3.72 | + | 0.026 | 0.67 | 0.95 | 1.24 | 1.53 | 1.82 | 2.12 | 2.41 | 2.7 | 3 | 3.29 | + | 0.0113 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | 2.6 | 2.9 | + | 0.0015 | 0.03 | 0.32 | 0.6 | 0.89 | 1.19 | 1.48 | 1.77 | 2.06 | 2.36 | 2.65 | + | 0 | 0 | | | | | | | | | | + | -0.0035 | -0.09 | 0.2 | 0.49 | 0.78 | 1.07 | 1.36 | 1.65 | 1.95 | 2.24 | 2.53 | + | -0.0132 | | -0.02 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | + | -0.0229 | | | 0.06 | 0.35 | 0.64 | 0.93 | 1.22 | 1.51 | 1.8 | 2.09 | + | -0.0329 | | | -0.13 | 0.15 | 0.44 | 0.73 | 1.02 | 1.31 | 1.6 | 1.89 | + | -0.0426 | | | | -0.03 | 0.25 | 0.54 | 0.83 | 1.11 | 1.4 | 1.69 | + | -0.0524 | | | | | 0.08 | 0.36 | 0.65 | 0.93 | 1.22 | 1.5 | + | -0.0671 | | | | | -0.16 | 0.12 | 0.4 | 0.68 | 0.96 | 1.25 | + | -0.0818 | | | | | | -0.1 | 0.17 | 0.45 | 0.73 | 1.01 | + | -0.1013 | | | | | | | -0.09 | 0.18 | 0.46 | 0.73 | + | -0.121 | | | | | | | | -0.05 | 0.22 | 0.48 | + | -0.1405 | | | | | | | | | 0.01 | 0.27 | + | -0.1602 | | | | | | | | | -0.18 | 0.08 | + | -0.1699 | | | | | | | | | | -0.01 | + + +??? note "NaCl (B1) — Skelton et al. (1984)" + + | x = 1−a/a₀ | 0 K | 40 K | 60 K | 80 K | 100 K | 120 K | 140 K | 160 K | 200 K | 250 K | 298 K | + |---|---|---|---|---|---|---|---|---|---|---|---| + | 0 | | | | | | | | | | | 0 | + | 0.002 | | | | | | | | | | 0.009 | 0.144 | + | 0.004 | | | | | | | | | 0.022 | 0.16 | 0.294 | + | 0.006 | | | | | | | 0.023 | 0.072 | 0.175 | 0.313 | 0.447 | + | 0.008 | 0.012 | 0.016 | 0.032 | 0.06 | 0.096 | 0.137 | 0.183 | 0.231 | 0.334 | 0.472 | 0.606 | + | 0.01 | 0.178 | 0.183 | 0.198 | 0.225 | 0.262 | 0.302 | 0.348 | 0.396 | 0.499 | 0.636 | 0.77 | + | 0.012 | 0.349 | 0.353 | 0.368 | 0.395 | 0.431 | 0.471 | 0.516 | 0.564 | 0.667 | 0.804 | 0.938 | + | 0.016 | 0.707 | 0.71 | 0.725 | 0.751 | 0.786 | 0.825 | 0.871 | 0.918 | 1.02 | 1.157 | 1.291 | + | 0.02 | 1.087 | 1.091 | 1.104 | 1.13 | 1.164 | 1.203 | 1.248 | 1.295 | 1.397 | 1.533 | 1.667 | + | 0.024 | 1.49 | 1.493 | 1.506 | 1.531 | 1.565 | 1.603 | 1.647 | 1.695 | 1.796 | 1.931 | 2.065 | + | 0.028 | 1.919 | 1.921 | 1.933 | 1.957 | 1.99 | 2.028 | 2.072 | 2.119 | 2.219 | 2.355 | 2.488 | + | 0.032 | 2.373 | 2.375 | 2.386 | 2.409 | 2.442 | 2.479 | 2.522 | 2.569 | 2.669 | 2.804 | 2.937 | + | 0.036 | 2.854 | 2.855 | 2.866 | 2.889 | 2.92 | 2.957 | 3 | 3.046 | 3.145 | 3.28 | 3.413 | + | 0.04 | 3.364 | 3.365 | 3.376 | 3.397 | 3.427 | 3.464 | 3.506 | 3.552 | 3.651 | 3.785 | 3.918 | + | 0.044 | 3.904 | 3.905 | 3.915 | 3.935 | 3.965 | 4.001 | 4.043 | 4.088 | 4.187 | 4.321 | 4.453 | + | 0.048 | 4.476 | 4.477 | 4.486 | 4.506 | 4.535 | 4.57 | 4.612 | 4.657 | 4.755 | 4.888 | 5.02 | + | 0.052 | 5.081 | 5.082 | 5.09 | 5.109 | 5.138 | 5.172 | 5.214 | 5.258 | 5.355 | 5.488 | 5.62 | + | 0.056 | 5.721 | 5.722 | 5.73 | 5.748 | 5.776 | 5.81 | 5.85 | 5.895 | 5.991 | 6.124 | 6.255 | + | 0.06 | 6.4 | 6.399 | 6.407 | 6.424 | 6.451 | 6.485 | 6.525 | 6.569 | 6.665 | 6.797 | 6.928 | + | 0.064 | 7.117 | 7.117 | 7.124 | 7.14 | 7.166 | 7.199 | 7.239 | 7.282 | 7.378 | 7.509 | 7.64 | + | 0.068 | 7.875 | 7.875 | 7.881 | 7.897 | 7.923 | 7.955 | 7.994 | 8.037 | 8.132 | 8.263 | 8.393 | + | 0.072 | 8.677 | 8.676 | 8.682 | 8.697 | 8.722 | 8.753 | 8.792 | 8.835 | 8.929 | 9.059 | 9.189 | + | 0.076 | 9.524 | 9.523 | 9.528 | 9.543 | 9.567 | 9.598 | 9.636 | 9.678 | 9.771 | 9.901 | 10.031 | + | 0.08 | 10.419 | 10.418 | 10.423 | 10.437 | 10.46 | 10.49 | 10.528 | 10.57 | 10.662 | 10.792 | 10.921 | + | 0.084 | 11.365 | 11.363 | 11.368 | 11.381 | 11.403 | 11.433 | 11.47 | 11.511 | 11.603 | 11.732 | 11.861 | + | 0.088 | 12.364 | 12.362 | 12.366 | 12.379 | 12.4 | 12.43 | 12.466 | 12.507 | 12.598 | 12.726 | 12.855 | + | 0.092 | 13.421 | 13.418 | 13.422 | 13.434 | 13.455 | 13.483 | 13.52 | 13.56 | 13.65 | 13.778 | 13.906 | + | 0.096 | 14.535 | 14.533 | 14.536 | 14.547 | 14.567 | 14.595 | 14.631 | 14.671 | 14.76 | 14.887 | 15.015 | + | 0.1 | 15.713 | 15.71 | 15.713 | 15.723 | 15.742 | 15.77 | 15.805 | 15.844 | 15.933 | 16.06 | 16.187 | + | 0.104 | 16.956 | 16.953 | 16.956 | 16.965 | 16.984 | 17.011 | 17.045 | 17.084 | 17.173 | 17.298 | 17.425 | + | 0.108 | 18.268 | 18.264 | 18.266 | 18.275 | 18.293 | 18.32 | 18.354 | 18.392 | 18.48 | 18.604 | 18.731 | + | 0.112 | 19.653 | 19.65 | 19.651 | 19.66 | 19.677 | 19.703 | 19.736 | 19.774 | 19.861 | 19.985 | 20.111 | + | 0.116 | 21.115 | 21.111 | 21.112 | 21.12 | 21.136 | 21.162 | 21.195 | 21.232 | 21.318 | 21.441 | 21.567 | + | 0.12 | 22.658 | 22.654 | 22.655 | 22.662 | 22.678 | 22.703 | 22.735 | 22.772 | 22.857 | 22.98 | 23.105 | + | 0.124 | 24.286 | 24.281 | 24.282 | 24.289 | 24.304 | 24.328 | 24.36 | 24.396 | 24.48 | 24.602 | 24.727 | + | 0.126 | 25.134 | 25.129 | 25.13 | 25.136 | 25.15 | 25.174 | 25.206 | 25.242 | 25.326 | 25.448 | 25.572 | + | 0.128 | 26.003 | 25.999 | 25.999 | 26.005 | 26.019 | 26.043 | 26.074 | 26.11 | 26.194 | 26.315 | 26.439 | + | 0.13 | 26.898 | 26.893 | 26.894 | 26.899 | 26.913 | 26.936 | 26.968 | 27.003 | 27.086 | 27.207 | 27.331 | + | 0.132 | 27.816 | 27.811 | 27.811 | 27.816 | 27.83 | 27.853 | 27.884 | 27.919 | 28.002 | 28.122 | 28.246 | + | 0.134 | 28.76 | 28.755 | 28.755 | 28.759 | 28.773 | 28.796 | 28.826 | 28.861 | 28.944 | 29.064 | 29.187 | + | 0.136 | 29.729 | 29.723 | 29.723 | 29.728 | 29.741 | 29.763 | 29.793 | 29.828 | 29.91 | 30.03 | 30.153 | + | 0.138 | 30.723 | 30.718 | 30.718 | 30.722 | 30.735 | 30.757 | 30.787 | 30.821 | 30.903 | 31.022 | 31.145 | + + +??? note "Rhenium (Re) — Zha et al. (2004)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---| + | 0 | 0 | 1.31 | 4.81 | 8.54 | 12.42 | 16.34 | 20.26 | + | 0.01 | 3.7 | 5.02 | 8.53 | 12.25 | 16.09 | 19.98 | 23.86 | + | 0.02 | 7.61 | 8.94 | 12.46 | 16.16 | 19.97 | 23.82 | 27.67 | + | 0.03 | 11.74 | 13.07 | 16.6 | 20.29 | 24.07 | 27.88 | 31.69 | + | 0.04 | 16.11 | 17.45 | 20.98 | 24.64 | 28.39 | 32.16 | 35.93 | + | 0.05 | 20.73 | 22.07 | 25.61 | 29.24 | 32.96 | 36.68 | 40.41 | + | 0.06 | 25.61 | 26.95 | 30.49 | 34.1 | 37.78 | 41.46 | 45.14 | + | 0.07 | 30.77 | 32.11 | 35.65 | 39.23 | 42.87 | 46.5 | 50.14 | + | 0.08 | 36.23 | 37.57 | 41.11 | 44.64 | 48.24 | 51.83 | 55.42 | + | 0.09 | 42 | 43.35 | 46.87 | 50.37 | 53.93 | 57.47 | 61 | + | 0.1 | 48.11 | 49.46 | 52.96 | 56.42 | 59.93 | 63.42 | 66.91 | + | 0.11 | 54.58 | 55.92 | 59.41 | 62.82 | 66.28 | 69.72 | 73.15 | + | 0.12 | 61.43 | 62.76 | 66.23 | 69.58 | 73 | 76.39 | 79.76 | + | 0.13 | 68.68 | 70 | 73.44 | 76.74 | 80.11 | 83.44 | 86.75 | + | 0.14 | 76.36 | 77.68 | 81.07 | 84.32 | 87.63 | 90.9 | 94.16 | + | 0.15 | 84.49 | 85.8 | 89.16 | 92.33 | 95.59 | 98.81 | 102 | + | 0.16 | 93.12 | 94.41 | 97.72 | 100.82 | 104.02 | 107.18 | 110.31 | + | 0.17 | 102.27 | 103.54 | 106.79 | 109.82 | 112.96 | 116.06 | 119.12 | + | 0.18 | 111.97 | 113.23 | 116.41 | 119.35 | 122.43 | 125.46 | 128.46 | + | 0.19 | 122.26 | 123.5 | 126.61 | 129.45 | 132.47 | 135.44 | 138.37 | + | 0.2 | 133.19 | 134.4 | 137.42 | 140.17 | 143.12 | 146.03 | 148.89 | + + +??? note "Argon (Ar) — Ross et al. (1986) (273 K isotherm; molar volume → pressure)" + + | Vₘ [cm³/mol] | P [GPa] (273 K) | + |---|---| + | 19 | 1.6 | + | 18 | 2.1 | + | 17 | 2.8 | + | 16 | 3.8 | + | 15 | 5.3 | + | 14 | 7.5 | + | 13 | 10.7 | + | 12 | 15.5 | + | 11 | 22.9 | + | 10 | 34.7 | + | 9 | 54 | + | 8 | 86.8 | + | 7 | 145.3 | + | 6 | 256 | + | 5 | 484.1 | + | 4.5 | 689.2 | + + +??? note "Lead (Pb) — Strässle et al. (2014) (temperature-dependent parameters)" + + a₀(T), B(T), B′(T) werden linear in T interpoliert, anschließend wird die Vinet-EOS ausgewertet. + + **Kompressionsmodul-Tabelle** + + | T [K] | B [GPa] | B′ | + |---|---|---| + | 0 | 48.3298 | 5.4511 | + | 20 | 48.2387 | 5.4542 | + | 40 | 47.9462 | 5.4644 | + | 60 | 47.5019 | 5.4801 | + | 80 | 47 | 5.4979 | + | 100 | 46.4875 | 5.5165 | + | 120 | 45.9743 | 5.5353 | + | 140 | 45.4578 | 5.5545 | + | 160 | 44.9356 | 5.5742 | + | 180 | 44.4073 | 5.5945 | + | 200 | 43.8743 | 5.6152 | + | 220 | 43.3386 | 5.6364 | + | 240 | 42.8019 | 5.658 | + | 260 | 42.2659 | 5.6799 | + | 280 | 41.7317 | 5.7021 | + | 300 | 41.2 | 5.7245 | + + **Tabelle der Gitterkonstante unter Umgebungsbedingungen** + + | T [K] | a₀ [Å] | + |---|---| + | 0 | 4.91366 | + | 5 | 4.9137 | + | 10 | 4.91378 | + | 15 | 4.91391 | + | 20 | 4.9141 | + | 25 | 4.91436 | + | 30 | 4.91469 | + | 35 | 4.91508 | + | 40 | 4.91552 | + | 45 | 4.91601 | + | 50 | 4.91654 | + | 55 | 4.9171 | + | 60 | 4.91768 | + | 65 | 4.91828 | + | 70 | 4.9189 | + | 75 | 4.91952 | + | 80 | 4.92014 | + | 85 | 4.92077 | + | 90 | 4.9214 | + | 95 | 4.92203 | + | 100 | 4.92267 | + | 105 | 4.9233 | + | 110 | 4.92394 | + | 115 | 4.92457 | + | 120 | 4.92521 | + | 125 | 4.92585 | + | 130 | 4.9265 | + | 135 | 4.92714 | + | 140 | 4.92779 | + | 145 | 4.92844 | + | 150 | 4.92909 | + | 155 | 4.92975 | + | 160 | 4.93041 | + | 165 | 4.93108 | + | 170 | 4.93174 | + | 175 | 4.93241 | + | 180 | 4.93308 | + | 185 | 4.93376 | + | 190 | 4.93444 | + | 195 | 4.93511 | + | 200 | 4.9358 | + | 205 | 4.93648 | + | 210 | 4.93717 | + | 215 | 4.93785 | + | 220 | 4.93854 | + | 225 | 4.93923 | + | 230 | 4.93993 | + | 235 | 4.94062 | + | 240 | 4.94131 | + | 245 | 4.94201 | + | 250 | 4.9427 | + | 255 | 4.9434 | + | 260 | 4.9441 | + | 265 | 4.9448 | + | 270 | 4.9455 | + | 275 | 4.94619 | + | 280 | 4.94689 | + | 285 | 4.9476 | + | 290 | 4.9483 | + | 295 | 4.949 | + | 300 | 4.9497 | + | 305 | 4.9504 | + | 310 | 4.9511 | + diff --git a/docs/src/de/6-fitting-diffraction-peaks.md b/docs/src/de/6-fitting-diffraction-peaks.md new file mode 100644 index 0000000..2b809f3 --- /dev/null +++ b/docs/src/de/6-fitting-diffraction-peaks.md @@ -0,0 +1,133 @@ + +# Beugungspeak-Anpassung + +Das Werkzeug `Fitting diffraction peaks` passt die Peaks eines Beugungsprofils mit einer geeigneten Funktion an, leitet aus jeder Peakposition 2θ den Netzebenenabstand (d-Wert) ab und verfeinert die Gitterkonstanten mit der Methode der kleinsten Quadrate. Es wird über die Symbolleiste des Hauptfensters gestartet. + +![Gesamtes Fenster der Peak-Anpassung](../assets/cap-de-auto/FormFitting.png) + +## Grundlegender Arbeitsablauf + +1. Wählen Sie in der Kristallliste den Zielkristall aus (im Multiprofil-Modus auch das Profil, mit dem Sie arbeiten möchten). +2. Ziehen Sie im Hauptfenster die Beugungslinien mit der Maus so, dass sie möglichst genau mit den gemessenen Peaks zusammenfallen. +3. Wählen Sie aus der Beugungspeak-Liste (einem Listenfeld mit Kontrollkästchen) die Indizes der Beugungslinien, die Sie anpassen möchten. +4. Sobald genügend unabhängige Indizes gewählt sind, damit die Berechnung der kleinsten Quadrate lösbar wird, erscheinen die wahrscheinlichsten Gitterkonstanten mit ihren Fehlern im Bereich `Optimized cell constants` (optimierte Gitterkonstanten) unten rechts. +5. Drücken Sie `Apply to the crystal` (Auf den Kristall anwenden), um die verfeinerten Gitterkonstanten in das Hauptprogramm zurückzuschreiben. + +!!! note "Kristall prüfen und auswählen" + Die Kristallliste spiegelt die des Hauptfensters wider. Damit die Anpassung wirksam wird, muss der Zielkristall sowohl angehakt als auch ausgewählt sein. + +## Kristallliste + +![Kristallliste](../assets/cap-de-auto/FormFitting.groupBox1.png) + +Die Kristallliste oben links enthält dieselben Kristalle wie das Hauptfenster. Der Kristall, den Sie hier anhaken und auswählen, wird zum Ziel der Anpassung. Siehe [Kristallparameter](3-crystal-parameter.md) für Einzelheiten. + +## Beugungspeak-Liste + +![Beugungspeak-Liste](../assets/cap-de-auto/FormFitting.groupBox5.png) + +Hier werden die Beugungslinien des ausgewählten Kristalls aufgelistet. Das Aktivieren des Kontrollkästchens einer Zeile macht diese Beugungslinie zu einem Anpassungsziel. Die Liste enthält Spalten wie die folgenden. + +| Spalte | Inhalt | +| --- | --- | +| `Check` | Ob die Linie in die Anpassung einbezogen wird | +| `PeakColor` | Anzeigefarbe | +| `Crystal` | Kristallname | +| `HKL` | Reflexionsindizes | +| `Calc X` | Berechnete Beugungslinienposition | +| `Func` | Verwendete Peak-Funktion | +| `X` | Durch Anpassung erhaltene Peakposition | +| `X Err` | Fehler der Peakposition | +| `FWHM` | Halbwertsbreite | +| `Intensity` | Peak-Intensität | +| `Weight` | Gewicht in der Anpassung nach kleinsten Quadraten | +| `R` | Residuenindex der Anpassung | + +Mit den Schaltflächen unterhalb der Liste werden die Ergebnisse exportiert. + +- `Copy to clipborad`: Kopiert die Tabelle in die Zwischenablage. Sie kann direkt in Excel und ähnliche Anwendungen eingefügt werden. +- `Save as CSV`: Speichert die Tabelle als `.csv`-Datei. `Effective digit` (signifikante Stellen) legt die Anzahl der Dezimalstellen fest. +- `Clear peaks`: Löscht die Anpassungsergebnisse. + +## Fitting option (Fitting-Optionen) + +![Fitting-Optionen](../assets/cap-de-auto/FormFitting.groupBox3.png) + +Hier nehmen Sie die detaillierten Einstellungen vor, die beim Anpassen der Peak-Profile verwendet werden. + +### Search Range / Initial FWHM + +![Search Range und Initial FWHM](../assets/cap-de-auto/FormFitting.groupBox3.groupBox2.png) + +- `Search Range` (Suchbereich): Legt den Bereich fest, über den die Anpassung durchgeführt wird. Das heißt, der Bereich innerhalb von ±Search Range um die berechnete Beugungslinienposition wird als Anpassungsziel für diesen Peak genommen. +- `Initial FWHM` (anfängliche Halbwertsbreite): Gibt die anfängliche Halbwertsbreite der Profilfunktion an. Sie wird als Startwert für die Konvergenz der kleinsten Quadrate verwendet. + +Durch Drücken von `Apply to all` (Auf alle anwenden) werden die aktuellen Einstellungen auf einmal auf alle Beugungslinien angewendet. + +### Peak function (Peak-Funktion) + +Wählt die für die Anpassung verwendete Peak-Funktion. + +| Peak-Funktion | Inhalt | +| --- | --- | +| `Simple Search` | Führt keine Funktionsanpassung durch; sie erkennt den intensivsten Punkt innerhalb von ±Search Range um die berechnete Beugungslinienposition als Peakposition. | +| `Symmetric Pseudo Voigt` | Passt mit einer links-rechts-symmetrischen Pseudo-Voigt-Funktion an. | +| `Symmetric Pearson VII` | Passt mit einer links-rechts-symmetrischen Pearson-VII-Funktion an. | +| `Split Pseudo Voigt` | Passt mit einer links-rechts-asymmetrischen (Split-)Pseudo-Voigt-Funktion an. | +| `Split Pearson VII` | Passt mit einer links-rechts-asymmetrischen (Split-)Pearson-VII-Funktion an. | + +!!! tip "Empfohlene Funktion" + Sofern kein besonderer Grund dagegen spricht, wird `Symmetric Pseudo Voigt` wegen seiner überlegenen Stabilität empfohlen. + +Die Pseudo-Voigt-Funktion ist eine Linearkombination einer Gauß-Funktion \(G(x)\) und einer Lorentz-Funktion \(L(x)\) mit dem Mischungsparameter \(\eta\), gegeben durch: + +$$ +\mathrm{pV}(x) = \eta\, L(x) + (1-\eta)\, G(x), \qquad 0 \le \eta \le 1 +$$ + +wobei \(\eta\) der Anteil der Lorentz-Komponente ist. Die Split-Form stellt ein asymmetrisches Profil dar, indem Parameter wie die FWHM links und rechts der Peakposition unabhängig voneinander angesetzt werden. + +### Pattern Decomposition (Musterzerlegung) + +![Musterzerlegung](../assets/cap-de-auto/FormFitting.groupBox3.flowLayoutPanelPatternDecomposition.png) + +Wenn sich die Search Ranges von zwei oder mehr ausgewählten Beugungslinien überlappen, wählt diese Option, ob eine Musterzerlegung (gleichzeitige Anpassung der überlappenden Peaks) durchgeführt werden soll. + +- `in each crystal` (für jeden Kristall einzeln): Führt die Musterzerlegung für jeden Kristall unabhängig durch. +- `between crystals` (über alle Kristalle): Führt die Musterzerlegung über alle Kristalle hinweg durch. + +## Optimized cell constants (optimierte Gitterkonstanten) + +![Bereich der optimierten Gitterkonstanten](../assets/cap-de-auto/FormFitting.groupBox4.png) + +Sobald genügend unabhängige Indizes gewählt sind, damit die Berechnung der kleinsten Quadrate lösbar wird, zeigt dieser Bereich die wahrscheinlichsten Gitterkonstanten \(a, b, c, \alpha, \beta, \gamma\) und das Volumen \(V\) an, jeweils mit ihrem Fehler (`±`). + +!!! note "Zur NA-Anzeige" + Wenn die Freiheitsgrade unzureichend sind – das heißt, wenn die Freiheitsgrade der Anzahl der angepassten Peaks entsprechen oder wenn eine bestimmte Gitterkonstante keine Freiheitsgrade hat – wird `NA` anstelle eines Fehlers angezeigt. Die Wahl ausreichend vieler unabhängiger Reflexe ermöglicht die Berechnung der Fehler. + +- `Apply to the crystal` (Auf den Kristall anwenden): Schreibt die verfeinerten Gitterkonstanten in den ausgewählten Kristall des Hauptprogramms zurück. +- `Copy to Clipboard` (In Zwischenablage kopieren): Kopiert die optimierten Gitterkonstanten in die Zwischenablage. +- `Reset take off angle` (Take-off-Winkel zurücksetzen): Setzt den Take-off-Winkel zurück. + +## Remove fitted peaks (Gefittete Peaks entfernen) + +Dies subtrahiert die angepassten Peaks vom Profil und gibt das Residuenprofil als neues Profil aus. Geben Sie in `New profile name` (Name des neuen Profils) den Zielnamen ein und drücken Sie `Remove fitted peaks` (Gefittete Peaks entfernen), um die Subtraktion durchzuführen. Es ist nützlich, um den Untergrund oder die Trennung überlappender Peaks zu überprüfen. + +## Verwandte Werkzeuge (Send d-values) + +Durch Drücken von `Send d-values to CellFinder && AtomicPositionFinder` werden die aus der Anpassung erhaltenen d-Werte an die folgenden Analysewerkzeuge gesendet, die ebenfalls über die Symbolleiste gestartet werden können. + +### Cell Finder + +![Cell Finder](../assets/cap-de-auto/FormCellFinder.png) + +`Cell Finder` sucht ausgehend von einer Reihe gemessener Peakpositionen (einer Liste von d-Werten) rückwärts nach der Elementarzelle (den Gitterkonstanten), die diese Positionen erklärt. Es wird zur Indizierung unbekannter Proben verwendet. + +### Atomic Position Finder + +![Atomic Position Finder](../assets/cap-de-auto/FormAtomicPositionFinder.png) + +`Atomic Position Finder` sucht die Atompositionen in einer Kristallstruktur aus Größen wie den Intensitäten der beobachteten Reflexe. + +!!! tip "Identifizierung einer unbekannten Probe" + Nachdem Sie die Gitterkonstanten mit `Cell Finder` bestimmt haben, registrieren Sie diesen Kristall in der Kristallliste, und Sie können die Gitterkonstanten mit der Anpassung nach kleinsten Quadraten dieses Werkzeugs weiter verfeinern. diff --git a/docs/src/de/7-sequential-analysis.md b/docs/src/de/7-sequential-analysis.md new file mode 100644 index 0000000..1a7b6e2 --- /dev/null +++ b/docs/src/de/7-sequential-analysis.md @@ -0,0 +1,121 @@ + +# Sequentielle Analyse + +![Fenster der sequentiellen Analyse](../assets/cap-de-auto/FormSequentialAnalysis.png) + +`Serielle Analyse` führt dieselbe Peak-Anpassung nacheinander über viele geladene Profile aus und sammelt die Ergebnisse nach Größe geordnet. Sie ist für eine Serie von Profilen gedacht, die aufgenommen wurden, während sich eine Bedingung wie Temperatur, Druck oder Zeit ändert: Die gesamte Serie wird auf einmal verarbeitet, und für jede Beugungslinie werden 2θ, Netzebenenabstand (d-Wert), FWHM, Intensität, Gitterkonstanten, Druck sowie die Ergebnisse der Singh-Gleichung (Analyse von einachsiger Spannung / Gitterverzerrung) jeweils auf einer eigenen Registerkarte tabelliert. + +Mit der Schaltfläche `Sequentielle Analyse` in der Symbolleiste des Hauptfensters öffnen und schließen Sie dieses Fenster. + +!!! note "Gemeinsam mit [Beugungspeak-Anpassung](6-fitting-diffraction-peaks.md)" + Die sequentielle Analyse teilt ihre Anpassungseinstellungen mit dem Fenster `Fitting diffraction peaks`. Öffnen Sie zuerst das Fenster `Fitting diffraction peaks`, wählen Sie den Zielkristall aus und markieren Sie die Beugungslinien (Peaks), die Sie anpassen möchten. Sind diese nicht vorbereitet, wenn Sie `Ausführen` drücken, weist Sie eine Meldung darauf hin. + +## Grundlegender Arbeitsablauf + +1. Laden Sie die gesamte Serie von Profilen, die unter der sich ändernden Bedingung gemessen wurden (mindestens vier Profile sind erforderlich). +2. Öffnen Sie das Fenster [Beugungspeak-Anpassung](6-fitting-diffraction-peaks.md), wählen Sie den Zielkristall und markieren Sie die Beugungslinien, die Sie analysieren möchten. Die dort eingestellte Anpassungsfunktion und der Suchbereich werden von der sequentiellen Analyse wiederverwendet. +3. Optional können Sie die Startnummer, die Schleife, den Toleranzfaktor und die Optionen für das automatische Speichern festlegen (siehe unten). +4. Drücken Sie `Ausführen`. Jedes geladene Profil wird der Reihe nach aktiviert, eine Anpassung nach der Methode der kleinsten Quadrate wird durchgeführt, und die Ergebnisse sammeln sich auf jeder Registerkarte an. +5. Prüfen Sie jede Registerkarte und übernehmen Sie die Daten mit `Kopieren` oder `Speichern` in eine Tabellenkalkulation (Excel usw.). + +Fortschritt und verstrichene Zeit werden in der Statusleiste am unteren Rand des Fensters als `... % completed. Elapsed time: ... sec` angezeigt. Wenn die Analyse abgeschlossen ist, werden die Ergebnisse für 2θ, Netzebenenabstand (d-Wert), FWHM und Intensität gemeinsam in die Zwischenablage kopiert. + +!!! tip "Zwei Anpassungen pro Profil" + Um eine stabile Konvergenz zu erzielen, wird die Anpassung nach der Methode der kleinsten Quadrate für jedes Profil zweimal durchgeführt, bevor das Ergebnis erfasst wird. + +## Analyseoptionen + +Die Steuerelemente rund um die Schaltfläche `Ausführen` regeln den Analysebereich und die Behandlung von Ausreißern. + +| Option | Beschreibung | +| --- | --- | +| `Analyse ab der angegebenen Nummer ausführen (Hinweis: die erste ist 0)` | Wenn aktiviert, beginnt die Analyse bei der im Feld rechts eingestellten Profilnummer statt beim ersten Profil. Das erste Profil hat die Nummer 0. | +| `Schleife` | Beim Start ab einer Nummer werden nach Erreichen des Endes auch die übersprungenen früheren Profile (0 … Start − 1) verarbeitet, mit Umlauf, sodass die gesamte Serie analysiert wird. Nur verfügbar, wenn die Startnummer aktiviert ist. | +| `Toleranzfaktor (gibt NaN aus, wenn die Volumenänderung diesen Wert bei der seriellen Analyse überschreitet)` | Wenn aktiviert, wird eine Anpassung verworfen (Ausgabe `NaN` für diese Zeile), wenn sich das verfeinerte Zellvolumen vom Anfangswert um mehr als den Wert (in %) rechts ändert. Dadurch werden Ausreißer, die durch eine fehlgeschlagene Anpassung entstehen, automatisch verworfen. | + +## Ausgabe-Registerkarten + +Jede Registerkarte ist eine Tabelle für eine Ausgabegröße. Jede Zeile entspricht einem Profil (dem Profilnamen), und jede Spalte entspricht einer ausgewählten Beugungslinie (hkl-Index oder `Peak No.` bei einem flexiblen Kristall). Die Tabellen werden als tabulatorgetrennter Text gehalten und beim `Kopieren` oder `Speichern` in kommagetrennte Werte (CSV) umgewandelt. + +### 2θ (°) + +![Registerkarte 2θ](../assets/cap-de-auto/FormSequentialAnalysis.tabControl.tabPage2theta.png) + +Die angepasste Peak-Position in 2θ (Grad) für jedes Profil und jede Beugungslinie. + +### d-Wert (Å) + +![Registerkarte d-Wert](../assets/cap-de-auto/FormSequentialAnalysis.tabControl.tabPageDspacing.png) + +Der Netzebenenabstand d in Å, berechnet aus jeder Peak-Position. Er wird aus der Wellenlänge und 2θ durch \( d = \dfrac{\lambda}{2\sin\theta} \) ermittelt. + +### FWHM (Grad) + +![Registerkarte FWHM](../assets/cap-de-auto/FormSequentialAnalysis.tabControl.tabPageFWHM.png) + +Die Halbwertsbreite (FWHM) jedes Peaks in 2θ-Grad, mit der Sie verfolgen können, wie sich die Peak-Breiten ändern. + +### Intensität + +![Registerkarte Intensität](../assets/cap-de-auto/FormSequentialAnalysis.tabControl.tabPageIntensity.png) + +Die integrierte Intensität (Fläche) jedes Peaks, nützlich zur Verfolgung von Intensitätsänderungen, die mit Phasenübergängen oder Texturänderungen einhergehen. + +### Gitterkonstanten (Å, °) + +![Registerkarte Gitterkonstanten](../assets/cap-de-auto/FormSequentialAnalysis.tabControl.tabPageCellConstants.png) + +Das verfeinerte Elementarzellvolumen `V`, die Zellkanten `A`, `B`, `C` (Å), die Achsenwinkel `Alpha`, `Beta`, `Gamma` (°) und der geschätzte Fehler jeder Größe (die `_err`-Spalten) für jedes Profil. + +### Druck (GPa) + +![Registerkarte Druck](../assets/cap-de-auto/FormSequentialAnalysis.tabControl.tabPagePressure.png) + +Der aus den Gitterkonstanten jedes Profils mithilfe einer [Zustandsgleichung](5-equation-of-states.md) abgeleitete Druck. Wenn im Fenster `Equation of State` ein Druckstandard wie Gold, Pt, NaCl (B1/B2), MgO, Corundum, Ar, Re, Mo oder Pb ausgewählt ist, erscheint eine Spalte pro Forscher (pro berichteter Skala). Ist kein Standard ausgewählt, wird der Druck aus der dem Zielkristall zugewiesenen Zustandsgleichung berechnet. + +### Singh-Gleichung + +![Registerkarte Singh-Gleichung](../assets/cap-de-auto/FormSequentialAnalysis.tabControl.tabPageSingh.png) + +Die Ergebnisse von Singhs Analyse von einachsiger Spannung / Gitterverzerrung. Die abschließende Zahl jedes Profilnamens wird als Azimutwinkel \( \psi \) (Grad) interpretiert, und für jeden Reflex wird die Beziehung zwischen Azimut und d-Wert nach der Methode der kleinsten Quadrate (Levenberg–Marquardt) angepasst. Für jeden Reflex ergeben sich der spannungsfreie Netzebenenabstand `d0`, der Azimut der maximalen Verzerrung `Ψmax` und eine zur Spannung proportionale Größe `t/6Ghkl` (das Verhältnis der Differenzspannung \( t \) zum Schubmodul \( G_{hkl} \)). Die angepassten Kurven werden außerdem im Diagramm auf der Registerkarte gezeichnet. + +!!! note "Wann die Singh-Gleichung gilt" + Diese Registerkarte arbeitet mit einer Serie im „Spannungsanalyse-Modus", deren Profilnamen auf `...-whole` enden. Jeder Profilname muss einen Azimutwinkel als abschließenden Bestandteil tragen (zum Beispiel `...-30`). Bei einer gewöhnlichen Serie wird diese Registerkarte nicht aktualisiert. + +Der durch die Singh-Gleichung ausgedrückte azimutabhängige Netzebenenabstand lautet näherungsweise + +$$ d(\psi) = d_0 \left[ 1 + \alpha - 3\,\alpha \left( 1 - \frac{\lambda^2}{4 d^2} \right) \cos^2(\psi - \psi_{\max}) \right] $$ + +wobei \( \alpha \) `t/6Ghkl` entspricht und \( \psi_{\max} \) der Azimut der maximalen Verzerrung ist. + +## Exportieren der Ergebnisse + +| Aktion | Beschreibung | +| --- | --- | +| `Kopieren` | Kopiert die aktuell angezeigte Registerkarte als CSV (kommagetrennt) in die Zwischenablage. | +| `Speichern` | Speichert die aktuell angezeigte Registerkarte als CSV-Datei (Dateiname in einem Dialog gewählt). | + +### Automatisches Speichern + +Jede Registerkarte hat ein Kontrollkästchen `Autom. speichern`, sodass die entsprechende Größe nach `Ausführen` automatisch in eine CSV-Datei geschrieben wird. Das Ziel wird unter `Speicherverzeichnis` angezeigt und mit der Schaltfläche `Festlegen` gewählt. Der Dateiname wird aus dem gemeinsamen Teil der Profilnamen gebildet, mit einem Suffix pro Größe: `_2theta.csv`, `_d.csv`, `_fwhm.csv`, `_intensity.csv`, `_cell.csv`, `_pressure.csv` oder `_Singh.csv`. + +!!! tip "Festlegen des Zielordners" + Ist das automatische Speichern aktiviert, aber der Zielordner nicht festgelegt (existiert nicht), öffnet sich beim Drücken von `Ausführen` ein Dialog zur Ordnerauswahl. + +## Verwendung aus einem Makro + +Jede Ausgabe der sequentiellen Analyse ist auch aus einem Makro (Python-Skript) verfügbar. Diese entsprechen der Klasse `PDI.Sequential` in [Makro](8-macro.md). + +| Makrofunktion | Zugehörige Registerkarte | +| --- | --- | +| `PDI.Sequential.Open()` / `Close()` | Fenster öffnen / schließen | +| `PDI.Sequential.Execute()` | Sequentielle Analyse ausführen | +| `PDI.Sequential.GetCSV_2theta()` | 2θ | +| `PDI.Sequential.GetCSV_D()` | d-Wert | +| `PDI.Sequential.GetCSV_FWHM()` | FWHM | +| `PDI.Sequential.GetCSV_Intensity()` | Intensität | +| `PDI.Sequential.GetCSV_CellConstants()` | Gitterkonstanten | +| `PDI.Sequential.GetCSV_Pressure()` | Druck | +| `PDI.Sequential.GetCSV_Singh()` | Singh-Gleichung | + +Jede `GetCSV_...()` gibt die zugehörige Registerkarte als CSV-String zurück. `PDI.Sequential.Directory` liest/setzt den Zielordner, und in Kombination mit `PDI.File.SaveText(...)` werden die Ergebnisse in Dateien geschrieben. Siehe [Makro](8-macro.md) für Einzelheiten. diff --git a/docs/src/de/8-macro.md b/docs/src/de/8-macro.md new file mode 100644 index 0000000..8f04a23 --- /dev/null +++ b/docs/src/de/8-macro.md @@ -0,0 +1,247 @@ + +# Makro + +Die meisten Operationen in PDIndexer lassen sich mit der **Makro**-Funktion automatisieren. Makros sind Python-Skripte, die in [IronPython](https://ironpython.net/) (einer Python-Implementierung, die auf .NET läuft) geschrieben und in einem eigenen Makro-Editor-Fenster bearbeitet und ausgeführt werden. Verwenden Sie sie, um wiederkehrende Aufgaben zu automatisieren, mehrere Dateien stapelweise zu verarbeiten und Ergebnisse in großen Mengen als CSV- oder Bilddateien zu exportieren. + +![Makro-Editor-Fenster](../assets/cap-de-auto/FormMacro.png) + +!!! note "Grundkenntnisse in Python" + Makros akzeptieren die Standard-Python-Syntax (`for`-Schleifen, `if`/`else`, Listen, Funktionen usw.) direkt. Diese Seite erklärt die Sprache Python selbst nicht. Die PDIndexer-spezifische Funktionalität wird über das unten beschriebene `PDI`-Objekt aufgerufen. + +## Den Makro-Editor öffnen + +Wählen Sie in der Menüleiste des Hauptfensters **Makro → Editor**, um das Makro-Editor-Fenster (mit dem Titel `Macro`) zu öffnen. + +Im Editor erstellte und gespeicherte Makros werden außerdem mit ihrem Namen im Menü **Makro** aufgelistet, sodass Sie sie direkt aus dem Menü ausführen können. Die Makroliste wird beim Beenden von PDIndexer automatisch gespeichert und beim nächsten Start wiederhergestellt. + +## Aufbau des Editor-Fensters + +Das Editor-Fenster besteht aus den folgenden Bereichen. + +| Bereich | Beschreibung | +| --- | --- | +| Makroliste (links) | Eine Liste der gespeicherten Makronamen. Klicken Sie auf einen Eintrag, um dieses Makro in den Editor rechts zu laden. | +| Code-Editor (Mitte) | Der Bereich, in dem Sie das Python-Skript eingeben. Er unterstützt eine Zeilennummern-Leiste, automatisches Einrücken, Eingabevervollständigung (Autovervollständigung) und Funktions-Tooltips. | +| Funktionsreferenztabelle | Eine Tabelle aller unter `PDI` verfügbaren Funktionen. Doppelklicken Sie auf eine Zelle, um diesen Funktionsnamen an der Cursorposition in den Code einzufügen. | +| Debug-Panel (rechts) | Zeigt die Variablennamen und -werte am aktuellen Punkt während der Schrittausführung an. | +| Statusleiste | Zeigt die aktuelle Cursorposition (`Line` / `Col`) an. | + +### Schaltflächen zur Listenbearbeitung + +Verwenden Sie die folgenden Schaltflächen, um die Makroliste zu bearbeiten. + +| Schaltfläche | Aktion | +| --- | --- | +| `Add` | Fügt den aktuellen Code unter dem im Namensfeld eingegebenen Namen zur Liste hinzu (fordert zum Überschreiben auf, falls der Name bereits existiert). | +| `Replace` | Ersetzt das in der Liste ausgewählte Makro durch den aktuellen Code. | +| `Delete` | Entfernt das ausgewählte Makro aus der Liste. | +| `↑` / `↓` | Verschiebt das ausgewählte Makro innerhalb der Liste nach oben oder unten. | +| `Show samples` | Schaltet die Anzeige der integrierten Beispielmakros um (siehe unten). | + +!!! tip "Speichern und Laden" + Makros können in einzelnen `.mcr`-Dateien gespeichert und daraus geladen werden. Ziehen Sie eine `.mcr`-Datei per Drag-and-drop auf das Editor-Fenster, um ihren Inhalt zu laden. Das Drücken von `Ctrl+S` nach dem Bearbeiten überschreibt das aktuell ausgewählte Makro. + +## Ein Makro ausführen + +Führen Sie das Makro über die Schaltflächen am unteren Rand des Code-Editors aus. + +| Schaltfläche | Aktion | +| --- | --- | +| `Run macro` | Führt das Makro normal vollständig durch. | +| `Step by step` | Führt das Makro Zeile für Zeile aus. Es hält vor jeder Zeile an und zeigt die aktuellen Variablenwerte im Debug-Panel rechts an. | +| `Next step (F10)` | Geht während der Schrittausführung zur nächsten Zeile weiter (die Taste `F10` funktioniert ebenfalls). | +| `Stop` | Bricht die Ausführung ab. Der Abbruch ist nur während der Ausführung im Modus `Step by step` wirksam. | + +!!! warning "print() ist nicht verfügbar" + Der Makro-Editor besitzt keine Standardausgabe-Konsole, daher wird die Ausgabe von `print()` nicht angezeigt. Um Variablenwerte zu überprüfen, führen Sie das Makro im Modus `Step by step` aus und beobachten Sie die Wertänderungen im Debug-Panel. + +### Beispielmakros + +Wenn Sie die Schaltfläche `Show samples` aktivieren, werden die integrierten Beispielmakros in der Liste angezeigt (schreibgeschützt). Die Beispiele werden in der aktuellen UI-Sprache (Englisch/Japanisch) angezeigt. Verwenden Sie sie als Referenz, wenn Sie eigene Makros schreiben. Die integrierten Beispiele sind: + +| Name | Inhalt | +| --- | --- | +| 01. Basic loop and if | Grundlagen von `for`-Schleifen und `if`/`else` | +| 02. Math functions | Verwendung des Moduls `math` (`pi`, `sin`, `sqrt`, `exp`, `log` usw.) | +| 03. Drawing view setup | Festlegen des Anzeigebereichs mit `PDI.Drawing.SetBounds` | +| 04. Load profiles and crystals | `PDI.File.ReadProfiles` / `ReadCrystals` | +| 05. Inspect crystal cell constants | Auslesen von Gitterkonstanten, Volumen und Druck über `PDI.Crystal` | +| 06. Scan crystal list | Schleife über alle Einträge von `PDI.CrystalList` | +| 07. Average multiple profiles | `PDI.ProfileOperator.Average` | +| 08. Fitting workflow | Eine vollständige `PDI.Fitting`-Sequenz | +| 09. Sequential analysis and export | Ausführen von `PDI.Sequential` und Exportieren als CSV | +| 10. Save metafile series per profile | Stapelweises Speichern je einer EMF pro Profil | + +!!! note "Das Modul math ist vorab importiert" + `import math` wird beim Start des Editors automatisch ausgeführt, sodass Sie das Modul `math` direkt verwenden können, z. B. `math.sqrt(2)`, ohne eine explizite `import`-Anweisung. + +--- + +## Funktionsreferenz + +Die gesamte PDIndexer-spezifische Funktionalität wird über die Klassen unterhalb des Wurzelobjekts `PDI` aufgerufen. `PDI` ist im Makro-Gültigkeitsbereich bereits verfügbar, sodass kein `import` erforderlich ist. + +Jede der folgenden Tabellen ist aus den `[Help]`-Attributen im Quellcode übernommen. Dieselbe Liste erscheint in der Funktionsreferenztabelle innerhalb des Editor-Fensters sowie in [Abschnitt 6 des Web-Handbuchs](https://yseto.net/soft/pdi/pdi_06). + +!!! note "Notation" + In der Signaturspalte bezeichnet `(get/set)` eine les- und schreibbare Eigenschaft und `(get)` eine schreibgeschützte Eigenschaft. Ein Argument mit `= value` ist ein Standardargument und kann weggelassen werden. + +### PDI (Wurzel) + +| Mitglied | Signatur | Beschreibung | +| --- | --- | --- | +| `Sleep` | `Sleep(int millisec)` | Pausiert die Makroausführung für die angegebene Anzahl von Millisekunden. | +| `Obj` | `Obj (get/set)` | Ruft Objekte ab bzw. setzt sie, die von einem anderen Programm übergeben wurden (prozessübergreifende Argumente). | + +### PDI.File — Datei-Ein-/Ausgabe + +| Mitglied | Signatur | Beschreibung | +| --- | --- | --- | +| `GetDirectoryPath` | `GetDirectoryPath(string filename = "")` | Ruft einen Verzeichnispfad ab (mit abschließendem Backslash). Wird `filename` weggelassen, öffnet sich ein Ordnerauswahldialog. Andernfalls wird der Verzeichnisanteil von `filename` zurückgegeben. | +| `GetFileName` | `GetFileName()` | Öffnet einen Dateiauswahldialog und gibt den vollständigen Pfad der gewählten Datei zurück. Gibt eine leere Zeichenkette zurück, wenn der Benutzer abbricht. | +| `GetFileNames` | `GetFileNames()` | Öffnet einen Dateidialog mit Mehrfachauswahl und gibt die vollständigen Pfade der gewählten Dateien zurück. Gibt ein leeres Array zurück, wenn der Benutzer abbricht. | +| `ReadProfiles` | `ReadProfiles(string filename)` | Liest Profildaten aus der angegebenen Datei. Wird `filename` weggelassen (oder existiert nicht), öffnet sich ein Dateiauswahldialog. | +| `SaveProfiles` | `SaveProfiles(string filename)` | Speichert Profildaten in die angegebene Datei. Wird `filename` weggelassen, öffnet sich ein Speicherdialog. | +| `ReadCrystals` | `ReadCrystals(string filename)` | Liest Kristalldaten aus der angegebenen Datei. Wird `filename` weggelassen (oder existiert nicht), öffnet sich ein Dateiauswahldialog. | +| `SaveCrystals` | `SaveCrystals(string filename)` | Speichert Kristalldaten in die angegebene Datei. Wird `filename` weggelassen, öffnet sich ein Speicherdialog. | +| `SaveMetafile` | `SaveMetafile(string filename)` | Speichert das aktuelle Muster als Windows-Metafile (`.emf`). Wird `filename` weggelassen, öffnet sich ein Speicherdialog. | +| `SaveText` | `SaveText(string text, string filename)` | Speichert den angegebenen Textinhalt in eine `.txt`-Datei. Wird `filename` weggelassen, öffnet sich ein Speicherdialog. | + +### PDI.Drawing — Zeichenansicht + +| Mitglied | Signatur | Beschreibung | +| --- | --- | --- | +| `MaxX` | `MaxX (get/set)` | Ruft die Obergrenze der X-Achse ab bzw. setzt sie (der größte Wert, den die Achse annehmen kann, nicht die aktuelle Ansicht). | +| `MinX` | `MinX (get/set)` | Ruft die Untergrenze der X-Achse ab bzw. setzt sie (der kleinste Wert, den die Achse annehmen kann, nicht die aktuelle Ansicht). | +| `MaxY` | `MaxY (get/set)` | Ruft die Obergrenze der Y-Achse ab bzw. setzt sie (der größte Wert, den die Achse annehmen kann, nicht die aktuelle Ansicht). | +| `MinY` | `MinY (get/set)` | Ruft die Untergrenze der Y-Achse ab bzw. setzt sie (der kleinste Wert, den die Achse annehmen kann, nicht die aktuelle Ansicht). | +| `EndX` | `EndX (get/set)` | Ruft den rechten Rand (das Ende) der X-Achse in der aktuellen Zeichenansicht ab bzw. setzt ihn. | +| `StartX` | `StartX (get/set)` | Ruft den linken Rand (den Anfang) der X-Achse in der aktuellen Zeichenansicht ab bzw. setzt ihn. | +| `EndY` | `EndY (get/set)` | Ruft den oberen Rand (das Ende) der Y-Achse in der aktuellen Zeichenansicht ab bzw. setzt ihn. | +| `StartY` | `StartY (get/set)` | Ruft den unteren Rand (den Anfang) der Y-Achse in der aktuellen Zeichenansicht ab bzw. setzt ihn. | +| `SetBounds` | `SetBounds(double startX, double endX, double startY, double endY)` | Legt die Zeichenansicht durch Angabe der vier Ränder (StartX, EndX, StartY, EndY) fest. | + +### PDI.Crystal — Ausgewählter Kristall + +Die Gitterkonstanten `CellA`–`CellC` sind in \( \mathrm{\AA} \) angegeben, und `CellAlpha`–`CellGamma` in Grad (deg). + +| Mitglied | Signatur | Beschreibung | +| --- | --- | --- | +| `CellVolume` | `CellVolume (get)` | Ruft das Zellvolumen (\( \mathrm{\AA}^3 \)) des ausgewählten Kristalls ab. Gibt 0 zurück, wenn kein Kristall ausgewählt ist. | +| `Pressure` | `Pressure(double volume = 0)` | Ruft den aus der EOS berechneten Druck (GPa) des ausgewählten Kristalls ab. Ist `volume` gleich 0 (Standard), wird das aktuelle Zellvolumen verwendet. | +| `Name` | `Name (get/set)` | Ruft den Namen des ausgewählten Kristalls ab bzw. setzt ihn. | +| `CellA` | `CellA (get/set)` | Ruft die Gitterkonstante a (\( \mathrm{\AA} \)) des ausgewählten Kristalls ab bzw. setzt sie. | +| `CellB` | `CellB (get/set)` | Ruft die Gitterkonstante b (\( \mathrm{\AA} \)) des ausgewählten Kristalls ab bzw. setzt sie. | +| `CellC` | `CellC (get/set)` | Ruft die Gitterkonstante c (\( \mathrm{\AA} \)) des ausgewählten Kristalls ab bzw. setzt sie. | +| `CellAlpha` | `CellAlpha (get/set)` | Ruft die Gitterkonstante alpha (deg) des ausgewählten Kristalls ab bzw. setzt sie. | +| `CellBeta` | `CellBeta (get/set)` | Ruft die Gitterkonstante beta (deg) des ausgewählten Kristalls ab bzw. setzt sie. | +| `CellGamma` | `CellGamma (get/set)` | Ruft die Gitterkonstante gamma (deg) des ausgewählten Kristalls ab bzw. setzt sie. | + +### PDI.CrystalList — Kristallliste + +| Mitglied | Signatur | Beschreibung | +| --- | --- | --- | +| `Open` | `Open()` | Öffnet das Fenster „Crystal List“. | +| `Close` | `Close()` | Schließt das Fenster „Crystal List“. | +| `Count` | `Count (get)` | Ruft die Gesamtzahl der Kristalle in der Liste ab. | +| `SelectedName` | `SelectedName (get)` | Ruft den Namen des aktuell ausgewählten Kristalls ab. Gibt eine leere Zeichenkette zurück, wenn kein Kristall ausgewählt ist. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Ruft den Index des aktuell ausgewählten Kristalls ab bzw. setzt ihn. | +| `Select` | `Select(int index)` | Wählt den Kristall am angegebenen Index aus. | +| `Check` | `Check(int index = -1, bool state = true)` | Aktiviert oder deaktiviert das Häkchen des Kristalls am angegebenen Index. Ist `index` gleich -1, wird der aktuell ausgewählte Kristall verwendet. | +| `Uncheck` | `Uncheck(int index = -1)` | Deaktiviert das Häkchen des Kristalls am angegebenen Index. Ist `index` gleich -1, wird das Häkchen des aktuell ausgewählten Kristalls deaktiviert. | +| `GetCellVolume` | `GetCellVolume (get)` | Ruft das Zellvolumen (\( \mathrm{\AA}^3 \)) des ausgewählten Kristalls ab. Identisch mit `PDI.Crystal.CellVolume`; aus Gründen der Abwärtskompatibilität beibehalten. | + +### PDI.Profile — Ausgewähltes Profil + +| Mitglied | Signatur | Beschreibung | +| --- | --- | --- | +| `Comment` | `Comment (get/set)` | Ruft den Kommentartext des aktuell ausgewählten Profils ab bzw. setzt ihn. | +| `Name` | `Name (get/set)` | Ruft den Anzeigenamen des aktuell ausgewählten Profils ab bzw. setzt ihn. | + +### PDI.ProfileOperator — Profilarithmetik + +Jedes Profil wird über seinen Index in der Liste angegeben. `output` ist der Name, der dem resultierenden Profil gegeben wird. + +| Mitglied | Signatur | Beschreibung | +| --- | --- | --- | +| `Average` | `Average(int[] indices, string output)` | Berechnet den Mittelwert der Profile, deren Indizes in `indices` aufgeführt sind (z. B. `[1,3,5,9]`). `output` ist der Name, der dem resultierenden Profil gegeben wird. | +| `AddTwoProfiles` | `AddTwoProfiles(int index1, int index2, string output)` | Berechnet profile1 + profile2. Jedes Profil wird über seinen Index angegeben. `output` ist der Name, der dem resultierenden Profil gegeben wird. | +| `SubtractTwoProfiles` | `SubtractTwoProfiles(int index1, int index2, string output)` | Berechnet profile1 − profile2. Jedes Profil wird über seinen Index angegeben. `output` ist der Name, der dem resultierenden Profil gegeben wird. | +| `MultiplyTwoProfiles` | `MultiplyTwoProfiles(int index1, int index2, string output)` | Berechnet profile1 × profile2. Jedes Profil wird über seinen Index angegeben. `output` ist der Name, der dem resultierenden Profil gegeben wird. | +| `DivideTwoProfiles` | `DivideTwoProfiles(int index1, int index2, string output)` | Berechnet profile1 ÷ profile2. Jedes Profil wird über seinen Index angegeben. `output` ist der Name, der dem resultierenden Profil gegeben wird. | + +### PDI.ProfileList — Profilliste + +| Mitglied | Signatur | Beschreibung | +| --- | --- | --- | +| `Open` | `Open()` | Öffnet das Fenster „Profile List“. | +| `Close` | `Close()` | Schließt das Fenster „Profile List“. | +| `DeleteAll` | `DeleteAll()` | Löscht alle Profile aus der Liste (ohne Bestätigungsdialog). | +| `Delete` | `Delete(int index)` | Löscht das Profil am angegebenen Index. | +| `Count` | `Count (get)` | Ruft die Gesamtzahl der Profile in der Liste ab. | +| `SelectedName` | `SelectedName (get)` | Ruft den Namen des aktuell ausgewählten Profils ab. Gibt eine leere Zeichenkette zurück, wenn kein Profil ausgewählt ist. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Ruft den Index des aktuell ausgewählten Profils ab bzw. setzt ihn. | +| `Select` | `Select(int index)` | Wählt das Profil am angegebenen Index aus. | +| `Check` | `Check(int index = -1, bool state = true)` | Aktiviert oder deaktiviert das Häkchen des Profils am angegebenen Index. Ist `index` gleich -1, wird das aktuell ausgewählte Profil verwendet. | +| `Uncheck` | `Uncheck(int index = -1)` | Deaktiviert das Häkchen des Profils am angegebenen Index. Ist `index` gleich -1, wird das Häkchen des aktuell ausgewählten Profils deaktiviert. | +| `CheckAll` | `CheckAll()` | Aktiviert das Häkchen jedes Profils in der Liste. | +| `UncheckAll` | `UncheckAll()` | Deaktiviert das Häkchen jedes Profils in der Liste. | + +### PDI.Fitting — Peak-Anpassung + +Bedient das Fenster [Beugungspeak-Anpassung](6-fitting-diffraction-peaks.md). + +| Mitglied | Signatur | Beschreibung | +| --- | --- | --- | +| `Open` | `Open()` | Öffnet das Fenster „Fitting peaks“. | +| `Close` | `Close()` | Schließt das Fenster „Fitting peaks“. | +| `Apply` | `Apply()` | Wendet die optimierten Gitterkonstanten auf den ausgewählten Kristall an (entspricht dem Klicken auf die Schaltfläche `Confirm` im Anpassungsfenster). | +| `Check` | `Check(int index = -1, bool state = true)` | Aktiviert oder deaktiviert das Häkchen der Gitterebene am angegebenen Index. Ist `index` gleich -1, wird die aktuell ausgewählte Ebene verwendet. | +| `Uncheck` | `Uncheck(int index = -1)` | Deaktiviert das Häkchen der Gitterebene am angegebenen Index. Ist `index` gleich -1, wird das Häkchen der aktuell ausgewählten Ebene deaktiviert. | +| `Select` | `Select(int index)` | Wählt die Gitterebene am angegebenen Index aus. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Ruft den Index der aktuell ausgewählten Gitterebene ab bzw. setzt ihn. | +| `Range` | `Range(double range)` | Legt den Peak-Suchbereich für die aktuell ausgewählte Gitterebene fest (in derselben Einheit wie die X-Achse). | + +### PDI.Sequential — Sequentielle Analyse + +Bedient das Fenster [Sequentielle Analyse](7-sequential-analysis.md). Die CSV-Getter geben die Ergebnisse der zuletzt durchgeführten sequentiellen Analyse als CSV-Zeichenkette zurück. + +| Mitglied | Signatur | Beschreibung | +| --- | --- | --- | +| `Directory` | `Directory (get/set)` | Ruft den vollständigen Verzeichnispfad ab bzw. setzt ihn, in dem die Ergebnisse der sequentiellen Analyse gespeichert werden. | +| `Open` | `Open()` | Öffnet das Fenster „Sequential Analysis“. | +| `Close` | `Close()` | Schließt das Fenster „Sequential Analysis“. | +| `Execute` | `Execute()` | Führt die sequentielle Analyse für alle markierten Profile aus. | +| `GetCSV_2theta` | `GetCSV_2theta()` | Ruft die 2-theta-Ergebnisse der zuletzt durchgeführten sequentiellen Analyse als CSV-Zeichenkette ab. | +| `GetCSV_D` | `GetCSV_D()` | Ruft die Netzebenenabstand-Ergebnisse (d-Wert) der zuletzt durchgeführten sequentiellen Analyse als CSV-Zeichenkette ab. | +| `GetCSV_FWHM` | `GetCSV_FWHM()` | Ruft die FWHM-Ergebnisse der zuletzt durchgeführten sequentiellen Analyse als CSV-Zeichenkette ab. | +| `GetCSV_Intensity` | `GetCSV_Intensity()` | Ruft die Peak-Intensitäts-Ergebnisse der zuletzt durchgeführten sequentiellen Analyse als CSV-Zeichenkette ab. | +| `GetCSV_CellConstants` | `GetCSV_CellConstants()` | Ruft die Gitterkonstanten-Ergebnisse der zuletzt durchgeführten sequentiellen Analyse als CSV-Zeichenkette ab. | +| `GetCSV_Pressure` | `GetCSV_Pressure()` | Ruft die Druck-Ergebnisse der zuletzt durchgeführten sequentiellen Analyse als CSV-Zeichenkette ab. | +| `GetCSV_Singh` | `GetCSV_Singh()` | Ruft die Ergebnisse der Singh-Gleichung der zuletzt durchgeführten sequentiellen Analyse als CSV-Zeichenkette ab. | +| `AutoSave2theta` | `AutoSave2theta (get/set)` | Ruft ab bzw. setzt, ob die 2-theta-Ergebnisse nach jedem Lauf der sequentiellen Analyse automatisch gespeichert werden. | +| `AutoSaveDspacing` | `AutoSaveDspacing (get/set)` | Ruft ab bzw. setzt, ob die Netzebenenabstand-Ergebnisse (d-Wert) nach jedem Lauf der sequentiellen Analyse automatisch gespeichert werden. | +| `AutoSaveFWHM` | `AutoSaveFWHM (get/set)` | Ruft ab bzw. setzt, ob die FWHM-Ergebnisse nach jedem Lauf der sequentiellen Analyse automatisch gespeichert werden. | +| `AutoSaveIntensity` | `AutoSaveIntensity (get/set)` | Ruft ab bzw. setzt, ob die Peak-Intensitäts-Ergebnisse nach jedem Lauf der sequentiellen Analyse automatisch gespeichert werden. | +| `AutoSaveCellConstants` | `AutoSaveCellConstants (get/set)` | Ruft ab bzw. setzt, ob die Gitterkonstanten-Ergebnisse nach jedem Lauf der sequentiellen Analyse automatisch gespeichert werden. | +| `AutoSavePressure` | `AutoSavePressure (get/set)` | Ruft ab bzw. setzt, ob die Druck-Ergebnisse nach jedem Lauf der sequentiellen Analyse automatisch gespeichert werden. | +| `AutoSaveSingh` | `AutoSaveSingh (get/set)` | Ruft ab bzw. setzt, ob die Ergebnisse der Singh-Gleichung nach jedem Lauf der sequentiellen Analyse automatisch gespeichert werden. | + +## Makro-Beispiel + +Als eines der integrierten Beispiele folgt hier ein Makro, das die sequentielle Analyse ausführt und die Ergebnisse als CSV speichert. + +```python +# Check all profiles, run sequential analysis, then obtain 2-theta / d-spacing / +# cell-constant / pressure results as CSV strings and save each to a file. +PDI.ProfileList.CheckAll() +PDI.Sequential.Open() +PDI.Sequential.Execute() +dir_path = PDI.File.GetDirectoryPath() +PDI.File.SaveText(PDI.Sequential.GetCSV_2theta(), dir_path + "seq_2theta.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_D(), dir_path + "seq_d.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_CellConstants(), dir_path + "seq_cell.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_Pressure(), dir_path + "seq_pressure.csv") +``` + +Die übrigen Beispiele können Sie über die Schaltfläche `Show samples` im Editor durchsehen. diff --git a/docs/src/de/appendix/algorithms.md b/docs/src/de/appendix/algorithms.md new file mode 100644 index 0000000..9214977 --- /dev/null +++ b/docs/src/de/appendix/algorithms.md @@ -0,0 +1,247 @@ + +# Algorithmen + +Diese Seite skizziert die wichtigsten numerischen Algorithmen, die PDIndexer intern verwendet. Sie ist eine migrierte und neu strukturierte Fassung des erläuternden PDF (`PDIndexerAlgorithm.pdf`), das früher der Distribution beigelegt war. Ziel ist es, zu vermitteln, *was minimiert wird und wie es gelöst wird*, anstatt vollständige mathematische Strenge zu bieten. + +Drei Themen werden behandelt: + +1. [Verfeinerung der Gitterkonstanten](#lattice-refinement) — lineare Methode der kleinsten Quadrate +2. [Peak-Anpassung](#peak-fitting) — nichtlineare Methode der kleinsten Quadrate nach dem Marquardt-Verfahren sowie die Profilfunktionen +3. [Herleitung des kubischen Splines](#cubic-spline) — Untergrundkurve + +Zur Theorie der Zustandsgleichungen (EOS) siehe [Zustandsgleichungen](../5-equation-of-states.md). + +--- + +## Verfeinerung der Gitterkonstanten {#lattice-refinement} + +### Verallgemeinerte lineare Methode der kleinsten Quadrate + +Gegeben \( n \) Sätze von Beobachtungen \( (X^1_1, X^2_1, \dots, X^m_1, Z_1),\ (X^1_2, X^2_2, \dots, X^m_2, Z_2),\ \dots,\ (X^1_n, X^2_n, \dots, X^m_n, Z_n) \), wird die Anpassung der linearen Beobachtungsgleichung + +$$Z = a^1 X^1 + a^2 X^2 + \dots + a^m X^m$$ + +über die \( m \) Parameter \( (a^1, a^2, \dots, a^m) \) durch Minimierung der Summe der quadrierten Residuen erreicht. In Matrixform, + +$$ +\mathbf{a}=\begin{pmatrix}a^1\\ \vdots\\ a^m\end{pmatrix},\quad +X=\begin{pmatrix}X^1_1 & X^2_1 & \cdots & X^m_1\\ X^1_2 & X^2_2 & \cdots & X^m_2\\ \vdots & & & \vdots\\ X^1_n & X^2_n & \cdots & X^m_n\end{pmatrix},\quad +Y=\begin{pmatrix}Y_1\\ \vdots\\ Y_n\end{pmatrix},\quad +W=\begin{pmatrix}W_1 & 0 & \cdots & 0\\ 0 & W_2 & & \\ \vdots & & \ddots & \\ 0 & & & W_n\end{pmatrix} +$$ + +wobei \( W \) eine Diagonalmatrix der Gewichte ist. Die Minimierung der gewichteten Quadratsumme + +$$\Delta^2 = (X\mathbf{a}-Y)^{\mathsf{T}}\,W\,(X\mathbf{a}-Y)$$ + +durch Nullsetzen ihrer Ableitung nach \( \mathbf{a} \), + +$$\delta\Delta^2 = 2\,\delta\mathbf{a}^{\mathsf{T}}\left(X^{\mathsf{T}}W X\,\mathbf{a} - X^{\mathsf{T}}W Y\right) = 0,$$ + +ergibt die Lösung + +$$\mathbf{a} = (X^{\mathsf{T}}W X)^{-1}\,X^{\mathsf{T}}W Y.$$ + +### Anpassung des reziproken metrischen Tensors + +Bei der Verfeinerung der Gitterkonstanten hängt die Beobachtungsgleichung vom Kristallsystem ab, doch im allgemeinsten (triklinen) Fall wird die Beziehung zwischen dem Netzebenenabstand \( d \) und den Indizes \( (h,k,l) \), + +$$\left(\frac{1}{d}\right)^2 = h^2 a^{*2} + k^2 b^{*2} + l^2 c^{*2} + 2kl\,b^*c^*\cos\alpha^* + 2lh\,c^*a^*\cos\beta^* + 2hk\,a^*b^*\cos\gamma^*,$$ + +als lineares Modell behandelt: + +$$ +\mathbf{a}=\begin{pmatrix}a^*a^*\\ b^*b^*\\ c^*c^*\\ 2b^*c^*\cos\alpha^*\\ 2c^*a^*\cos\beta^*\\ 2a^*b^*\cos\gamma^*\end{pmatrix},\quad +X=\begin{pmatrix}h_1h_1 & k_1k_1 & l_1l_1 & k_1l_1 & l_1h_1 & h_1k_1\\ \vdots & & & & & \vdots\\ h_nh_n & k_nk_n & l_nl_n & k_nl_n & l_nh_n & h_nk_n\end{pmatrix},\quad +Y=\begin{pmatrix}(1/d_1)^2\\ \vdots\\ (1/d_n)^2\end{pmatrix} +$$ + +wobei \( a^*, b^*, \dots \) die reziproken Gitterkonstanten sind. Löst man dies mit der obigen linearen Methode der kleinsten Quadrate, erhält man die Komponenten des reziproken metrischen Tensors, aus denen die Gitterkonstanten folgen. + +### Wahl der Gewichte + +Das Gewicht hängt vom Fehler ab. Unter der Annahme, dass der Fehler nur im Beugungswinkel \( 2\theta \) liegt, ist die Antwort von \( G = (1/d)^2 = 4\sin^2\theta/\lambda^2 \) auf \( \theta \) + +$$\frac{\partial G}{\partial\theta} = \frac{4\sin(2\theta)}{\lambda^2},$$ + +sodass eine Änderung \( \delta\theta \) den Wert \( (1/d)^2 \) um \( \dfrac{4\sin(2\theta)}{\lambda^2}\delta\theta \) verschiebt. Daher ist \( 1/\sin^2(2\theta) \) (der Kehrwert des quadrierten Fehlers) ein geeignetes Gewicht für \( (1/d)^2 \): + +$$ +W=\begin{pmatrix} +1/\sin^2(2\theta_1) & 0 & \cdots & 0\\ +0 & 1/\sin^2(2\theta_2) & & \\ +\vdots & & \ddots & \\ +0 & & & 1/\sin^2(2\theta_n) +\end{pmatrix}. +$$ + +Hier stellt \( 1/\sin^2(2\theta) \) nur das *Verhältnis* der inversen Varianzen der Punkte dar, nicht deren absoluten Wert, dennoch wird das Optimum weiterhin gefunden: In \( (X^{\mathsf{T}}W X)^{-1} X^{\mathsf{T}}W Y \) tritt der Faktor \( W \) zweimal auf, sodass sich die absolute Skala herauskürzt. + +### Parameterfehler + +Die Fehler (Varianzen) von \( \mathbf{a} \) ergeben sich aus der Diagonale von \( (X^{\mathsf{T}}W X)^{-1} \), doch da \( W \) nur bis auf ein Verhältnis festgelegt wurde, muss die absolute Skala separat bestimmt werden. Unter Verwendung der Definition der Varianz, + +$$N - P = \sum_{i=1}^{n}\frac{\delta_i^2}{s_i}$$ + +(\( N \): Anzahl der Daten, \( P \): Anzahl der Parameter, \( \delta_i \): Residuum des \( i \)-ten Datenpunkts, \( s_i \): Varianz des \( i \)-ten Datenpunkts), wird die Varianzskala aus den erhaltenen Parametern festgelegt als + +$$s = \frac{\sum_{i=1}^{n}(\delta_i^2 w_i)}{N - P},$$ + +und ihre Quadratwurzel ist der Fehler. Dies ist der Fehler der reziproken Gitterkonstanten; um ihn in den Fehler der Gitterkonstanten umzurechnen, ist eine weitere Fehlerfortpflanzung erforderlich, die im Prinzip unkompliziert ist. + +--- + +## Peak-Anpassung {#peak-fitting} + +### Marquardt-Verfahren + +PDIndexer passt Peaks mit dem **Marquardt-Verfahren** (Levenberg–Marquardt) an, einem nichtlinearen iterativen Schema ähnlich dem Newton-Verfahren. Es verbindet schnelle Konvergenz mit Stabilität und findet das Optimum mit ausreichender Genauigkeit. + +Sei die Anpassungsfunktion \( F = F(a_1, a_2, \dots, a_m, X) \) und das Residuum bei den Anfangsparametern \( \mathbf{a}^0 \) + +$$R = \sum_{i=1}^{n}\left[Y_i - F(\mathbf{a}^0, X_i)\right]^2.$$ + +Bilde die \( m\times m \)-Matrix \( \alpha \) und den \( m \)-Vektor \( \beta \) wie folgt. Nur die Diagonale mit \( (1+\lambda) \) zu multiplizieren ist die Kernidee des Marquardt-Verfahrens, wobei \( \lambda \) Stabilität und Konvergenzgeschwindigkeit steuert: + +$$\alpha_{jk} = \sum_{i=1}^{n} w_i\,\frac{\partial F}{\partial a_j}\frac{\partial F}{\partial a_k}\quad(j\neq k),\qquad +\alpha_{jj} = (1+\lambda)\sum_{i=1}^{n} w_i\left(\frac{\partial F}{\partial a_j}\right)^2,$$ + +$$\beta_j = \sum_{i=1}^{n} w_i\left[Y_i - F(\mathbf{a}^0, X_i)\right]\frac{\partial F}{\partial a_j}.$$ + +Die Parameter werden aktualisiert durch + +$$\mathbf{a}' = \mathbf{a}^0 + \alpha^{-1}\boldsymbol{\beta}.$$ + +Berechne das neue Residuum \( R' \) und: + +- wenn \( R' < R \), übernimm die Aktualisierung und verkleinere \( \lambda \) (um einen Faktor von 0,1–0,5); +- wenn \( R' > R \), verwirf die Aktualisierung und vergrößere \( \lambda \) (um einen Faktor von 2–10). + +Wiederhole, bis die Änderung von \( R \) hinreichend klein ist. Für \( \lambda \to 0 \) nähert sich das Verfahren dem quadratisch konvergenten Gauss–Newton-Verfahren an; für großes \( \lambda \) nähert es sich dem steilsten Abstieg entlang des Residuengradienten \( \nabla R \) an. Der kontinuierliche Wechsel zwischen beiden über \( \lambda \) ergibt eine stabile, schnelle Konvergenz. + +### Profilfunktionen + +PDIndexer bietet die **Pseudo-Voigt-Funktion** (eine Mischung aus Gauss- und Lorentz-Funktion), die **Pearson-VII-Funktion** (eine Wahrscheinlichkeitsdichtefunktion) sowie deren asymmetrische Erweiterungen **Split Pseudo Voigt** / **Split Pearson VII**. Im Hinblick auf Geschwindigkeit und Konvergenzstabilität ist Symmetric Pseudo Voigt die Voreinstellung. Alle Funktionen sind auf die Fläche eins normiert. + +**Symmetric Pseudo Voigt** + +$$f(x,\eta,H_k)=\frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4\left(\dfrac{x}{H_k}\right)^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot 2^{-4\left(\frac{x}{H_k}\right)^2}\right)$$ + +**Split Pseudo Voigt (Toraya 1990, modifiziert)** + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_h-\eta_l)(Z-1)}{(1+e^{A})(\eta_h+Z(1-\eta_h))}}\left(\eta_l\,\frac{1}{1+(1+e^{-A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_l)Z\cdot 2^{-4(1+e^{-A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x<0)$$ + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_l-\eta_h)(Z-1)}{(1+e^{-A})(\eta_h+Z(1-\eta_h))}}\left(\eta_h\,\frac{1}{1+(1+e^{A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_h)Z\cdot 2^{-4(1+e^{A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x>0)$$ + +**Symmetric Pearson VII** + +$$f(x,R,H_k)=\frac{2\sqrt{2^{1/R}-1}\,\Gamma(R)}{\sqrt{\pi}\,\Gamma(R-1/2)\,H_k}\left(1+4(2^{1/R}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R}$$ + +**Split Pearson VII (Toraya 1990, modifiziert)** + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{-A})^2(2^{1/R_l}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_l}\quad(x<0)$$ + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{A})^2(2^{1/R_h}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_h}\quad(x>0)$$ + +Die ersten beiden sind symmetrisch um \( x=0 \), während die Split-Formen ihre Gestalt je nach Vorzeichen von \( x \) ändern, um Asymmetrie (etwa einen niederwinkligen Ausläufer) auszudrücken. Im Allgemeinen liefert Pearson VII tendenziell die bessere Anpassung (kleineres Residuum), während Pseudo Voigt tendenziell stabiler konvergiert. + +#### Symbole + +| Symbol | Bedeutung | +| --- | --- | +| \( H_k \) | Halbwertsbreite (FWHM) | +| \( \pi \) | die Kreiszahl | +| \( \eta \) (\( \eta_l, \eta_h \)) | Lorentz-/Gauss-Mischungsverhältnis (niederwinklige / hochwinklige Seite bei Split-Formen) | +| \( \Gamma \) | Gammafunktion | +| \( R \) (\( R_l, R_h \)) | Pearson-Exponent | +| \( A \) | Asymmetrieparameter | +| \( Z \) | Normierungskonstante (\( \sqrt{\pi\ln 2} \)) | + +### Anpassungsfunktion mit Untergrund + +In der Praxis wird die Profilfunktion \( f \) um einen linearen Untergrund erweitert: + +$$F(\theta,\Theta,B_1,B_2) = I\cdot f(\theta-\Theta) + B_1 + B_2(\theta-\Theta)$$ + +(\( I \): integrierte Intensität, \( B_1, B_2 \): linearer Untergrund, \( \Theta \): Peak-Zentrum, \( \theta \): beobachtete Position). Innerhalb eines gegebenen Bereichs werden die Parameter mit dem Marquardt-Verfahren so variiert, dass \( R = \sum (Y - F)^2 \) minimiert wird. + +Die partiellen Ableitungen jeder Funktion sind komplex; das Marquardt-Verfahren verwendet diese analytischen Gradienten. Repräsentative Ausdrücke sind im Folgenden zur Referenz angegeben. + +??? note "Partielle Ableitungen von Symmetric Pseudo Voigt" + + Mit \( u = \dfrac{\theta-\Theta}{H_k} \), + + $$\frac{\partial F}{\partial I} = \frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4u^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \eta} = \frac{2I}{H_k\pi}\left(\frac{1}{1+4u^2}-\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial H_k} = -\frac{2I}{\pi}\left(\eta\,\frac{H_k^2-4(\theta-\Theta)^2}{\{H_k^2+4(\theta-\Theta)^2\}^2}+(1-\eta)\frac{\sqrt{\pi\ln 2}}{H_k^2}\,e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \theta} = \frac{16(\theta-\Theta)I}{H_k^3\pi}\left(\eta\,\frac{1}{(1+4u^2)^2}+(1-\eta)\ln 2\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)+B_2$$ + + $$\frac{\partial F}{\partial B_1} = 1,\qquad \frac{\partial F}{\partial B_2} = \theta-\Theta$$ + +??? note "Partielle Ableitungen von Pearson VII" + + Die einfachen Ableitungen nach Intensität und Untergrund (\( \partial F/\partial I,\ \partial F/\partial B_1,\ \partial F/\partial B_2 \)) werden weggelassen. Das Originaldokument bezeichnet den Pearson-Exponenten sowohl mit \( R \) als auch mit \( m \) (dieselbe Größe). Mit \( u = \dfrac{\theta-\Theta}{H_k} \), + + $$\frac{\partial F}{\partial \Theta} = \frac{8mI(\theta-\Theta)}{H_k^2}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial H_k} = \frac{8mI(\theta-\Theta)^2}{H_k^3}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial m} = \left(1+4(2^{1/R}-1)u^2\right)^{-R}\left(\frac{4\cdot 2^{1/R}(\theta-\Theta)^2\ln 2}{m\left(H_k^2+4(2^{1/R}-1)(\theta-\Theta)^2\right)} - \ln\!\left(1+4(2^{1/R}-1)u^2\right)\right)$$ + +--- + +## Herleitung des kubischen Splines {#cubic-spline} + +PDIndexer verwendet eine kubische Spline-Kurve, um den Untergrund zu zeichnen. Die wahre Form des Untergrunds lässt sich nicht exakt lösen, doch die Software erkennt automatisch die peakfreien Bereiche und verbindet die erkannten Punkte mit einem Spline zur Untergrundkurve. Ein Spline approximiert die Daten gleichmäßig, einschließlich ihrer Ableitungen, und die Approximation verbessert sich, je dichter die Datenpunkte gewählt werden. + +Gegeben \( n \) Punkte \( (X_1,Y_1), (X_2,Y_2), \dots, (X_{n-1},Y_{n-1}), (X_n,Y_n) \), suchen wir eine Kurve, die auf jedem Intervall kubisch ist und so glatt anschließt, dass Wert, Steigung und Krümmung an jedem Punkt übereinstimmen (die beiden Endintervalle \( \{-\infty, X_1\} \) und \( \{X_n, \infty\} \) werden als linear angenommen). + +Sei die Funktion auf dem Intervall \( \{X_{m-1}, X_m\} \) + +$$F_m = a_m X^3 + b_m X^2 + c_m X + d_m.$$ + +**Innere Punkte (\( 2 \le m \le n-1 \)).** Die Stetigkeit von Wert, erster Ableitung und zweiter Ableitung ergibt + +$$F_m(X_m) = a_m X_m^3 + b_m X_m^2 + c_m X_m + d_m = Y_m$$ + +$$F_{m+1}(X_m) = a_{m+1} X_m^3 + b_{m+1} X_m^2 + c_{m+1} X_m + d_{m+1} = Y_m$$ + +$$F_m'(X_m) = 3a_m X_m^2 + 2b_m X_m + c_m = F_{m+1}'(X_m) = 3a_{m+1} X_m^2 + 2b_{m+1} X_m + c_{m+1}$$ + +$$F_m''(X_m) = 6a_m X_m + 2b_m = F_{m+1}''(X_m) = 6a_{m+1} X_m + 2b_{m+1}$$ + +— das heißt, **\( 4n-8 \) Bedingungen**. + +**Anfang (\( m=1 \), linkes Endintervall ist linear):** + +$$F_1(X_1) = c_1 X_1 + d_1 = Y_1$$ + +$$F_2(X_1) = a_2 X_1^3 + b_2 X_1^2 + c_2 X_1 + d_2 = Y_1$$ + +$$F_1'(X_1) = c_1 = F_2'(X_1) = 3a_2 X_1^2 + 2b_2 X_1 + c_2$$ + +$$F_1''(X_1) = F_2''(X_1) = 6a_2 X_1 + 2b_2 = 0$$ + +— **4 Bedingungen**. Das **Ende (\( m=n \))** ergibt ebenso + +$$F_n(X_n) = a_n X_n^3 + b_n X_n^2 + c_n X_n + d_n = Y_n$$ + +$$F_{n+1}(X_n) = c_{n+1} X_n + d_{n+1} = Y_n$$ + +$$F_n'(X_n) = 3a_n X_n^2 + 2b_n X_n + c_n = F_{n+1}'(X_n) = c_{n+1}$$ + +$$F_n''(X_n) = 6a_n X_n + 2b_n = F_{n+1}''(X_n) = 0$$ + +— weitere **4 Bedingungen**. + +Insgesamt bestimmen \( 4n \) Bedingungen \( 4n \) Unbekannte, wodurch sich das Problem auf ein System simultaner Gleichungen reduziert. Schreibt man es als Matrix aus und invertiert sie, lässt es sich leicht lösen. + +--- + +## Verwandte Seiten + +- [6. Beugungspeak-Anpassung](../6-fitting-diffraction-peaks.md) — wie man es in der Praxis verwendet +- [Zustandsgleichungen](../5-equation-of-states.md) — EOS-Theorie wie die Birch–Murnaghan- und Mie–Grüneisen-Gleichungen diff --git a/docs/src/de/appendix/file-formats.md b/docs/src/de/appendix/file-formats.md new file mode 100644 index 0000000..91e2b9f --- /dev/null +++ b/docs/src/de/appendix/file-formats.md @@ -0,0 +1,110 @@ + +# Dateiformate + +Die Dateien, die PDIndexer liest und schreibt, lassen sich in drei Gruppen einteilen: **Profildaten**, **Kristalllisten / Kristallstrukturen** und **Zeichnungsausgabe**. Alle diese Ein-/Ausgabevorgänge werden über das Menü **Datei** des [Hauptfensters](../1-main-window.md) aufgerufen. + +Diese Seite fasst die unterstützten Erweiterungen, die Ein-/Ausgaberichtung und Hinweise in Tabellenform zusammen. + +--- + +## Profildaten + +### Lesen (Read profile(s)) + +Über **Datei → Profil(e) lesen (Read profile(s))** können Sie mehrere Dateien auf einmal laden. Neben PDIndexers eigenem Format `pdi` / `pdi2` werden verschiedene Winkel-gegen-Intensität- (oder Energie-gegen-Intensität-) Text- und Binärformate unterstützt, etwa das `csv` von WinPIP, das `chi` von Fit2D und das `ras` von Rigaku. Auch nicht in der folgenden Liste aufgeführte Formate lassen sich meist lesen: jede einfache Winkel-gegen-Intensität-Textdatei greift auf einen generischen Parser zurück. + +| Erweiterung | Herkunft / Format | Hinweise | +| --- | --- | --- | +| `pdi` / `pdi2` | Natives PDIndexer-Format | Hält das Profil zusammen mit den zugehörigen Informationen (Strahlungsquelle, Wellenlänge, Belichtungszeit usw.) bereit. `pdi2` ist die aktuelle Version. Beim Lesen dieser Dateien wird der Datenkonverter-Dialog nicht angezeigt. | +| `csv` | WinPIP-Ausgabe (kommagetrennt: `angle,intensity`) | Wird über den Datenkonverter-Dialog importiert, in dem Sie die Bedeutung der horizontalen Achse, die Strahlungsquelle und die Wellenlänge angeben. | +| `tsv` | Tabulatorgetrennt (`angle` `[TAB]` `intensity`) | Wird als generischer Text importiert. | +| `chi` | Fit2D-Ausgabe | Die führenden Kopfzeilen werden übersprungen; die Spalten 2 und 4 der vierspaltigen Daten werden als Winkel und Intensität übernommen. | +| `ras` | Rigaku-Format | Textformat, das auch Geräteinformationen enthält. | +| `nxs` | NeXus / HDF5 (SSD, mehrere Detektoren) | Kann mehrere Kanäle (Histogramme) enthalten; jeder wird einzeln energiekalibriert und importiert. | +| `npd` | EDX-Profil (SSD) | Liest `EGC0/1/2`, `2Theta`, `Live time` usw. aus dem Header und wandelt die Kanalnummer in Energie um. | +| `xbm` | EDX-Binärformat (z. B. SP-8 BL04B2) | Metadaten wie Probenname, Messbedingungen und EGC-Kalibrierkoeffizienten werden als Kommentar importiert. | +| `rpt` | Genie-Format (SSD) | Liest Abnahmewinkel, Belichtungszeit und EGC aus dem Header. | +| `xy` | pyFAI-kalibrierter zweispaltiger Text | Liest die Wellenlänge aus dem Header und importiert Winkel gegen Intensität. | +| `gsa` | GSAS-Daten (`BANK`-Block) | Importiert die drei Spalten: Winkel, Intensität, Fehler. | +| Sonstige | Generischer Winkel-gegen-Intensität-Text | Das Trennzeichen Komma / Leerraum / Tabulator wird automatisch erkannt (über den Datenkonverter-Dialog). | + +!!! note "Mehrere Dateien auf einmal laden" + Wenn Sie mehrere Dateien auswählen und lesen, fragt nach dem Bestätigen der Datenkonverter-Einstellungen für die erste Datei eine Meldung, ob für die übrigen Dateien dieselben Einstellungen verwendet werden sollen. Mit **Ja (Yes)** werden die restlichen Dateien ohne Anzeige des Dialogs verarbeitet, was das Laden beschleunigt. + +### Datenkonverter-Dialog + +Wenn Sie eine andere Datei als `pdi` / `pdi2` lesen (`csv`, `chi`, `ras`, `nxs`, `npd`, `xbm`, `rpt`, `xy`, `gsa` sowie generischen Text), öffnet sich der Dialog **Datenkonverter (Data Converter)**. Hier ordnen Sie die importierten numerischen Spalten den korrekten physikalischen Größen zu, die PDIndexer intern verwendet. + +![Datenkonverter-Dialog](../../assets/cap-de-auto/FormDataConverter.png) + +Der Dialog bietet die folgenden Einstellungen. + +| Einstellung | Beschreibung | +| --- | --- | +| Horizontale Achse (Horizontal Axis) | Die physikalische Größe (2θ, Energie, Netzebenenabstand (d-Wert), Wellenzahl, TOF usw.) und Einheit, die die erste importierte Spalte darstellt. | +| Strahlungsquelle / Wellenlänge | Röntgen / Neutron / Elektron sowie die charakteristische Röntgenlinie (Kα usw.) oder die Wellenlänge. Dies bestimmt die Umrechnung in Netzebenenabstand (d-Wert) und 2θ. | +| Belichtungszeit (pro Schritt) | Die Belichtungszeit pro Schritt in Sekunden. Wird für die CPS-Anzeige und die Intensitätsnormierung verwendet. | +| Für SSD-Daten | Für SSD-(EDX-)Daten wie `rpt` / `npd` / `xbm` / `nxs` legen Sie die Koeffizienten \(a_0, a_1, a_2\) fest, die die Kanalnummer \(n\) in Energie \(E\) umrechnen. Bei mehreren Detektoren können Sie jeden einzeln aktivieren/deaktivieren und seine Koeffizienten separat einstellen. | +| Niederenergie-Grenzwert | Wenn aktiviert, werden Datenpunkte unterhalb der angegebenen Energie beim Import ausgeschlossen. | + +Für SSD-Daten wird die Kanalnummer \(n\) durch eine quadratische Kalibrierung in Energie \(E\) (in eV) umgerechnet: + +$$ +E = a_0 + a_1\,n + a_2\,n^2 +$$ + +Beim Lesen von generischem Text (einem "sonstigen" Format) zeigt der Dialog den tatsächlichen Dateiinhalt in einem Textfeld an, sodass Sie die horizontale Achse, die Strahlungsquelle usw. einstellen können, während Sie die Daten begutachten. Das Trennzeichen (Komma / Leerraum / Tabulator) und die Anzahl der zu überspringenden führenden Kopfzeilen werden automatisch erkannt. + +!!! tip "Zwischenablage / Ordner überwachen" + Das Aktivieren von **Optionen → Zwischenablage überwachen (Watch Clipboard)** lässt PDIndexer Profile, die aus anderen Apps wie IPAnalyzer kopiert wurden, automatisch importieren. Das Aktivieren von **Datei überwachen (Watch File)** liest neu erstellte `pdi`-Dateien in einem gewählten Ordner automatisch ein. + +### Speichern und Exportieren + +**Datei → Profil(e) speichern (Save profile(s))** speichert alle geladenen Profile im nativen PDIndexer-Format `pdi2`. + +**Datei → Ausgewählte Profil(e) exportieren (Export the selected profile(s))** schreibt das ausgewählte Profil in einem der folgenden Formate. + +| Erweiterung / Format | Richtung | Hinweise | +| --- | --- | --- | +| `pdi2` | Aus | Natives PDIndexer-Format. Speichert alle Profile auf einmal. | +| `csv` | Aus | Kommagetrennt (Winkel, Intensität). | +| `tsv` | Aus | Tabulatorgetrennt (Winkel und Intensität durch einen Tabulator getrennt). | +| `gsa` (GSAS) | Aus | GSAS-Format für die Rietveld-Analyse. Den Inhalt können Sie im Exportbildschirm unten prüfen. | + +#### Export im GSAS-Format + +Wenn Sie das GSAS-Format wählen, erscheint ein Exportbildschirm, damit Sie überprüfen können, was geschrieben wird. Zeile 1 ist der Profilname, Zeile 2 ein `BANK 1 … CONST … FXYE`-Header, und die folgenden Zeilen enthalten drei Spalten: Winkel, Intensität und Fehler. Der Fehler wird aus den eigenen Fehlerdaten des Profils übernommen, sofern vorhanden; andernfalls wird \(\sqrt{\text{intensity}}\) verwendet. + +![GSAS-Exportbildschirm](../../assets/cap-de-auto/FormExportGSAS.png) + +!!! note "Winkelskalierung" + Für gewöhnliche winkeldispersive Daten werden die Winkelwerte mit 100 multipliziert geschrieben (die GSAS-`CONST`-Konvention). Für Neutronen-TOF-Daten werden die Werte unverändert, ohne Skalierung, geschrieben. + +--- + +## Kristalllisten und Kristallstrukturen + +Kristalllisten werden als XML-Dateien (Erweiterung `xml`) gespeichert und geladen. Einzelne Kristallstrukturen können aus CIF / AMC importiert werden. Einzelheiten finden Sie unter [Kristallparameter](../3-crystal-parameter.md). + +| Vorgang (Menü Datei) | Erweiterung | Richtung | Hinweise | +| --- | --- | --- | --- | +| Kristalle laden (als neue Liste) | `xml` | Ein | Lädt eine Kristallliste und ersetzt die aktuelle Liste (die aktuelle Liste wird verworfen). | +| Kristalle laden (zur aktuellen Liste hinzufügen) | `xml` | Ein | Lädt eine Kristallliste und hängt sie ans Ende der aktuellen Liste an. | +| Kristalle speichern | `xml` | Aus | Speichert die aktuelle Kristallliste in eine Datei. | +| CIF, AMC importieren... | `cif` / `amc` | Ein | Fügt der aktuellen Kristallliste Strukturdaten im CIF-Format oder AMC-(AMCSD-)Format hinzu. | +| Ausgewählten Kristall als CIF exportieren | `cif` | Aus | Speichert den ausgewählten Kristall als CIF-Strukturdatendatei. | +| Kristalle in den Anfangszustand zurücksetzen | — | — | Stellt die Kristallliste auf ihren Standardzustand wie installiert zurück. | + +--- + +## Zeichnungsausgabe (Profilbetrachter) + +Das aktuell im Hauptfenster angezeigte Profil kann als Bild in die Zwischenablage kopiert oder als Vektor-Metafile gespeichert werden. + +| Vorgang (Menü Datei) | Format | Richtung | Hinweise | +| --- | --- | --- | --- | +| In Zwischenablage kopieren (als Bitmap-Daten) | Bitmap | Zwischenablage | Kopiert den Inhalt des Betrachters als Bitmap-Bild in die Zwischenablage. | +| In Zwischenablage kopieren (als Metafile-Daten) | Metafile (Vektor) | Zwischenablage | Kopiert den Inhalt des Betrachters in Vektorform in die Zwischenablage. | +| Als Metafile speichern | `emf` (EMF) | Aus | Speichert im EMF-Format (Enhanced Metafile). Da Vektor- und Schriftinformationen erhalten bleiben, kann das gespeicherte `emf` in PowerPoint und Word eingelesen werden. | + +Darüber hinaus können Sie mit **Seite einrichten**, **Druckvorschau** und **Drucken** den aktuellen Winkel- und Intensitätsbereich direkt ausdrucken. diff --git a/docs/src/de/appendix/runtime-and-installation.md b/docs/src/de/appendix/runtime-and-installation.md new file mode 100644 index 0000000..f77f54b --- /dev/null +++ b/docs/src/de/appendix/runtime-and-installation.md @@ -0,0 +1,72 @@ + +# Laufzeitumgebung und Installation + +Diese Seite beschreibt, wie PDIndexer installiert wird, und die für einen komfortablen Betrieb empfohlene Umgebung. + +## Installation + +Laden Sie die neueste Version von der GitHub-Releases-Seite herunter. + +- Download: + +Die empfohlene Methode ist der MSI-Installer. Laden Sie `PDIndexer-setup.msi` (x64) herunter und doppelklicken Sie darauf, um die Installation zu starten. Unter Windows on Arm (z. B. Snapdragon-PCs) laden Sie stattdessen `PDIndexer-setup_arm64.msi` herunter. + +Wenn die MSI-Installation auf einem verwalteten Windows-PC blockiert ist, verwenden Sie als Alternative das installationsfreie ZIP-Paket. Laden Sie das portable ZIP (`PDIndexer-v..zip` für x64 oder `PDIndexer-v._arm64.zip` für Arm) herunter, entpacken Sie den vollständigen Ordner an einen für den Benutzer beschreibbaren Ort und führen Sie `PDIndexer.exe` aus dem entpackten Ordner aus. Führen Sie `PDIndexer.exe` nicht direkt aus dem ZIP-Anzeigeprogramm heraus aus. + +!!! note "Über die Windows-Schutzwarnung" + Wenn Sie neu heruntergeladene, unsignierte Forschungssoftware ausführen, zeigt Windows möglicherweise eine SmartScreen-Warnung an („Der Computer wurde durch Windows geschützt"). Klicken Sie in diesem Fall auf **Weitere Informationen** und wählen Sie dann **Trotzdem ausführen**, um fortzufahren. + +!!! note "Über das installationsfreie ZIP-Paket" + Das ZIP-Paket ist als Alternative für Umgebungen gedacht, in denen die MSI-Installation, eine Administratorgenehmigung oder die separate Installation der .NET Desktop Runtime schwierig ist. Es ist kein vollständig in sich geschlossener Einstellungsordner: PDIndexer speichert Benutzereinstellungen und kopierte Standarddaten weiterhin im AppData-Ordner des aktuellen Benutzers und kann benutzerspezifische Optionen unter `HKEY_CURRENT_USER\Software\Crystallography\PDIndexer` ablegen. + +## Erforderliche Laufzeitumgebung + +Wenn PDIndexer über den MSI-Installer installiert wird, ist die folgende Laufzeitumgebung erforderlich. + +| Element | Anforderung | +| --- | --- | +| Betriebssystem | Windows (64-Bit, x64 oder Arm64) | +| Laufzeitumgebung | `.NET Desktop Runtime 10.0` (die **Desktop Runtime**, nicht die einfache **.NET Runtime**; unter Windows on Arm die **Arm64**-Variante) | + +!!! warning "Wählen Sie die Desktop Runtime" + Die Download-Seite bietet zwei Produkte an: die „.NET Runtime" und die „.NET Desktop Runtime". Da PDIndexer eine WinForms-Anwendung ist, installieren Sie unbedingt die **.NET Desktop Runtime**. Die einfache „.NET Runtime" allein startet das Programm nicht. + +- Laufzeitumgebung herunterladen: + +Das installationsfreie ZIP-Paket ist für die passende Architektur (x64 oder Arm64) self-contained und erfordert keine separate Installation der .NET Desktop Runtime. + +!!! note "Über die in älteren Dokumenten genannte Version" + Das alte Handbuch (docx) erwähnt „.NET Desktop Runtime 6.0 oder höher", das aktuelle PDIndexer benötigt jedoch **.NET 10.0**. Folgen Sie der Anforderung der neuesten Version. + +## Empfohlene Umgebung + +Einige Funktionen von PDIndexer benötigen erhebliche Rechenressourcen. Zur Verbesserung der Geschwindigkeit wird die Berechnung wo immer möglich auf mehrere Threads verteilt. Für eine komfortable Nutzung wird ein Computer mit den folgenden leistungsstarken Spezifikationen empfohlen. + +| Element | Empfohlen | +| --- | --- | +| Betriebssystem | Windows 11 (Windows 10 oder höher, 64-Bit, funktioniert ebenfalls) | +| RAM | 16 GB oder mehr | +| CPU | 8 Kerne oder mehr (wirksam für Multithread-Berechnungen) | + +!!! tip "Vorteil des Multithreadings" + Berechnungen von Beugungsmustern anhand von Kristallstrukturen, sequentielle Analyse und ähnliche Aufgaben laufen mit mehr CPU-Kernen schneller. Je mehr Kerne Ihre CPU hat, desto kürzer ist die Wartezeit für die Berechnung. + +## Updates (Prüfen auf neue Versionen) + +Über das Menü **Hilfe** des Hauptfensters können Sie mit PDIndexer auf die neueste Version aktualisieren und Autoreninformationen anzeigen. + +| Menü | Funktion | +| --- | --- | +| **Hilfe** ▸ **Auf Updates prüfen** | Prüft, ob eine neuere Version veröffentlicht wurde, und aktualisiert das Programm. | +| **Hilfe** ▸ **Über PDIndexer** | Zeigt Versions- und Autoreninformationen an. | + +Wenn Sie **Hilfe** ▸ **Über PDIndexer** wählen, öffnet sich ein Fenster wie das untenstehende, in dem Sie die aktuelle Versionsnummer und die Autoreninformationen prüfen können. + +![PDIndexer-Fenster mit Versionsinformationen](../../assets/cap-de-auto/FormAboutMe.png) + +!!! tip "Regelmäßig aktualisieren" + Fehlerbehebungen und neue Funktionen werden laufend hinzugefügt. Führen Sie von Zeit zu Zeit **Hilfe** ▸ **Auf Updates prüfen** aus, um PDIndexer auf dem neuesten Stand zu halten. + +## Lizenz + +PDIndexer wird unter der **MIT License** vertrieben. Nutzung, Änderung, Verbreitung und kommerzielle Nutzung sind frei gestattet, sofern der Copyright-Hinweis und der Lizenztext jeder Weiterverbreitung beigefügt werden. Die Software wird ohne Gewährleistung bereitgestellt. diff --git a/docs/src/de/appendix/troubleshooting.md b/docs/src/de/appendix/troubleshooting.md new file mode 100644 index 0000000..b7eba03 --- /dev/null +++ b/docs/src/de/appendix/troubleshooting.md @@ -0,0 +1,62 @@ + +# Fehlerbehebung + +Wenn bei der Verwendung von PDIndexer ein Problem auftritt, prüfen Sie zuerst die folgenden Punkte. Die meisten Probleme lassen sich durch die Installation der Runtime oder durch Überprüfen einer Einstellung beheben. + +## Die Anwendung startet nicht + +PDIndexer benötigt die **.NET Desktop Runtime 10.0**. Wenn die Runtime nicht installiert ist, wird beim Start möglicherweise ein Fehler angezeigt, oder das Programm wird beendet, ohne etwas zu tun. + +!!! warning "Lösung" + Folgen Sie [Runtime und Installation](runtime-and-installation.md), um die neueste **.NET Desktop Runtime 10.0** (x64) zu installieren, und starten Sie PDIndexer anschließend neu. + +## Die UI-Sprache wechselt nicht + +Sie können die UI-Sprache im Menü unter **Optionen** ▸ **Sprache** ändern, indem Sie **English (need restart)** oder **Japanese (need restart)** wählen. Eine Sprachänderung wird jedoch erst **nach einem Neustart** wirksam. + +!!! note + Es ist normal, dass sich die Anzeige nach der Auswahl einer Sprache nicht sofort ändert. Schließen Sie PDIndexer und starten Sie es erneut. + +## Beschädigte Einstellungen zurücksetzen + +Fensterpositionen, Farbeinstellungen und verschiedene Optionen werden in der Registry gespeichert. Wenn die Einstellungen beschädigt werden und sich das Programm fehlerhaft verhält, können Sie die Registry löschen, um in den Ausgangszustand zurückzukehren. + +1. Setzen Sie im Menü unter **Optionen** ▸ **Registry löschen (anhaken und neu starten)** ein Häkchen. +2. Schließen Sie PDIndexer. Beim Beenden werden alle gespeicherten Einstellungen gelöscht. +3. Starten Sie PDIndexer erneut; es wird im anfänglichen (Standard-)Zustand gestartet. + +!!! warning + Dadurch werden alle gespeicherten Einstellungen gelöscht, einschließlich Fensterlayout und Optionen. Dies kann nicht rückgängig gemacht werden, bis Sie neu starten und die Einstellungen zurückgesetzt werden. + +## Zwischenablage-Import aus IPAnalyzer / CSManager funktioniert nicht + +Profile und Kristalle, die in Schwester-Apps wie [IPAnalyzer](https://github.com/seto77/IPAnalyzer) und [CSManager](https://github.com/seto77/CSManager) kopiert wurden, können über die Zwischenablage automatisch in PDIndexer importiert werden. Wenn nichts importiert wird, ist möglicherweise die Zwischenablage-Überwachung deaktiviert. + +- Prüfen Sie, ob im Menü **Optionen** ▸ **Zwischenablage überwachen** aktiviert ist. +- Wenn aktiviert, werden aus anderen Apps kopierte Profile/Kristalle automatisch eingelesen. + +!!! tip + Wenn Sie neu erstellte `.pdi`-Dateien in einem bestimmten Ordner automatisch einlesen möchten, verwenden Sie **Optionen** ▸ **Datei überwachen**. + +## Intensitätsverhältnisse werden nicht berechnet + +Um theoretische Beugungsintensitäten zu berechnen, muss die Kristallstruktur **Atompositionen (Atomkoordinaten)** enthalten. Wenn keine Atompositionen eingegeben sind, können zwar die Peakpositionen (\(d\)-Werte) berechnet werden, die Intensitätsverhältnisse jedoch nicht. + +!!! note "Lösung" + Geben Sie auf [Kristallparameter](../3-crystal-parameter.md) für jedes Atom das Element, die Koordinaten und die Besetzung ein. Sobald die Atompositionen eingegeben sind, werden die Intensitätsverhältnisse aus dem Strukturfaktor berechnet. + +## Anpassung meldet NA (nicht verfügbare) Gitterkonstanten + +Beim Verfeinern von Gitterkonstanten mit Peak-Anpassung kann eine unzureichende Anzahl unabhängiger Reflexe die Gitterkonstanten unbestimmt lassen, und das Ergebnis wird möglicherweise als NA (nicht verfügbar) gemeldet. + +- Je nach Kristallsystem müssen Sie genügend Reflexe bereitstellen, damit die Anzahl der unabhängigen Gitterkonstanten bestimmt werden kann (z. B. nur \(a\) für kubisch, aber sechs Werte \(a, b, c, \alpha, \beta, \gamma\) für triklin). +- Wenn die Reflexe linear abhängig sind (in eine Richtung verzerrt), können bestimmte Gitterkonstanten nicht bestimmt werden. Schließen Sie Reflexe unterschiedlicher Orientierung ein. + +!!! note "Lösung" + Siehe [Beugungspeak-Anpassung](../6-fitting-diffraction-peaks.md) und stellen Sie sicher, dass die Anpassung genügend unabhängige Reflexe enthält. + +## Immer noch nicht gelöst + +Bei Problemen, die die obigen Schritte nicht lösen, oder bei reproduzierbaren Fehlern und Funktionswünschen melden Sie diese bitte im GitHub-Issue-Tracker. Geben Sie nach Möglichkeit die Schritte zur Reproduktion, die verwendete Datei und einen Screenshot an. + +- Issue-Tracker: diff --git a/docs/src/de/index.md b/docs/src/de/index.md new file mode 100644 index 0000000..d2eaf7f --- /dev/null +++ b/docs/src/de/index.md @@ -0,0 +1,56 @@ + + +# PDIndexer-Handbuch + +**PDIndexer** ist eine kostenlose, MIT-lizenzierte Windows-Anwendung zur Analyse eindimensionaler Pulverdiffraktionsmuster (Labor-/Synchrotron-Röntgenstrahlung, Neutronen-TOF). Sie zeigt gemessene Profile an, überlagert berechnete Beugungslinien aus Kristallstrukturen, verarbeitet und kalibriert Profile, passt Peaks an, um Gitterkonstanten mit der Methode der kleinsten Quadrate zu verfeinern, und schätzt den Druck aus den Zustandsgleichungen von Standardmaterialien ab. + +![PDIndexer-Hauptfenster](../assets/cap-de-auto/FormMain.png) + +## Nach Ziel suchen + +| Ziel | Hier starten | Wichtigste nächste Schritte | +|------|------------|-----------------| +| Ein gemessenes Profil laden und anzeigen | [2. Beugungsprofile](2-pattern-profiles.md) | [1. Hauptfenster](1-main-window.md), [Dateiformate](appendix/file-formats.md) | +| Phasen durch Überlagern bekannter Kristalle identifizieren | [3. Kristallparameter](3-crystal-parameter.md) | [2. Beugungsprofile](2-pattern-profiles.md) | +| Ein Profil verarbeiten / kalibrieren | [4. Profilparameter](4-profile-parameter.md) | [3. Kristallparameter](3-crystal-parameter.md) | +| Peaks anpassen und Gitterkonstanten verfeinern | [6. Beugungspeak-Anpassung](6-fitting-diffraction-peaks.md) | [3. Kristallparameter](3-crystal-parameter.md) | +| Druck aus einem Standardmaterial abschätzen | [5. Zustandsgleichungen](5-equation-of-states.md) | [6. Beugungspeak-Anpassung](6-fitting-diffraction-peaks.md) | +| Eine Serie von Profilen stapelweise verarbeiten | [7. Sequentielle Analyse](7-sequential-analysis.md) | [8. Makro](8-macro.md) | +| Aufgaben mit Skripten automatisieren | [8. Makro](8-macro.md) | [7. Sequentielle Analyse](7-sequential-analysis.md) | + +## Inhalt + +- [0. Überblick](0-overview.md) — was PDIndexer leistet und seine wichtigsten Funktionen +- [1. Hauptfenster](1-main-window.md) — Layout, Menüs, Symbolleiste, Profil-/Kristallliste +- [2. Beugungsprofile](2-pattern-profiles.md) — Profildaten, unterstützte Formate, Laden +- [3. Kristallparameter](3-crystal-parameter.md) — Beugungslinien-Anzeige, Kristallinformationen, Datenbank +- [4. Profilparameter](4-profile-parameter.md) — Profilverarbeitung, Achseneinstellungen, Operatoren +- [5. Zustandsgleichungen](5-equation-of-states.md) — Druck aus der EOS eines Standardmaterials +- [6. Beugungspeak-Anpassung](6-fitting-diffraction-peaks.md) — Peak-Anpassung und Gitterverfeinerung +- [7. Sequentielle Analyse](7-sequential-analysis.md) — Stapelanalyse über eine Profilserie +- [8. Makro](8-macro.md) — IronPython-Skripting und Funktionsreferenz + +### Anhang + +- [Laufzeit und Installation](appendix/runtime-and-installation.md) +- [Dateiformate](appendix/file-formats.md) +- [Fehlerbehebung](appendix/troubleshooting.md) + +## Schnellstart + +1. Von [Releases](https://github.com/seto77/PDIndexer/releases/latest) herunterladen und installieren, dann *PDIndexer* starten. +2. Ein gemessenes Profil öffnen (eine Datei per Drag & Drop ziehen oder ein aus [IPAnalyzer](https://github.com/seto77/IPAnalyzer) kopiertes Profil einfügen). +3. Bekannte Kristalle aus der integrierten Datenbank hinzufügen (oder eine CIF-/AMC-Datei importieren), um deren Beugungslinien zu überlagern. +4. Die Peaks anpassen, um Gitterkonstanten zu verfeinern, oder den Druck aus der Zustandsgleichung eines Standardmaterials abschätzen. + +## Systemanforderungen + +| Element | Anforderung | +|------|-------------| +| Betriebssystem | Windows mit [.NET Desktop Runtime 10.0](https://dotnet.microsoft.com/download/dotnet/10.0) (**nicht** die .NET Runtime) | +| Empfohlen | 64-Bit-Windows 10/11, 16 GB oder mehr Arbeitsspeicher, CPU mit 8 oder mehr Kernen | + +Siehe [Laufzeit und Installation](appendix/runtime-and-installation.md) für Details. + +!!! note + Quellcode, Releases und der Issue-Tracker befinden sich auf [GitHub](https://github.com/seto77/PDIndexer). PDIndexer wird unter der [MIT License](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md) vertrieben. diff --git a/docs/src/en/1-main-window.md b/docs/src/en/1-main-window.md index e1a4da7..21a7250 100644 --- a/docs/src/en/1-main-window.md +++ b/docs/src/en/1-main-window.md @@ -90,7 +90,7 @@ Each button on the toolbar toggles a dedicated analysis window. Switch the UI language. Currently English (`English (need restart)`) and Japanese (`Japanese (need restart)`) are supported. A restart is required after switching. -## Horizontal Axis tab +## Horizontal Axis tab {#horizontal-axis-tab} The `Horizontal Axis` tab sets the display mode of the axis. The settings here are display-only and are unrelated to the actual horizontal-axis data (the actual horizontal-axis information can be changed from the [Profile parameter](4-profile-parameter.md)). Because of this, you can align the horizontal axis for comparison even when different X-ray sources were used. For example, even if the loaded profile was acquired with the Cu Kα line, it can be displayed as if it had been acquired at the wavelength of the Mo Kα line. diff --git a/docs/src/en/3-crystal-parameter.md b/docs/src/en/3-crystal-parameter.md index e641ff8..47fc3e2 100644 --- a/docs/src/en/3-crystal-parameter.md +++ b/docs/src/en/3-crystal-parameter.md @@ -24,7 +24,7 @@ Configures the display of diffraction lines. Selects whether diffraction lines are drawn overlaid on the profile data. -### Calculate intensity ratio +### Calculate intensity ratio {#calculate-intensity-ratio} Selects whether diffraction intensities (their ratios) are computed from the structural data. @@ -103,7 +103,7 @@ Removes every crystal from the list. --- -## Crystal Information +## Crystal Information {#crystal-information} ![The Crystal Information control](../assets/cap-en-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageBasicInfo.png) @@ -123,7 +123,7 @@ Sets basic information such as the lattice parameters (a, b, c, α, β, γ), cry !!! tip Right-clicking a lattice-parameter field shows a menu that restores the lattice parameters to their values at application startup (or at the time the structure was imported from the database). This is handy when you want to return to the original reference values after changing them through fitting. -### Atom Info. tab +### Atom Info. tab {#atom-info-tab} ![The Atom Info. tab](../assets/cap-en-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageAtom.png) diff --git a/docs/src/en/appendix/algorithms.md b/docs/src/en/appendix/algorithms.md new file mode 100644 index 0000000..4bf60fd --- /dev/null +++ b/docs/src/en/appendix/algorithms.md @@ -0,0 +1,247 @@ + +# Algorithms + +This page outlines the main numerical algorithms used internally by PDIndexer. It is a migrated and reorganized version of the explanatory PDF (`PDIndexerAlgorithm.pdf`) that used to be bundled with the distribution. The goal is to convey *what is minimized and how it is solved* rather than full mathematical rigor. + +Three topics are covered: + +1. [Lattice-constant refinement](#lattice-refinement) — linear least squares +2. [Peak fitting](#peak-fitting) — nonlinear least squares by the Marquardt method, and the profile functions +3. [Cubic spline derivation](#cubic-spline) — background curve + +For the theory of equations of state (EOS), see [Equation of States](../5-equation-of-states.md). + +--- + +## Lattice-constant refinement {#lattice-refinement} + +### Generalized linear least squares + +Given \( n \) sets of observations \( (X^1_1, X^2_1, \dots, X^m_1, Z_1),\ (X^1_2, X^2_2, \dots, X^m_2, Z_2),\ \dots,\ (X^1_n, X^2_n, \dots, X^m_n, Z_n) \), fitting the linear observation equation + +$$Z = a^1 X^1 + a^2 X^2 + \dots + a^m X^m$$ + +over the \( m \) parameters \( (a^1, a^2, \dots, a^m) \) is achieved by minimizing the sum of squared residuals. In matrix form, + +$$ +\mathbf{a}=\begin{pmatrix}a^1\\ \vdots\\ a^m\end{pmatrix},\quad +X=\begin{pmatrix}X^1_1 & X^2_1 & \cdots & X^m_1\\ X^1_2 & X^2_2 & \cdots & X^m_2\\ \vdots & & & \vdots\\ X^1_n & X^2_n & \cdots & X^m_n\end{pmatrix},\quad +Y=\begin{pmatrix}Y_1\\ \vdots\\ Y_n\end{pmatrix},\quad +W=\begin{pmatrix}W_1 & 0 & \cdots & 0\\ 0 & W_2 & & \\ \vdots & & \ddots & \\ 0 & & & W_n\end{pmatrix} +$$ + +where \( W \) is a diagonal matrix of weights. Minimizing the weighted sum of squares + +$$\Delta^2 = (X\mathbf{a}-Y)^{\mathsf{T}}\,W\,(X\mathbf{a}-Y)$$ + +by setting its derivative with respect to \( \mathbf{a} \) to zero, + +$$\delta\Delta^2 = 2\,\delta\mathbf{a}^{\mathsf{T}}\left(X^{\mathsf{T}}W X\,\mathbf{a} - X^{\mathsf{T}}W Y\right) = 0,$$ + +gives the solution + +$$\mathbf{a} = (X^{\mathsf{T}}W X)^{-1}\,X^{\mathsf{T}}W Y.$$ + +### Fitting the reciprocal metric tensor + +For lattice-constant refinement the observation equation depends on the crystal system, but in the most general (triclinic) case the relation between the interplanar spacing \( d \) and the indices \( (h,k,l) \), + +$$\left(\frac{1}{d}\right)^2 = h^2 a^{*2} + k^2 b^{*2} + l^2 c^{*2} + 2kl\,b^*c^*\cos\alpha^* + 2lh\,c^*a^*\cos\beta^* + 2hk\,a^*b^*\cos\gamma^*,$$ + +is treated as a linear model: + +$$ +\mathbf{a}=\begin{pmatrix}a^*a^*\\ b^*b^*\\ c^*c^*\\ 2b^*c^*\cos\alpha^*\\ 2c^*a^*\cos\beta^*\\ 2a^*b^*\cos\gamma^*\end{pmatrix},\quad +X=\begin{pmatrix}h_1h_1 & k_1k_1 & l_1l_1 & k_1l_1 & l_1h_1 & h_1k_1\\ \vdots & & & & & \vdots\\ h_nh_n & k_nk_n & l_nl_n & k_nl_n & l_nh_n & h_nk_n\end{pmatrix},\quad +Y=\begin{pmatrix}(1/d_1)^2\\ \vdots\\ (1/d_n)^2\end{pmatrix} +$$ + +where \( a^*, b^*, \dots \) are the reciprocal lattice constants. Solving this with the linear least squares above yields the components of the reciprocal metric tensor, from which the lattice constants follow. + +### Choice of weights + +The weight depends on the error. Assuming the error lies only in the diffraction angle \( 2\theta \), the response of \( G = (1/d)^2 = 4\sin^2\theta/\lambda^2 \) to \( \theta \) is + +$$\frac{\partial G}{\partial\theta} = \frac{4\sin(2\theta)}{\lambda^2},$$ + +so a change \( \delta\theta \) shifts \( (1/d)^2 \) by \( \dfrac{4\sin(2\theta)}{\lambda^2}\delta\theta \). Therefore \( 1/\sin^2(2\theta) \) (the inverse of the squared error) is an appropriate weight for \( (1/d)^2 \): + +$$ +W=\begin{pmatrix} +1/\sin^2(2\theta_1) & 0 & \cdots & 0\\ +0 & 1/\sin^2(2\theta_2) & & \\ +\vdots & & \ddots & \\ +0 & & & 1/\sin^2(2\theta_n) +\end{pmatrix}. +$$ + +Here \( 1/\sin^2(2\theta) \) represents only the *ratio* of the inverse variances of the points, not their absolute value, yet the optimum is still recovered: in \( (X^{\mathsf{T}}W X)^{-1} X^{\mathsf{T}}W Y \) the factor \( W \) appears twice, so the absolute scale cancels out. + +### Parameter errors + +The errors (variances) of \( \mathbf{a} \) come from the diagonal of \( (X^{\mathsf{T}}W X)^{-1} \), but since \( W \) was fixed only up to a ratio, the absolute scale must be determined separately. Using the definition of variance, + +$$N - P = \sum_{i=1}^{n}\frac{\delta_i^2}{s_i}$$ + +(\( N \): number of data, \( P \): number of parameters, \( \delta_i \): residual of the \( i \)-th datum, \( s_i \): variance of the \( i \)-th datum), the variance scale is fixed from the obtained parameters as + +$$s = \frac{\sum_{i=1}^{n}(\delta_i^2 w_i)}{N - P},$$ + +and its square root is the error. This is the error of the reciprocal lattice constants; converting it to the error of the lattice constants requires propagating the error further, which is straightforward in principle. + +--- + +## Peak fitting {#peak-fitting} + +### Marquardt method + +PDIndexer fits peaks with the **Marquardt method** (Levenberg–Marquardt), a nonlinear iterative scheme similar to Newton's method. It combines fast convergence with stability and finds the optimum with sufficient accuracy. + +Let the fitting function be \( F = F(a_1, a_2, \dots, a_m, X) \) and the residual at the initial parameters \( \mathbf{a}^0 \) be + +$$R = \sum_{i=1}^{n}\left[Y_i - F(\mathbf{a}^0, X_i)\right]^2.$$ + +Build the \( m\times m \) matrix \( \alpha \) and the \( m \)-vector \( \beta \) as follows. Multiplying only the diagonal by \( (1+\lambda) \) is the key idea of the Marquardt method, with \( \lambda \) controlling stability and convergence speed: + +$$\alpha_{jk} = \sum_{i=1}^{n} w_i\,\frac{\partial F}{\partial a_j}\frac{\partial F}{\partial a_k}\quad(j\neq k),\qquad +\alpha_{jj} = (1+\lambda)\sum_{i=1}^{n} w_i\left(\frac{\partial F}{\partial a_j}\right)^2,$$ + +$$\beta_j = \sum_{i=1}^{n} w_i\left[Y_i - F(\mathbf{a}^0, X_i)\right]\frac{\partial F}{\partial a_j}.$$ + +The parameters are updated by + +$$\mathbf{a}' = \mathbf{a}^0 + \alpha^{-1}\boldsymbol{\beta}.$$ + +Compute the new residual \( R' \) and: + +- if \( R' < R \), accept the update and shrink \( \lambda \) (by a factor of 0.1–0.5); +- if \( R' > R \), reject the update and grow \( \lambda \) (by a factor of 2–10). + +Repeat until the change in \( R \) is sufficiently small. As \( \lambda \to 0 \) the method approaches the quadratically convergent Gauss–Newton method; for large \( \lambda \) it approaches steepest descent along the residual gradient \( \nabla R \). Switching continuously between the two via \( \lambda \) yields stable, fast convergence. + +### Profile functions + +PDIndexer offers the **Pseudo Voigt function** (a mixture of Gaussian and Lorentzian), the **Pearson VII function** (a probability density function), and their asymmetric extensions **Split Pseudo Voigt** / **Split Pearson VII**. For speed and convergence stability, Symmetric Pseudo Voigt is the default. All functions are normalized to unit area. + +**Symmetric Pseudo Voigt** + +$$f(x,\eta,H_k)=\frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4\left(\dfrac{x}{H_k}\right)^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot 2^{-4\left(\frac{x}{H_k}\right)^2}\right)$$ + +**Split Pseudo Voigt (Toraya 1990, modified)** + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_h-\eta_l)(Z-1)}{(1+e^{A})(\eta_h+Z(1-\eta_h))}}\left(\eta_l\,\frac{1}{1+(1+e^{-A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_l)Z\cdot 2^{-4(1+e^{-A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x<0)$$ + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_l-\eta_h)(Z-1)}{(1+e^{-A})(\eta_h+Z(1-\eta_h))}}\left(\eta_h\,\frac{1}{1+(1+e^{A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_h)Z\cdot 2^{-4(1+e^{A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x>0)$$ + +**Symmetric Pearson VII** + +$$f(x,R,H_k)=\frac{2\sqrt{2^{1/R}-1}\,\Gamma(R)}{\sqrt{\pi}\,\Gamma(R-1/2)\,H_k}\left(1+4(2^{1/R}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R}$$ + +**Split Pearson VII (Toraya 1990, modified)** + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{-A})^2(2^{1/R_l}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_l}\quad(x<0)$$ + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{A})^2(2^{1/R_h}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_h}\quad(x>0)$$ + +The first two are symmetric about \( x=0 \), while the split forms change shape depending on the sign of \( x \) to express asymmetry (such as a low-angle tail). In general, Pearson VII tends to give the better fit (smaller residual), while Pseudo Voigt tends to converge more stably. + +#### Symbols + +| Symbol | Meaning | +| --- | --- | +| \( H_k \) | full width at half maximum (FWHM) | +| \( \pi \) | the circle constant | +| \( \eta \) (\( \eta_l, \eta_h \)) | Lorentzian/Gaussian mixing ratio (low-angle / high-angle side for split forms) | +| \( \Gamma \) | gamma function | +| \( R \) (\( R_l, R_h \)) | Pearson exponent | +| \( A \) | asymmetry parameter | +| \( Z \) | normalization constant (\( \sqrt{\pi\ln 2} \)) | + +### Fitting function with background + +In practice the profile function \( f \) is extended with a linear background: + +$$F(\theta,\Theta,B_1,B_2) = I\cdot f(\theta-\Theta) + B_1 + B_2(\theta-\Theta)$$ + +(\( I \): integrated intensity, \( B_1, B_2 \): linear background, \( \Theta \): peak center, \( \theta \): observed position). Within a given range, the parameters are varied by the Marquardt method so that \( R = \sum (Y - F)^2 \) is minimized. + +The partial derivatives of each function are complex; the Marquardt method uses these analytic gradients. Representative expressions are given below for reference. + +??? note "Partial derivatives of Symmetric Pseudo Voigt" + + Writing \( u = \dfrac{\theta-\Theta}{H_k} \), + + $$\frac{\partial F}{\partial I} = \frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4u^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \eta} = \frac{2I}{H_k\pi}\left(\frac{1}{1+4u^2}-\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial H_k} = -\frac{2I}{\pi}\left(\eta\,\frac{H_k^2-4(\theta-\Theta)^2}{\{H_k^2+4(\theta-\Theta)^2\}^2}+(1-\eta)\frac{\sqrt{\pi\ln 2}}{H_k^2}\,e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \theta} = \frac{16(\theta-\Theta)I}{H_k^3\pi}\left(\eta\,\frac{1}{(1+4u^2)^2}+(1-\eta)\ln 2\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)+B_2$$ + + $$\frac{\partial F}{\partial B_1} = 1,\qquad \frac{\partial F}{\partial B_2} = \theta-\Theta$$ + +??? note "Partial derivatives of Pearson VII" + + The simple derivatives with respect to intensity and background (\( \partial F/\partial I,\ \partial F/\partial B_1,\ \partial F/\partial B_2 \)) are omitted. The original document denotes the Pearson exponent by both \( R \) and \( m \) (the same quantity). Writing \( u = \dfrac{\theta-\Theta}{H_k} \), + + $$\frac{\partial F}{\partial \Theta} = \frac{8mI(\theta-\Theta)}{H_k^2}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial H_k} = \frac{8mI(\theta-\Theta)^2}{H_k^3}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial m} = \left(1+4(2^{1/R}-1)u^2\right)^{-R}\left(\frac{4\cdot 2^{1/R}(\theta-\Theta)^2\ln 2}{m\left(H_k^2+4(2^{1/R}-1)(\theta-\Theta)^2\right)} - \ln\!\left(1+4(2^{1/R}-1)u^2\right)\right)$$ + +--- + +## Cubic spline derivation {#cubic-spline} + +PDIndexer uses a cubic spline curve to draw the background. The true background shape cannot be solved exactly, but the software automatically detects the non-peak regions and connects the detected points with a spline to form the background curve. A spline approximates the data uniformly, including its derivatives, and the approximation improves as the data points are made denser. + +Given \( n \) points \( (X_1,Y_1), (X_2,Y_2), \dots, (X_{n-1},Y_{n-1}), (X_n,Y_n) \), we seek a curve that is cubic on each interval and joins smoothly so that value, slope, and curvature match at every point (the two end intervals \( \{-\infty, X_1\} \) and \( \{X_n, \infty\} \) are taken to be linear). + +Let the function on interval \( \{X_{m-1}, X_m\} \) be + +$$F_m = a_m X^3 + b_m X^2 + c_m X + d_m.$$ + +**Interior points (\( 2 \le m \le n-1 \)).** Continuity of value, first derivative, and second derivative gives + +$$F_m(X_m) = a_m X_m^3 + b_m X_m^2 + c_m X_m + d_m = Y_m$$ + +$$F_{m+1}(X_m) = a_{m+1} X_m^3 + b_{m+1} X_m^2 + c_{m+1} X_m + d_{m+1} = Y_m$$ + +$$F_m'(X_m) = 3a_m X_m^2 + 2b_m X_m + c_m = F_{m+1}'(X_m) = 3a_{m+1} X_m^2 + 2b_{m+1} X_m + c_{m+1}$$ + +$$F_m''(X_m) = 6a_m X_m + 2b_m = F_{m+1}''(X_m) = 6a_{m+1} X_m + 2b_{m+1}$$ + +— that is, **\( 4n-8 \) conditions**. + +**Start (\( m=1 \), left end interval is linear):** + +$$F_1(X_1) = c_1 X_1 + d_1 = Y_1$$ + +$$F_2(X_1) = a_2 X_1^3 + b_2 X_1^2 + c_2 X_1 + d_2 = Y_1$$ + +$$F_1'(X_1) = c_1 = F_2'(X_1) = 3a_2 X_1^2 + 2b_2 X_1 + c_2$$ + +$$F_1''(X_1) = F_2''(X_1) = 6a_2 X_1 + 2b_2 = 0$$ + +— **4 conditions**. The **end (\( m=n \))** likewise gives + +$$F_n(X_n) = a_n X_n^3 + b_n X_n^2 + c_n X_n + d_n = Y_n$$ + +$$F_{n+1}(X_n) = c_{n+1} X_n + d_{n+1} = Y_n$$ + +$$F_n'(X_n) = 3a_n X_n^2 + 2b_n X_n + c_n = F_{n+1}'(X_n) = c_{n+1}$$ + +$$F_n''(X_n) = 6a_n X_n + 2b_n = F_{n+1}''(X_n) = 0$$ + +— another **4 conditions**. + +In total, \( 4n \) conditions determine \( 4n \) unknowns, reducing the problem to a system of simultaneous equations. Writing it out as a matrix and inverting solves it easily. + +--- + +## Related pages + +- [6. Fitting diffraction peaks](../6-fitting-diffraction-peaks.md) — how to use it in practice +- [Equation of States](../5-equation-of-states.md) — EOS theory such as the Birch–Murnaghan and Mie–Grüneisen equations diff --git a/docs/src/en/index.md b/docs/src/en/index.md new file mode 100644 index 0000000..259732e --- /dev/null +++ b/docs/src/en/index.md @@ -0,0 +1,56 @@ + + +# PDIndexer Manual + +**PDIndexer** is a free, MIT-licensed Windows application for analyzing one-dimensional powder diffraction patterns (laboratory / synchrotron X-ray, neutron TOF). It displays measured profiles, overlays calculated diffraction lines from crystal structures, processes and calibrates profiles, fits peaks to refine lattice constants by least squares, and estimates pressure from the equations of state of standard materials. + +![PDIndexer main window](../assets/cap-en-auto/FormMain.png) + +## Find by goal + +| Goal | Start here | Main next steps | +|------|------------|-----------------| +| Load and display a measured profile | [2. Pattern profiles](2-pattern-profiles.md) | [1. Main window](1-main-window.md), [File formats](appendix/file-formats.md) | +| Identify phases by overlaying known crystals | [3. Crystal parameter](3-crystal-parameter.md) | [2. Pattern profiles](2-pattern-profiles.md) | +| Process / calibrate a profile | [4. Profile parameter](4-profile-parameter.md) | [3. Crystal parameter](3-crystal-parameter.md) | +| Fit peaks and refine lattice constants | [6. Fitting diffraction peaks](6-fitting-diffraction-peaks.md) | [3. Crystal parameter](3-crystal-parameter.md) | +| Estimate pressure from a standard material | [5. Equation of states](5-equation-of-states.md) | [6. Fitting diffraction peaks](6-fitting-diffraction-peaks.md) | +| Batch-process a series of profiles | [7. Sequential analysis](7-sequential-analysis.md) | [8. Macro](8-macro.md) | +| Automate tasks with scripts | [8. Macro](8-macro.md) | [7. Sequential analysis](7-sequential-analysis.md) | + +## Contents + +- [0. Overview](0-overview.md) — what PDIndexer does and its main features +- [1. Main window](1-main-window.md) — layout, menus, toolbar, profile/crystal lists +- [2. Pattern profiles](2-pattern-profiles.md) — profile data, supported formats, loading +- [3. Crystal parameter](3-crystal-parameter.md) — diffraction-line display, crystal information, database +- [4. Profile parameter](4-profile-parameter.md) — profile processing, axis settings, operators +- [5. Equation of states](5-equation-of-states.md) — pressure from standard-material EOS +- [6. Fitting diffraction peaks](6-fitting-diffraction-peaks.md) — peak fitting and lattice refinement +- [7. Sequential analysis](7-sequential-analysis.md) — batch analysis over a profile series +- [8. Macro](8-macro.md) — IronPython scripting and function reference + +### Appendix + +- [Runtime and installation](appendix/runtime-and-installation.md) +- [File formats](appendix/file-formats.md) +- [Troubleshooting](appendix/troubleshooting.md) + +## Quick start + +1. Download and install from [Releases](https://github.com/seto77/PDIndexer/releases/latest), then launch *PDIndexer*. +2. Open a measured profile (drag & drop a file, or paste a profile copied from [IPAnalyzer](https://github.com/seto77/IPAnalyzer)). +3. Add known crystals from the built-in database (or import a CIF/AMC file) to overlay their diffraction lines. +4. Fit the peaks to refine lattice constants, or estimate pressure from a standard material's equation of state. + +## System requirements + +| Item | Requirement | +|------|-------------| +| OS | Windows with [.NET Desktop Runtime 10.0](https://dotnet.microsoft.com/download/dotnet/10.0) (**not** the .NET Runtime) | +| Recommended | 64-bit Windows 10/11, 16 GB or more memory, 8-core or higher CPU | + +See [Runtime and installation](appendix/runtime-and-installation.md) for details. + +!!! note + Source code, releases, and the issue tracker are on [GitHub](https://github.com/seto77/PDIndexer). PDIndexer is distributed under the [MIT License](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md). diff --git a/docs/src/es/0-overview.md b/docs/src/es/0-overview.md new file mode 100644 index 0000000..eb9aedb --- /dev/null +++ b/docs/src/es/0-overview.md @@ -0,0 +1,47 @@ + +# Descripción general + +![Ventana principal de PDIndexer](../assets/cap-es-auto/FormMain.png) + +PDIndexer es una aplicación de software para analizar patrones unidimensionales de difracción de polvo de rayos X. Permite mostrar y analizar perfiles de difracción obtenidos con instrumentos de difracción de polvo de rayos X, con rayos X de sincrotrón medidos mediante óptica de transmisión de Debye-Scherrer, y con mediciones de neutrones por tiempo de vuelo (TOF). + +Ofrece un conjunto completo de herramientas para el análisis de difracción de polvo, que incluye la visualización superpuesta de varios perfiles, la comparación con las líneas de difracción de cristales conocidos, la calibración de temperatura y presión frente a materiales estándar, el ajuste de perfiles y el refinamiento por mínimos cuadrados de los parámetros de red. + +!!! note "Acerca de este manual" + Esta página es solo una descripción general. Para obtener instrucciones detalladas sobre cada función, consulte las páginas dedicadas. + +## Funciones principales + +PDIndexer ofrece las siguientes funciones. + +| Función | Descripción | +| --- | --- | +| Visualización y comparación de perfiles | Superponga y compare varios perfiles de difracción. La escala del eje horizontal (\(2\theta\) / \(d\) / \(q\)) y del eje vertical se puede cambiar con flexibilidad. | +| Comparación con cristales conocidos | Calcule las líneas de difracción de cristales conocidos y superpóngalas sobre el perfil observado para su identificación. Consulte [Parámetros del cristal](3-crystal-parameter.md) para más detalles. | +| Calibración con estándares | Mediante ecuaciones de estado (EOS) como NaCl EOS y Pt EOS, estime la temperatura y la presión a partir del volumen de celda de un material estándar. Consulte [Ecuación de estado (EOS)](5-equation-of-states.md) para más detalles. | +| Ajuste de picos | Ajuste la posición, la anchura total a media altura (FWHM) y la intensidad de los picos de difracción. Consulte [Ajuste de picos de difracción](6-fitting-diffraction-peaks.md) para más detalles. | +| Refinamiento de parámetros de red | Refine los parámetros de red a partir de las posiciones de los picos por mínimos cuadrados. El **Cell Finder** también puede buscar parámetros de red a partir de las posiciones de los picos. | +| Análisis secuencial | Procese por lotes una serie de archivos con la función **Análisis secuencial**. Consulte [Análisis secuencial](7-sequential-analysis.md) para más detalles. | +| Importación / exportación | Importe estructuras cristalinas desde archivos CIF y AMC, y exporte a los formatos CSV, TSV y GSAS (Rietveld). | +| Carga automática | Supervise el portapapeles o una carpeta para leer automáticamente perfiles/cristales copiados desde otras aplicaciones (p. ej. IPAnalyzer) o archivos recién creados. | + +!!! tip "Datos compatibles" + Se puede manejar una amplia variedad de perfiles, incluidos los procedentes de instrumentos de difracción de polvo de rayos X, rayos X de sincrotrón (óptica de transmisión de Debye-Scherrer) y mediciones de neutrones por tiempo de vuelo (TOF). + +## Licencia + +Este software se distribuye bajo la **Licencia MIT** ([LICENSE.md](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md)). Cualquier persona puede usar este software libremente y de forma gratuita, siempre que acepte las siguientes condiciones. + +- Puede copiar, distribuir, modificar, redistribuir versiones modificadas, usar comercialmente, vender por un precio o utilizar el software de cualquier otra forma libremente. +- Al redistribuirlo, incluya el aviso de derechos de autor de este software y el texto completo de esta licencia en el código fuente, o en un archivo de licencia independiente incluido junto con el código fuente. +- Este software se ofrece sin ninguna garantía. El autor no asume responsabilidad alguna por cualquier problema que surja del uso de este software. + +## Comentarios + +Envíe sus comentarios y solicitudes a través de [Issues](https://github.com/seto77/PDIndexer/issues) en GitHub. El código fuente está publicado en [github.com/seto77/PDIndexer](https://github.com/seto77/PDIndexer). + +## Instalación y requisitos del sistema + +PDIndexer requiere un sistema operativo Windows capaz de ejecutar **.NET Desktop Runtime 6.0 o posterior**. Algunas funciones requieren considerables recursos de cómputo; se utilizan el multihilo y la aceleración por GPU para mejorar la velocidad. Para un uso cómodo, se recomienda un Windows 10/11 de 64 bits con 16 GB o más de memoria y una CPU de 8 núcleos o superior. + +Para conocer los pasos detallados de instalación y los requisitos del sistema, consulte [Entorno de ejecución e instalación](appendix/runtime-and-installation.md). diff --git a/docs/src/es/1-main-window.md b/docs/src/es/1-main-window.md new file mode 100644 index 0000000..ddec630 --- /dev/null +++ b/docs/src/es/1-main-window.md @@ -0,0 +1,150 @@ + +# Ventana principal + +Cuando inicia el software, aparece la pantalla que se muestra a continuación. La ventana principal consta del **área de dibujo de perfiles** central, la **barra de menús** y la **barra de herramientas (lista de funciones)** en la parte superior, el menú de pestañas cerca de la parte superior (`Eje horizontal` / `Apariencia && perfil único/múltiple`), la **lista de perfiles** en la parte superior derecha y la **lista de cristales** en la parte inferior derecha. + +![Toda la ventana principal de PDIndexer](../assets/cap-es-auto/FormMain.png) + +## Área de dibujo de perfiles + +Esta área ocupa la mayor parte de la ventana y muestra los perfiles marcados en la lista de perfiles. Cuando se selecciona un cristal en la lista de cristales, también se dibujan líneas de difracción en las posiciones de los picos de difracción. + +### Operaciones del ratón + +| Operación | Acción | +| --- | --- | +| Arrastrar con el botón izquierdo | Mover las líneas de difracción (cambiar los parámetros de red del cristal) | +| Arrastrar con el botón derecho | Ampliar | +| Clic con el botón derecho | Reducir | +| Arrastrar con el botón central | Trasladar la vista | + +Los rangos de dibujo de los ejes horizontal y vertical pueden cambiarse escribiendo valores directamente en los cuadros numéricos situados encima del área de dibujo (`2θ:`, `d:`, `Int.:`, `q:`, etc., cuyas etiquetas dependen del modo de eje horizontal seleccionado). + +!!! tip + El modo de visualización del eje horizontal (ángulo, energía, espaciado d, etc.) se cambia en la [pestaña `Eje horizontal`](#horizontal-axis-tab). Es un ajuste solo de visualización y no modifica los datos del propio eje horizontal del perfil. + +## Barra de herramientas (lista de funciones) + +Cada botón de la barra de herramientas alterna una ventana de análisis específica. + +| Botón | Función | Véase | +| --- | --- | --- | +| `Parámetro de cristal (C)` | Alterna la ventana Parámetro de cristal. | [Parámetros del cristal](3-crystal-parameter.md) | +| `Parámetro de perfil (P)` | Alterna la ventana Parámetro de perfil. | [Parámetros del perfil](4-profile-parameter.md) | +| `Ecuación de estado (E)` | Alterna la ventana Ecuación de estado para estimar la presión a partir del volumen de celda de un material estándar. | [Ecuaciones de estado](5-equation-of-states.md) | +| `Ajustar picos de difracción (F)` | Alterna la ventana Ajuste de picos para ajustar los picos de difracción (posición, FWHM, intensidad). | [Ajuste de picos de difracción](6-fitting-diffraction-peaks.md) | +| `Cell Finder` | Alterna la ventana Cell Finder para buscar parámetros de red a partir de las posiciones de los picos. | — | +| `Análisis secuencial` | Alterna la ventana Análisis secuencial para el procesamiento por lotes de una serie de archivos. | [Análisis secuencial](7-sequential-analysis.md) | +| `Atomic Position Finder` | Alterna la ventana Atomic Position Finder para buscar posiciones atómicas a partir de las intensidades de difracción. | — | +| `Análisis LPO` | Alterna la ventana de análisis LPO (orientación preferente de la red). | — | + +!!! note + Las ventanas principales también pueden alternarse con atajos de teclado: `Ctrl+Shift+C` (Parámetro de cristal), `Ctrl+Shift+E` (Ecuaciones de estado), `Ctrl+Shift+F` (Parámetro de ajuste) y `Ctrl+Shift+D` (cambiar modo de pico). + +## Barra de menús + +### Archivo + +| Elemento | Descripción | +| --- | --- | +| `Leer perfil(es)` | Lee datos de perfil. Además del formato propio de este software `pdi` / `pdi2`, puede leer el `csv` de salida de WinPIP, el `chi` de salida de Fit2D, etc. También pueden leerse la mayoría de los archivos almacenados como texto de ángulo-intensidad. | +| `Guardar perfil(es)` | Guarda todos los perfiles cargados en el formato `pdi2` de este software. | +| `Exportar el/los perfil(es) seleccionado(s)` | Exporta el/los perfil(es) seleccionado(s) como archivo de datos separado por comas (CSV), separado por tabuladores (TSV) o GSAS (Rietveld). | +| `Cargar cristales (como nueva lista)` | Carga un archivo de lista de cristales (extensión `xml`). La lista de cristales actual se descarta. | +| `Cargar cristales (y añadir a la lista actual)` | Carga un archivo de lista de cristales (extensión `xml`) y lo añade al final de la lista de cristales actual. | +| `Guardar cristales` | Guarda la lista de cristales actual en un archivo (extensión `xml`). | +| `Importar CIF, AMC...` | Importa un archivo de datos de estructura en formato `cif` o `amc` y lo añade a la lista de cristales actual. | +| `Exportar el cristal seleccionado a CIF` | Guarda el cristal seleccionado como archivo de datos de estructura en formato `cif`. | +| `Restaurar los cristales al estado inicial` | Restaura la lista de cristales al estado inicial (predeterminado). | +| `Configurar página` | Abre el cuadro de diálogo de configuración de página para imprimir. | +| `Vista previa de impresión` | Muestra una vista previa de impresión del visor de perfiles. | +| `Imprimir` | Imprime. El rango de impresión es el rango actual de ángulo e intensidad. | +| `Copiar al portapapeles` | Copia el perfil dibujado actualmente al portapapeles como datos de mapa de bits o de metarchivo (vectorial). | +| `Guardar como metarchivo` | Guarda el perfil dibujado actualmente en formato de metarchivo. Se admite el formato EMF (Enhanced Meta File), y los archivos `*.emf` guardados pueden abrirse en PowerPoint y Word. | +| `Cerrar` | Cierra PDIndexer. | + +### Opciones + +| Elemento | Descripción | +| --- | --- | +| `Información sobre herramientas` | Cuando está marcado, muestra la información sobre herramientas en la ventana principal. | +| `Vigilar portapapeles` | Vigila el portapapeles e importa automáticamente los datos de perfil/cristal copiados desde otras aplicaciones (p. ej. IPAnalyzer). | +| `Vigilar archivo` | Vigila una carpeta especificada y lee automáticamente los archivos de perfil `.pdi` recién creados. Elija la carpeta a vigilar en el cuadro de diálogo de selección o escribiendo la ruta directamente. | +| `Borrar el registro (marcar y reiniciar)` | Cuando está marcado, borra al salir toda la configuración guardada del registro (reinicie para restablecer). | +| `Guardar la lista de cristales al cerrar` | Cuando está marcado, guarda automáticamente la lista de cristales al salir y la recarga al iniciar. | + +### Macro + +`Editor` abre la ventana del editor de macros. Para más detalles de la función de macros de PDIndexer, véase [Macro](8-macro.md). + +### Ayuda + +| Elemento | Descripción | +| --- | --- | +| `Acerca de PDIndexer` | Muestra la información de copyright, versión y autor, y el historial de versiones. | +| `Buscar actualizaciones` | Comprueba en línea si hay una versión más reciente y, si está disponible, la descarga/instala. | +| `Sugerencia` | Muestra sugerencias de uso (obsoleto). | +| `Ayuda (web)` | Muestra este manual. | + +### Idioma + +Cambia el idioma de la interfaz. Actualmente se admiten inglés (`Inglés (requiere reinicio)`) y japonés (`Japonés (requiere reinicio)`). Es necesario reiniciar tras el cambio. + +## Pestaña Eje horizontal {#horizontal-axis-tab} + +La pestaña `Eje horizontal` establece el modo de visualización del eje. Los ajustes aquí son solo de visualización y no están relacionados con los datos reales del eje horizontal (la información real del eje horizontal puede cambiarse desde los [Parámetros del perfil](4-profile-parameter.md)). Gracias a esto, puede alinear el eje horizontal para comparar incluso cuando se utilizaron distintas fuentes de rayos X. Por ejemplo, aunque el perfil cargado se haya adquirido con la línea Kα de Cu, puede mostrarse como si se hubiera adquirido a la longitud de onda de la línea Kα de Mo. + +| Elemento | Descripción | +| --- | --- | +| `Tras leer el perfil, cambiar el eje horizontal` | Cuando está marcado, alinea automáticamente los ajustes del eje horizontal con los del perfil recién cargado. | +| 2θ (degree) | Establece el eje horizontal en ángulo. Al elegir el botón de opción `X-ray` se obtiene el ángulo de dispersión para rayos X; seleccione una fuente de rayos X característica o `Custom` de la lista desplegable y especifique la longitud de onda. Al elegir el botón de opción `Electron` se obtiene el ángulo de dispersión para electrones; al especificar el voltaje de aceleración se calcula la longitud de onda corregida relativísticamente. | +| Energy (eV) | Establece el eje horizontal en energía (unidad eV). Esto corresponde a un experimento de difracción de rayos X usando un detector EDX. Ajuste adecuadamente el ángulo de salida (take-off) del EDX. | +| d-spacing (Å) | Establece el eje horizontal en el espaciado d (espaciado de planos de red). | +| q | Establece el eje horizontal en la magnitud del vector de dispersión \( q \). | + +La relación entre el ángulo de dispersión y el espaciado d viene dada por la ley de Bragg, siendo \( \lambda \) la longitud de onda: + +$$ 2 d \sin\theta = n \lambda $$ + +## Pestaña Apariencia && perfil único/múltiple + +La pestaña `Apariencia && perfil único/múltiple` configura la apariencia del dibujo y la visualización de perfil único/múltiple. + +### Ajustes de escala y color + +| Elemento | Descripción | +| --- | --- | +| `Línea de escala` | Selecciona si se muestran las líneas de escala (cuadrícula). | +| `Barra de error` | Muestra barras de error cuando los datos contienen información de error. | +| `Color` | Establece los colores de visualización, como `Color de fondo`, `Línea de escala` y `Texto de escala`. | + +### Perfil único/múltiple + +El modo que está marcado es el modo actual. + +| Elemento | Descripción | +| --- | --- | +| `Perfil único` | Modo de perfil único. Cuando se carga un perfil, o se envía desde IPAnalyzer a través del portapapeles, el perfil antiguo se elimina y se dibuja el nuevo perfil. | +| `Múltiples perfiles` | Modo de múltiples perfiles. Los nuevos perfiles se cargan y se superponen sobre los existentes. | +| `Incremento de intensidad por perfil` | Establece el desplazamiento de intensidad entre los datos al superponer varios conjuntos de datos. Esto sirve únicamente para mantener la visualización legible; los datos reales no se modifican. | +| `Cambiar color automáticamente` | Cuando está marcado, cambia automáticamente el color de dibujo de los perfiles. | + +### Eje vertical + +Especifica si se muestra el eje vertical (intensidad) como cuentas brutas (`Cuentas brutas`) o como cuentas por paso (`Cuentas por paso (CPS)`). También puede especificar si se muestra el eje vertical en escala lineal (`Lineal`) o logarítmica (`Logarítmica`). + +## Lista de perfiles + +Muestra y selecciona los perfiles cargados. Está deshabilitada en el modo `Perfil único`. + +En el modo de múltiples perfiles, los perfiles cargados se muestran como una lista, y solo los marcados se dibujan en el área de dibujo central. Los ajustes de perfil más detallados se realizan marcando la casilla `Parámetro de perfil` en la parte inferior del cuadro (véase [Parámetros del perfil](4-profile-parameter.md)). + +## Lista de cristales + +Muestra y configura la lista de cristales. Al marcar una entrada se dibujan líneas de difracción en las posiciones de los picos de difracción. De forma predeterminada, hay unos 80 cristales preregistrados. + +!!! note "Filas especiales" + - La primera fila (fila 0) es el **Flexible Crystal** (fondo cian), utilizado para dibujar líneas de difracción arbitrarias. + - Las filas superiores (fondo rosa, p. ej. `NaCl EOS` y `Pt EOS`) están reservadas como materiales estándar para los cálculos de la ecuación de estado (EOS). + +Los ajustes de cristal más detallados se realizan marcando la casilla `Parámetro de cristal (C)` en la parte inferior del cuadro (véase [Parámetros del cristal](3-crystal-parameter.md)). `Activar/desactivar todo` marca o desmarca toda la lista de cristales de una vez. diff --git a/docs/src/es/2-pattern-profiles.md b/docs/src/es/2-pattern-profiles.md new file mode 100644 index 0000000..40ff6aa --- /dev/null +++ b/docs/src/es/2-pattern-profiles.md @@ -0,0 +1,95 @@ + +# Perfiles de difracción + +Esta página describe los propios "datos de perfil" (el conjunto de datos medido) que maneja PDIndexer, y cómo cargarlos, mostrarlos y exportarlos. El procesamiento aplicado después de la carga —suavizado, sustracción de fondo, etc.— se realiza en la ventana [Parámetros del perfil](4-profile-parameter.md). Para la lista completa de extensiones de archivo admitidas, consulte [Formatos de archivo](appendix/file-formats.md). + +![Ventana principal de PDIndexer con un perfil en el centro y las listas de perfiles y cristales a la izquierda.](../assets/cap-es-auto/FormMain.png) + +## Qué es un perfil + +Un perfil es un conjunto de datos unidimensional de "eje horizontal frente a intensidad" obtenido de una medición de difracción de polvo. El eje horizontal se expresa de una de las siguientes maneras, según la geometría de medición: + +- \( 2\theta \) (ángulo de difracción) para la difracción dispersiva en ángulo (difracción de rayos X ordinaria) +- Energía para las mediciones dispersivas en energía (rayos X blancos, detección SSD) +- Tiempo de vuelo para el método de tiempo de vuelo (TOF) de neutrones +- En todos los casos, los datos también pueden manejarse internamente tras convertirlos al espaciado de red \( d \) o al vector de dispersión \( q \) + +El eje vertical es la intensidad de difracción, que puede mostrarse como `Raw Counts` o `Count per Step (CPS)`, en escala lineal o logarítmica (consulte `Vertical Axis` en la página de la [Ventana principal](1-main-window.md)). + +## Formatos de entrada admitidos + +`File ▸ Read profile(s)` carga el formato propio de PDIndexer, así como la salida de otros programas y formatos de texto genéricos. + +| Extensión | Contenido | +| --- | --- | +| `pdi` / `pdi2` | Formato de perfil nativo de PDIndexer (incluye la configuración de ejes y la información de procesamiento) | +| `csv` | Salida de WinPIP (separado por comas) | +| `chi` | Salida de Fit2D | +| `tsv` | Texto separado por tabulaciones | +| `ras` | Formato Rigaku (RAS) | +| `nxs` | Formato NeXus | +| `npd` / `xbm` / `rpt` (`rpf`) | Datos brutos de SSD (detector de estado sólido) | +| Otro texto | Cualquier texto de dos columnas ángulo (o valor d)–intensidad es generalmente legible | + +!!! note "Lectura de texto genérico" + Los archivos almacenados como texto ángulo–intensidad normalmente pueden leerse aunque no sean uno de los formatos estándar anteriores. Si no se puede determinar el tipo de eje horizontal o la longitud de onda/energía, especifíquelos en el cuadro de diálogo `Data Converter` que se describe a continuación. + +La especificación detallada de cada formato se recoge en [Formatos de archivo](appendix/file-formats.md). + +## Cómo cargar + +Los perfiles pueden cargarse de varias maneras. + +- **Menú** — `File ▸ Read profile(s)`. Se pueden seleccionar varios archivos a la vez. +- **Arrastrar y soltar** — Suelte archivos desde el Explorador sobre la ventana principal. +- **Watch Clipboard** — Cuando `Option ▸ Watch Clipboard` está activado, los perfiles/cristales copiados desde otras aplicaciones (p. ej. IPAnalyzer o CSManager) se importan automáticamente. +- **Watch File** — Cuando `Option ▸ Watch File` está activado y se elige una carpeta con `Set Directory to the watch`, los archivos de perfil `pdi` recién creados en esa carpeta se leen automáticamente. Esto resulta cómodo para la visualización en tiempo real durante una medición continua. + +!!! tip "Alinear el eje horizontal automáticamente" + Marcar `After reading profile, change horizontal axis` cambia la visualización del eje horizontal para que coincida con el perfil recién cargado inmediatamente después de leerlo. + +## Modo Single Profile frente a Multi Profiles + +Cambie el modo de visualización con `Single/Multi Profile` en el lado derecho de la ventana principal. + +- **`Single Profile`** — Cargar un perfil nuevo reemplaza los datos anteriores; solo se muestra un perfil a la vez. +- **`Multi Profiles`** — Los perfiles cargados se superponen. Use `Increasing intensity by a profile` para desplazar ligeramente la intensidad de cada perfil de modo que varias curvas sean más fáciles de distinguir. Al activar `Change automatically color` se asigna un color de dibujo a cada perfil automáticamente. + +## Lista de comprobación de perfiles + +La lista `Profile` en el lado izquierdo de la ventana principal muestra todos los perfiles cargados. + +- Solo los perfiles marcados se dibujan en el visor central. Use `Check/Uncheck all` para alternarlos todos a la vez. +- Haga clic en la columna `Color` para cambiar el color de dibujo de cada perfil. +- Reordene las entradas de la lista para ajustar el orden de dibujo de la superposición. +- La lista está deshabilitada en el modo Single Profile y muestra varios perfiles en el modo Multi Profiles. + +Los ajustes de perfil más detallados (nombre, estilo de línea, suavizado, sustracción de fondo, corrección de ejes, operaciones de perfil, etc.) se realizan en la ventana [Parámetros del perfil](4-profile-parameter.md), que se abre marcando la casilla `Profile Parameter` debajo de la lista. + +## Cuadro de diálogo Data Converter + +Cuando carga un archivo de texto genérico cuyo tipo de eje horizontal no se puede determinar, o datos brutos de SSD (dispersivos en energía), se abre el cuadro de diálogo `Data Converter` para que pueda especificar el eje horizontal de los datos que se leen y sus parámetros asociados. + +![Cuadro de diálogo Data Converter con la configuración del eje horizontal, el tiempo de exposición y las opciones EDX.](../assets/cap-es-auto/FormDataConverter.png) + +El cuadro de diálogo establece los siguientes elementos. + +| Elemento | Contenido | +| --- | --- | +| Configuración del eje horizontal | Especifica el tipo de eje horizontal de los datos (longitud de onda/energía de rayos X, 2θ, longitud/ángulo de TOF de neutrones, etc.) y los parámetros de fuente correspondientes. | +| `Exposure time (per step)` | Tiempo de exposición (medición) por paso de datos, en segundos. Se usa para la conversión a CPS; los valores ≤ 0 se tratan como 1. | +| `Deconvolution` | La eliminación de Kα2 se ha trasladado al formulario [Parámetros del perfil](4-profile-parameter.md). Para eliminarla, seleccione Kα1 como fuente de rayos X. | +| `Low energy cutoff` en `For SSD data` | Descarta el lado de baja energía del espectro EDX por debajo del umbral (eV) situado a la derecha. | + +Cuando el tipo de eje horizontal es dispersivo en energía (rayos X blancos, EDX), introduzca los coeficientes de calibración de energía de `E = a₀ + a₁ n + a₂ n²` (E: energía en eV, n: número de canal) para convertir los números de canal en energía. Haga clic en `OK` para aplicar la configuración y convertir los datos, o en `Cancel` para abortar la importación. + +## Exportación de perfiles + +- **`File ▸ Save profile(s)`** — Guarda todos los perfiles cargados en el formato `pdi2` nativo de PDIndexer. La configuración de ejes y la información de procesamiento se conservan. +- **`File ▸ Export the selected profile(s)`** — Exporta los perfiles seleccionados en uno de los siguientes formatos: + - `as CSV (comma separated values) file` — separado por comas (ángulo, intensidad) + - `as TSV (tab separated values) file` — separado por tabulaciones + - `as GSAS file` — formato de datos GSAS (Rietveld) + +!!! note "Guardar la figura" + Para guardar la figura representada en lugar de los datos del perfil, use `File ▸ Copy to Clipboard` o `File ▸ Save as Metafile` (EMF). EMF es un formato vectorial que puede importarse en PowerPoint y Word. diff --git a/docs/src/es/3-crystal-parameter.md b/docs/src/es/3-crystal-parameter.md new file mode 100644 index 0000000..d960cea --- /dev/null +++ b/docs/src/es/3-crystal-parameter.md @@ -0,0 +1,223 @@ + +# Líneas de difracción e información del cristal + +Al hacer clic en el icono `Parámetros del cristal` de la barra de herramientas de la ventana principal se abre la subventana que se muestra a continuación. Aquí se establece de qué cristales se muestran los picos de difracción y cómo se dibujan dichos picos. En la parte inferior de la ventana hay integrada una base de datos de cristales para buscar e importar estructuras. + +![La ventana de Parámetros del cristal](../assets/cap-es-auto/FormCrystal.png) + +La ventana se divide en cuatro áreas principales. + +| Área | Función | +| --- | --- | +| `Opciones de pico de difracción` | Cómo se muestran las líneas de difracción | +| `Lista de cristales` | Una lista de comprobación de cristales compartida con la ventana principal | +| `Información del cristal` | Parámetros detallados del cristal seleccionado (con pestañas) | +| `Base de datos de cristales` | Búsqueda e importación basadas en AMCSD | + +--- + +## Opciones de pico de difracción + +Configura la presentación de las líneas de difracción. + +### Mostrar picos sobre los perfiles + +Selecciona si las líneas de difracción se dibujan superpuestas sobre los datos del perfil. + +### Calcular relación de intensidad {#calculate-intensity-ratio} + +Selecciona si las intensidades de difracción (sus relaciones) se calculan a partir de los datos estructurales. + +!!! note + Si no se han introducido posiciones atómicas, las intensidades no se calculan independientemente del estado de la casilla. Consulte la [pestaña Información de átomos](#atom-info-tab) para introducir los datos atómicos. + +### Intensidad escalable + +Selecciona si todas las líneas de difracción pueden escalarse globalmente sin cambiar su relación de intensidad relativa. + +### Mostrar picos bajo el perfil + +Selecciona si los picos de difracción se dibujan debajo del perfil. + +#### Altura del pico + +Establece la altura, en píxeles (`pixel`), de los picos dibujados debajo del perfil. + +### Combinar picos adyacentes + +Selecciona si se fusionan las intensidades de picos que, aunque cristalográficamente no equivalentes, tienen valores de 2θ casi idénticos o exactamente idénticos. + +Por ejemplo, en el sistema cúbico los planos (333) y (115) no son equivalentes pero tienen exactamente el mismo espaciado d, de modo que se solapan en la observación. Al marcar esta casilla se puede mostrar su intensidad combinada. + +| Elemento | Descripción | +| --- | --- | +| `Umbral de ángulo` | Cuán próximos deben estar los picos para fusionarse, dado en grados (`°`). | +| `Umbral de energía` | Para datos dispersivos en energía, el rango de fusión dado en energía (`eV`). | + +!!! tip + El manual antiguo expresaba el umbral en ångströms, pero la versión actual lo especifica en grados (`°`) o en energía (`eV`) según el tipo de eje horizontal. + +### Ocultar picos por debajo de + +Selecciona si se eliminan los picos demasiado débiles en comparación con la reflexión más intensa. El umbral se da como una relación respecto a la línea más intensa (`rel.%`). + +### Mostrar índices de pico + +Selecciona qué cristales tienen etiquetados los índices (índices de Miller) de sus líneas de difracción. + +| Opción | Objetivo | +| --- | --- | +| `todos los cristales marcados` | Todos los cristales marcados | +| `solo el cristal seleccionado` | Solo el cristal actualmente seleccionado en la lista | + +--- + +## Lista de cristales + +![La lista de cristales](../assets/cap-es-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.png) + +Muestra la misma información que la lista de comprobación de perfiles de la ventana principal. Los cristales marcados tienen sus líneas de difracción dibujadas en la ventana principal. Cada fila muestra una casilla de verificación (`Check`), un color de dibujo (`PeakColor`) y el nombre del cristal (`Crystal`). + +### Botones de flecha arriba/abajo (↑ / ↓) + +Cambian el orden de los cristales. + +!!! note + Las filas 1 a 6 están reservadas para la ecuación de estado (EOS) y no se pueden reordenar. Consulte [Ecuación de estado](5-equation-of-states.md) para más detalles. + +### Añadir + +Añade a la lista, como una nueva entrada, el cristal configurado en el área Información del cristal de la derecha (descrita a continuación). + +### Reemplazar + +Reemplaza el cristal actualmente seleccionado por el configurado en el área Información del cristal de la derecha. + +### Eliminar + +Quita de la lista el cristal actualmente seleccionado. + +### Eliminar todo + +Quita todos los cristales de la lista. + +--- + +## Información del cristal {#crystal-information} + +![El control de Información del cristal](../assets/cap-es-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageBasicInfo.png) + +Edita y muestra información detallada del cristal seleccionado a través de varias pestañas. Las pestañas principales son: + +| Pestaña | Contenido | +| --- | --- | +| `Info. básica` | Parámetros de red, sistema cristalino, grupo espacial y otra información básica | +| `Info. átomos` | Tipos de átomos, ocupaciones, coordenadas y factores de temperatura | +| `Ref.` | Información de referencia del artículo fuente, autores, etc. | +| `EOS` | Ajustes de la ecuación de estado para compresión y expansión térmica | + +### Pestaña Información básica + +Establece información básica como los parámetros de red (a, b, c, α, β, γ), el sistema cristalino y el grupo espacial. Al elegir un grupo espacial se restringen automáticamente los parámetros de red editables y los grados de libertad de las coordenadas atómicas. + +!!! tip + Al hacer clic con el botón derecho en un campo de parámetro de red se muestra un menú que restaura los parámetros de red a sus valores al iniciar la aplicación (o en el momento en que se importó la estructura desde la base de datos). Esto resulta útil cuando se desea volver a los valores de referencia originales tras haberlos cambiado mediante el ajuste. + +### Pestaña Información atómica {#atom-info-tab} + +![La pestaña Atom Info.](../assets/cap-es-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageAtom.png) + +Establece el elemento, la ocupación, las coordenadas fraccionarias y los factores de temperatura isotrópicos/anisotrópicos de cada átomo. Cuando aquí se introducen las posiciones atómicas, las intensidades de difracción pueden calcularse mediante [Calcular relación de intensidad](#calculate-intensity-ratio). + +### Pestaña Ref. + +![La pestaña Ref.](../assets/cap-es-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageReference.png) + +Contiene información de referencia como el título del artículo, el nombre de la revista y los autores que son la fuente de la estructura cristalina. Las estructuras importadas desde la base de datos de cristales tienen esta información rellenada automáticamente. + +### Pestaña EOS + +![La pestaña EOS](../assets/cap-es-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageEOS.png) + +Establece la ecuación de estado (EOS) por cristal, que rige cómo cambian los parámetros de red con la presión y la temperatura. Los campos de entrada principales son: + +| Campo | Descripción | +| --- | --- | +| `Use EOS` | Habilita el cálculo de presión por EOS para este cristal. | +| `T0` / `Temperature` | Temperatura de referencia / medida. | +| `V0` | Volumen de celda unidad de referencia. | +| `K0`, `K'0` | Módulo de compresibilidad isotérmico y su derivada respecto a la presión. | +| Forma isotérmica | `BM3` (Birch-Murnaghan de tercer orden, predeterminado) / `BM4` / `Vinet` / `AP2` / `Keane`. | +| Presión térmica | `Mie-Grüneisen` (predeterminado; parámetros \( \gamma_0, \theta_0, q \)) / `T-dependence K0&V0`. | + +Consulte [Ecuación de estado](5-equation-of-states.md) para las fórmulas y las definiciones de los símbolos. + +--- + +## Base de datos de cristales + +![La base de datos de cristales](../assets/cap-es-auto/FormCrystal.splitContainer1.groupBox4.crystalDatabaseControl.png) + +Proporciona funciones de búsqueda e importación para más de 20.000 estructuras cristalinas. Esta base de datos se basa en la American Mineralogist Crystal Structure Database (AMCSD). + +!!! warning "Citation" + Cuando utilice estos datos cristalinos, lea atentamente y asegúrese de citar la siguiente referencia. + + > Downs, R.T. and Hall-Wallace, M. (2003) The American Mineralogist Crystal Structure Database. *American Mineralogist* **88**, 247-250. + +### Tabla + +Enumera los cristales contenidos en la base de datos. Si se introducen condiciones de búsqueda, solo se muestran los cristales que las cumplen. + +Al seleccionar cualquier cristal de la tabla se transfiere su información a [Información del cristal](#crystal-information). Para añadirlo a la lista de cristales, pulse el botón `Añadir` o `Reemplazar` del área Lista de cristales. + +### Opciones de búsqueda + +![Opciones de búsqueda](../assets/cap-es-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.png) + +Introduzca las condiciones de búsqueda. Tras introducirlas, pulse el botón `Buscar` o la tecla Enter. Cada condición se puede habilitar o deshabilitar con su casilla de verificación. + +#### Nombre + +Introduzca el nombre del cristal. + +#### Elementos + +![Búsqueda por elemento y parámetros de celda](../assets/cap-es-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxCellParameter.png) + +Al pulsar el botón `Tabla periódica` se abre una ventana aparte donde se eligen los elementos a buscar. Cada botón de elemento alterna su estado cada vez que se pulsa. + +Los botones de la parte superior de la ventana cambian el estado de todos los elementos a la vez. + +| Botón | Significado | +| --- | --- | +| `may or not include` | El elemento puede estar presente o no (borra todas las restricciones de elementos). | +| `must include` | Debe incluir (solo se conservan los cristales que contienen todos los elementos especificados). | +| `must exclude` | Debe excluir (se eliminan los cristales que contienen alguno de los elementos especificados). | + +!!! tip + Al marcar `Ignorar factor de dispersión` se puede buscar sin tener en cuenta los factores de dispersión. + +#### Referencia + +Introduzca el título del artículo, el nombre de la revista o el nombre del autor. + +#### Sistema cristalino + +Busque especificando el sistema cristalino. + +#### Parámetros de celda + +Introduzca los parámetros de red y la tolerancia permitida. + +#### Espaciado d + +![Búsqueda por espaciado d](../assets/cap-es-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDspacing.png) + +Introduzca el espaciado d de una reflexión intensa y la tolerancia permitida. + +#### Densidad + +![Búsqueda por densidad](../assets/cap-es-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDensity.png) + +Introduzca la densidad y la tolerancia permitida. diff --git a/docs/src/es/4-profile-parameter.md b/docs/src/es/4-profile-parameter.md new file mode 100644 index 0000000..b8eae54 --- /dev/null +++ b/docs/src/es/4-profile-parameter.md @@ -0,0 +1,167 @@ + +# Parámetros del perfil + +Al hacer clic en el icono `Profile parameter` de la ventana principal se abre esta subventana. Aquí se realizan los ajustes detallados de los perfiles cargados y se aplican diversos procesamientos numéricos. + +![Vista completa de la ventana de parámetros del perfil](../assets/cap-es-auto/FormProfileSetting.png) + +El lado izquierdo de la ventana contiene la [lista de comprobación de perfiles](#profile), y el lado derecho se divide en tres páginas con pestañas — [Procesamiento del perfil](#profile-processing), [Configuración de ejes](#axis-setting) y [Operador de perfiles](#profile-operator). Cada paso de procesamiento se puede activar/desactivar con una casilla de verificación y se aplica en orden de arriba abajo. + +!!! note + Los ajustes realizados en esta ventana se reflejan en tiempo real sobre los perfiles de la [ventana principal](1-main-window.md). Para los ajustes del lado del cristal, como la unidad del eje horizontal y las etiquetas de índices de las líneas de difracción, consulte [Parámetros del cristal](3-crystal-parameter.md). + +--- + +## Lista de comprobación de perfiles {#profile} + +La lista del lado izquierdo de la ventana muestra la misma información que la lista de comprobación de perfiles de la ventana principal. Al seleccionar un perfil en la lista, este se convierte en el objetivo del procesamiento y los ajustes del lado derecho de la ventana. + +| Elemento | Descripción | +| --- | --- | +| `↑` `↓` (botones de flecha arriba/abajo) | Cambian el orden de los perfiles en la lista. | +| `Delete` | Elimina el perfil seleccionado. | +| `Delete all` | Elimina todos los perfiles. | + +En el área `Basic property` situada debajo de la lista se editan los atributos básicos del perfil seleccionado. + +| Elemento | Descripción | +| --- | --- | +| `Line Color` | Haga clic para cambiar el color de dibujo del perfil seleccionado. | +| `Line Width` | Establece el grosor de línea del perfil (`pt`). | +| `Profile Name` | Establece el nombre del perfil. | +| `Comment` | Campo de comentario de formato libre. | + +--- + +## Procesamiento del perfil {#profile-processing} + +En la pestaña `Profile processing` se aplican diversos procesamientos numéricos al perfil seleccionado. Los pasos 1–7 se pueden habilitar de forma independiente cada uno con una casilla de verificación, y los habilitados se aplican en orden numérico. + +### 1. Desplazamiento de 2θ {#two-theta-offset} + +![Panel de desplazamiento de 2θ](../assets/cap-es-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelTwoThetaOffset.png) + +`1. 2θ offeset (for angle-dispersive diffractmetry)` corrige el ángulo de los datos dispersivos en ángulo. La expresión de corrección es una función cuadrática de \( \tan\theta \). + +$$ \Delta(2\theta) = a_0 + a_1 \tan\theta + a_2 \tan^2\theta $$ + +Si el perfil contiene un estándar interno (una muestra con parámetros de red conocidos), pulse el botón `Calibration using an internal standard` y siga los mensajes; los coeficientes de la función cuadrática se determinan entonces automáticamente. En el cuadro de diálogo de calibración, las posiciones de pico observadas se hacen corresponder con las posiciones de pico teóricas del estándar, y los coeficientes se ajustan. + +![Cuadro de diálogo de calibración de 2θ](../assets/cap-es-auto/FormTwoThetaCalibration.png) + +El botón `Reset` restablece los coeficientes de desplazamiento que haya configurado. + +!!! tip + Como estándares internos se utilizan habitualmente materiales con parámetros de red determinados con precisión, como Si o LaB₆. Después de la calibración, los valores de 2θ corregidos se utilizan directamente en todos los análisis posteriores. + +### 2. Máscara e interpolación {#mask} + +![Panel de máscara e interpolación](../assets/cap-es-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelMaskingMode.png) + +`2. Mask and Interpolation` enmascara un rango angular especificado (o un rango de energía) e interpola el perfil utilizando las intensidades fuera del rango enmascarado. + +| Elemento | Descripción | +| --- | --- | +| `Set Masking range` | Especifica el rango del eje horizontal que se va a enmascarar. | +| `Point No.` | Especifica el número de puntos extremos (a cada lado) usados para la interpolación. | +| `Polynomial order` | Especifica el orden del polinomio usado para la interpolación. | +| `Save Masking Ranges` / `Read Masking Ranges` | Guarda los rangos de enmascaramiento configurados en un archivo, o los vuelve a leer. | +| `Delete` / `Delete all` | Elimina un rango de enmascaramiento individual, o todos ellos. | + +### 3. Suavizado {#smoothing} + +![Panel de suavizado](../assets/cap-es-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelSmoothing.png) + +`3. Smoothing` aplica suavizado al perfil seleccionado. El algoritmo de suavizado es el método `Savitzky-Golay`. + +En este método, para cada posición \(x\) de interés, se realiza un ajuste por mínimos cuadrados con un polinomio de grado `Order` sobre los datos situados dentro de \(\pm\) `Point No.` de ese punto, y el valor de la función resultante \(F(x)\) se adopta como la nueva intensidad en esa posición \(x\). + +!!! note + Cuando `Order` \(= 1\), el suavizado de Savitzky–Golay equivale a una media móvil simple. Aumentar `Order` preserva mejor las formas de los picos, mientras que aumentar `Point No.` refuerza el suavizado. + +### 4. Filtro de paso de banda {#bandpass} + +![Panel del filtro de paso de banda](../assets/cap-es-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBandPassFilter.png) + +`4. Bandpass filter` utiliza una transformada de Fourier (FFT) para cortar las componentes por encima o por debajo de frecuencias especificadas. + +| Elemento | Descripción | +| --- | --- | +| `Cut high-freq. over` | Elimina las componentes con una frecuencia superior al valor especificado (reduce el ruido de alta frecuencia). | +| `Cut low-freq. under` | Elimina las componentes con una frecuencia inferior al valor especificado (elimina un fondo de variación lenta). | + +### 5. Eliminar Kα2 {#remove-ka2} + +`5. Remove Kα2 (if Kα1 is used as X-ray source)`: si el perfil seleccionado se midió con rayos X en los que Kα1 y Kα2 no están separadas, y se cargó especificando Kα1, al marcar esta opción se elimina la intensidad de difracción originada por Kα2. + +!!! warning + Este procesamiento solo es efectivo cuando Kα1 está seleccionada como fuente de rayos X. Compruebe y configure la unidad del eje horizontal y el tipo de radiación en la pestaña [Configuración de ejes](#axis-setting). + +### 6. Fondo {#background} + +![Panel de sustracción de fondo](../assets/cap-es-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBackgroundSubtraction.png) + +`6. Background` sustrae el fondo del perfil. Hay dos métodos. + +#### B-Spline curve + +Al pulsar `Auto Detect` se calcula y se sustrae automáticamente el fondo. Con `Point No.` se establece el número máximo de puntos de control del fondo que se buscan automáticamente. + +También puede cambiar los puntos de control manualmente. Arrastre con el ratón los puntos de control redondos dibujados en la ventana principal para crear una curva apropiada. + +#### Reference + +Puede especificar otro perfil como fondo del perfil seleccionado. Al marcar `Show background profile` se muestra el perfil que se está utilizando como fondo. + +!!! note + La sustracción de fondo (paso 6) queda excluida de la aplicación en bloque que realiza el botón `Apply for all profiles` descrito más abajo. + +### 7. Normalizar intensidad {#normalize} + +![Panel de normalización de intensidad](../assets/cap-es-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelNormarizeIntensity.png) + +`7. Normarize intensity` normaliza el perfil de modo que el `Average` (promedio) o el `Maximum` (máximo) sobre un rango especificado del eje horizontal alcance una intensidad especificada. + +| Elemento | Descripción | +| --- | --- | +| `Average` / `Maximum` | Elige si se usa como referencia el promedio o el máximo dentro del rango. | +| `intensity between` | Especifica el rango objetivo del eje horizontal. | +| `to` | Especifica el valor de intensidad objetivo tras la normalización. | + +### Botón Apply for all profiles {#apply-all} + +El botón `Apply for all profiles (without background setting)` aplica los ajustes de los pasos 1–7, **excluyendo 6. Background**, a todos los perfiles a la vez. + +--- + +## Configuración de ejes {#axis-setting} + +En la pestaña `Axis setting` se cambian la unidad del eje horizontal, el tipo de radiación (haz incidente) y la energía del haz incidente del perfil seleccionado. + +| Elemento | Descripción | +| --- | --- | +| `Horizontal axis setting` | Cambia la unidad actual del eje horizontal (`horizontal unit`). Con `Shift` también puede desplazar todo el eje horizontal. | +| `Exposure Time` | Establece el tiempo de exposición (`sec.`) usado en el modo CPS (`(for CPS mode)`). | +| `Vertical axis setting` | Ajustes relacionados con el eje vertical. | + +!!! note + El ajuste de ejes que se hace aquí cambia la información física que el propio perfil contiene (unidad, tipo de radiación, energía). A diferencia de la transformación de ejes de solo visualización de la ventana principal, afecta a cómo se interpretan los datos en sí. Dado que el tipo de radiación y la energía influyen directamente en el cálculo de las posiciones de las líneas de difracción, establezca los valores correctos. + +--- + +## Operador de perfiles {#profile-operator} + +En la pestaña `Profile Operator` se realiza el promediado de varios perfiles y operaciones aritméticas entre perfiles. + +Tras especificar los perfiles objetivo del cálculo y la operación que desea realizar, pulse el botón `Calculate`; el resultado se añade como un nuevo perfil. + +| Modo | Descripción | +| --- | --- | +| `Average` | Promedia varios perfiles. | +| `Profile and value` | Opera entre un perfil y un valor escalar. | +| `Two profiles` | Realiza una operación aritmética (como una suma) entre dos perfiles. | + +Con `Output name of the profile` puede especificar el nombre del perfil generado (el valor predeterminado es `Result #01`). + +!!! tip + Esto se puede usar, por ejemplo, para promediar varias mediciones y mejorar la relación S/N, o para tomar la diferencia de dos perfiles y extraer el cambio entre ellos. diff --git a/docs/src/es/5-equation-of-states.md b/docs/src/es/5-equation-of-states.md new file mode 100644 index 0000000..57b8bd7 --- /dev/null +++ b/docs/src/es/5-equation-of-states.md @@ -0,0 +1,690 @@ + +# Ecuaciones de estado + +Al hacer clic en el icono `Equation of States` de la barra de herramientas de la ventana principal se abre la ventana que se muestra a continuación. Esta herramienta calcula la presión a partir de la ecuación de estado (EOS) de un material estándar. + +![Ventana completa de Ecuaciones de estado](../assets/cap-es-auto/FormEOS.png) + +En los experimentos de alta presión, junto con la muestra se carga un material estándar (marcador de presión) que sirve como referencia de presión. La presión se deduce entonces a partir del parámetro de red (volumen) medido del marcador y de su ecuación de estado conocida. Esta herramienta realiza ese cálculo. + +## Cómo usarla + +1. Use las casillas de verificación de la parte superior de la ventana para seleccionar el material o los materiales estándar para los que desea determinar la presión. +2. Para cada material seleccionado, el resultado calculado (la presión) se muestra en la parte inferior de la ventana. +3. Puede calcular la presión introduciendo directamente los parámetros de red (`a`, `a0`) o el volumen (`V`, `V0`). +4. Cuando arrastra una línea de difracción en la ventana principal, su valor se refleja inmediatamente en el cálculo de la EOS. + +!!! note "Relación con la lista de cristales" + Los materiales estándar corresponden a los cristales mostrados como filas rosas en la lista de cristales. De forma predeterminada se proporcionan aproximadamente 10 materiales: oro (Au), platino (Pt), NaCl-B1, NaCl-B2, periclasa (MgO), corindón (Al2O3), argón (Ar), renio (Re), molibdeno (Mo), plomo (Pb) y otros. + +## Materiales estándar admitidos + +A continuación se enumeran los materiales estándar que se pueden seleccionar con las casillas de verificación de la parte superior de la ventana. Cada material proporciona varias ecuaciones de estado de distintos investigadores (referencias), y los resultados de cada entrada seleccionada se muestran de forma individual. + +| Material estándar | Descripción | +| --- | --- | +| `Au (Gold)` | Oro | +| `Pt (Platinum)` | Platino | +| `NaCl (B1)` | Cloruro de sodio (estructura B1, tipo sal de roca) | +| `NaCl (B2)` | Cloruro de sodio (estructura B2, tipo CsCl) | +| `MgO (Periclase)` | Óxido de magnesio (periclasa) | +| `Al2O3 (Corundum)` | Óxido de aluminio (corindón) | +| `Ar` | Argón | +| `Re` | Renio | +| `Mo` | Molibdeno | +| `Pb` | Plomo | +| `hBN` | Nitruro de boro hexagonal | + +## Parámetros de entrada + +El `groupBox` de cada material permite introducir o leer los siguientes valores. + +| Elemento | Descripción | +| --- | --- | +| `a` / `V` | Parámetro de red o volumen medido. Se actualiza automáticamente al arrastrar una línea de difracción en la ventana principal. | +| `a0` / `V0` | Parámetro de red o volumen en condiciones ambientales (de referencia). | +| `Temperature` | Temperatura de la muestra. La utilizan las ecuaciones de estado que incluyen presión térmica (EOS de alta temperatura). | +| `T0` | Temperatura de referencia. Se usa junto con `Temperature` para aplicar la corrección de presión térmica. | + +!!! tip "Ecuaciones de estado dependientes de la temperatura" + Algunas referencias admiten ecuaciones de estado de alta temperatura que incluyen presión térmica. Al introducir `Temperature` y `T0` para que coincidan con sus condiciones experimentales, obtiene una presión que incluye la corrección de temperatura. Las formulaciones basadas en el modelo de Mie-Grüneisen(-Debye), como las formas Vinet/BM de `Sakai+(11)`, entran en esta categoría. + +## Referencias por material + +El `groupBox` de cada material enumera varias ecuaciones de estado de distintas referencias, y la presión calculada por cada fórmula se muestra simultáneamente. Puede compararlas y elegir la referencia que mejor se adapte a su estudio o a sus condiciones de medición. A continuación se muestran ejemplos representativos. + +### Oro + +![Lista de referencias de ecuaciones de estado para el oro](../assets/cap-es-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxGold.png) + +Para el oro (`Au (Gold)`) están disponibles ecuaciones de estado como `Yokoo (09)`, `Matsui (09)`, `Holmes (89)`, `Jamieson (82)` y `Fratanduono (21)`. + +### NaCl (estructura B1) + +![Lista de referencias de ecuaciones de estado para NaCl-B1](../assets/cap-es-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxNaClB1.png) + +Para `NaCl (B1)` están disponibles ecuaciones de estado como `Brown (99)`, `Sakai+` y `Matsui (12)`. + +### Periclasa (MgO) + +![Lista de referencias de ecuaciones de estado para la periclasa MgO](../assets/cap-es-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxPericlase.png) + +Para `MgO (Periclase)` están disponibles ecuaciones de estado como `Tange (09) BM`, `Tange (09) Vinet`, `Aizawa (06)`, `Dewaele (00)` y `Jackson (98)`. + +!!! note "Otros materiales" + El platino (`Pt (Platinum)`: `Fratanduono (21)`, `Holmes (89)`, etc.), `NaCl (B2)` (`Sakai (02)`, `Ueda+(08)`, etc.), el corindón (`Al2O3 (Corundum)`: `Sata (02)`, etc.), `Ar` (`Dubrovinsky (98)`, `Ross et al. (86)`, `Jephcoat (98)`, etc.), `Re` (`Zha et al. (04)`, etc.), `Mo` (`Zhao+(00)`, `Huang+(16) MGD`, etc.) y `Pb` (`Strässle+(14)`, etc.) ofrecen igualmente la posibilidad de elegir entre varias referencias. + +## Teoría de las ecuaciones de estado + +La ecuación de estado \( P = P(V, T) \) expresa la relación entre la presión, el volumen y la temperatura de una sustancia; la función de esta herramienta es obtener la presión \( P \) a partir del volumen medido \( V \). La presión se calcula como la suma de un **término de compresión isotérmica** \( P_\text{st}(V) \) a la temperatura de referencia y un **término de presión térmica** \( \Delta P_\text{th} \) debido a la diferencia de temperatura. + +$$P(V, T) = P_\text{st}(V) + \Delta P_\text{th}(V, T)$$ + +Las fórmulas generales que siguen son el marco común que este formulario utiliza para calcular la presión de cada material estándar; cada fuente o bien introduce los parámetros publicados en este marco, o bien usa una ecuación específica de la fuente (véanse los detalles en [Fórmulas por fuente](#per-source) más abajo). Para la pestaña de EOS por cristal del control Crystal Information, consulte [Parámetros del cristal](3-crystal-parameter.md). + +### Símbolos + +| Símbolo | Significado | +| --- | --- | +| \( V_0,\ V \) | volumen de la celda unidad en el estado de referencia / medido | +| \( K_0 \) | módulo de compresibilidad isotérmico a la temperatura y el volumen de referencia | +| \( K_0' \) | derivada de \( K_0 \) respecto a la presión | +| \( K_0'' \) | segunda derivada de \( K_0 \) respecto a la presión (usada en BM4) | +| \( T_0,\ T \) | temperatura de referencia / medida | +| \( \gamma_0 \) | parámetro de Grüneisen al volumen de referencia | +| \( \theta_0 \) | temperatura de Debye al volumen de referencia | +| \( q \) | dependencia del parámetro de Grüneisen con el volumen | +| \( n \) | átomos por unidad fórmula | +| \( R \) | constante de los gases | + +### Término de compresión isotérmica \( P_\text{st}(V) \) + +Sea la razón de compresión \( x = V_0/V \). + +**Birch-Murnaghan de tercer orden (BM3, predeterminado)** + +$$P_\text{st} = \tfrac{3}{2}K_0\left(x^{7/3} - x^{5/3}\right)\left[1 + \tfrac{3}{4}(K_0' - 4)\left(x^{2/3} - 1\right)\right]$$ + +**Vinet**: con \( y = (V/V_0)^{1/3} \), + +$$P_\text{st} = 3K_0\,\frac{1-y}{y^2}\,\exp\!\left[\tfrac{3}{2}(K_0' - 1)(1 - y)\right]$$ + +También están disponibles la ecuación de Birch-Murnaghan de cuarto orden (**BM4**, que añade términos de orden superior con \( K_0'' \)), así como las ecuaciones **AP2** y **Keane**. + +### Término de presión térmica \( \Delta P_\text{th}(V, T) \) + +**Modelo de Mie-Grüneisen-Debye (predeterminado)**: con el volumen molar \( V_m \) (referencia \( V_{m0} \)), el parámetro de Grüneisen y la temperatura de Debye son + +$$\gamma = \gamma_0\left(\frac{V_m}{V_{m0}}\right)^{q},\qquad \theta = \theta_0\exp\!\left[\frac{\gamma_0 - \gamma}{q}\right]$$ + +y la presión térmica es + +$$\Delta P_\text{th} = \frac{\gamma}{V_m}\Bigl[E_\text{th}(T,\theta) - E_\text{th}(T_0,\theta)\Bigr]$$ + +donde \( E_\text{th} \) es la energía interna de Debye + +$$E_\text{th}(T,\theta) = 9nRT\left(\frac{T}{\theta}\right)^3\int_0^{\theta/T}\frac{t^3}{e^t - 1}\,dt.$$ + +**Modelo T-dependence K0&V0**: el módulo de compresibilidad y el volumen de referencia se tratan como funciones de la temperatura, con \( K_{T0} = K_0 + (\partial K/\partial T)(T - T_0) \) y un volumen de referencia corregido por temperatura \( V_0(T) \) obtenido integrando la expansividad térmica \( \alpha(T) = A\times10^{-5} + B\times10^{-9}\,T + C/T^2 \); estos se sustituyen luego en las ecuaciones isotérmicas anteriores. + +Los valores concretos de los parámetros y los antecedentes de la EOS publicada de cada material también se resumen en la página explicativa del autor. + +- [Notas sobre las ecuaciones de estado (EOS)](https://yseto.net/misc/misc-4/misc-4-1) + +## Fórmulas por fuente {#per-source} + +Para cada material estándar, la presión se calcula de una de estas tres maneras según la fuente: + +1. **Fórmula general + parámetros publicados**: combinar la forma isotérmica BM3 / BM4 / Vinet con la presión térmica de Mie-Grüneisen-Debye, introduciendo los valores publicados de la fuente. +2. **Forma cerrada específica de la fuente**: una fórmula propia de esa fuente (indicada donde corresponde). +3. **Interpolación de una tabla P-V-T publicada**: no es una ecuación analítica, sino una interpolación por spline cúbica en dos etapas (a lo largo de la compresión y luego de la temperatura) de los datos tabulados de presión-volumen-temperatura de la fuente. + +A continuación se enumeran las fuentes que FormEOS muestra para cada material (los parámetros son los valores publicados codificados de forma fija en la implementación; K0 en GPa, temperatura en K, razón de volumen V/V0). Para las formas de BM3/BM4/Vinet/Mie-Grüneisen-Debye, véase la sección anterior. + +### Oro (Au) + +| Fuente | Modelo | Parámetros principales | +| --- | --- | --- | +| Jamieson82 | spline de una tabla P-V-T | compresión x=1−V/V0, T=200–1500 K | +| Anderson89 | BM3 + término térmico lineal | K0=166.65, K0'=5.4823, ∂K/∂T=−0.0115 | +| Sim02 | BM3 + Mie-Grüneisen-Debye | K0=167, K0'=5.0; θ0=170, γ0=2.97, q=1.0, n=1 | +| Tsuchiya03 | spline de una tabla P-V-T | T=300–2500 K | +| Yokoo09 | spline de una tabla P-V-T | T=0–3000 K | +| Fratanduono21 | Vinet (isotérmica) | K0=170.09, K0'=5.880 | + +Término térmico de Anderson89: $\Delta P_\text{th} = \left[0.00714 + (\partial K/\partial T)\ln(V_0/V)\right](T-300)$. + +### Platino (Pt) + +| Fuente | Modelo | Parámetros principales | +| --- | --- | --- | +| Jamieson82 | spline de una tabla P-V-T | T=200–1500 K | +| Holmes89 | Vinet (isotérmica) + término térmico lineal | K0=266, K0'=5.81, αT=0.261 | +| Matsui09 | Vinet + Mie-Grüneisen-Debye + término electrónico Pel | K0=273, K0'=5.20; θ0=230, γ0=2.70, q=1.10 | +| Yokoo09 | spline de una tabla P-V-T | T=0–3000 K | +| Fratanduono21 | Vinet (isotérmica) | K0=259.7, K0'=5.839 | + +Término térmico de Holmes89: $\Delta P_\text{th} = \alpha_T K_0 (T-300)/10000$. La presión electrónica $P_\text{el}$ de Matsui09 es un polinomio cúbico en la temperatura (~0.04 GPa en la referencia de 300 K). + +### Argón (Ar) + +| Fuente | Modelo | Parámetros principales | +| --- | --- | --- | +| Ross86 | spline de una tabla P-V (isoterma de 273 K) | volumen molar [cm³/mol] interpolado | +| Jephcoat98 | BM3 + Mie-Grüneisen-Debye | K0=3.03, K0'=7.24; θ0=93.3, γ0=0.5, T0=4 K | + +Jephcoat98 hace γ lineal en el volumen: $\gamma = \gamma_0 + \gamma_1 (V/V_0)$ (γ1=2.20, θ fijada en θ0). + +### Óxido de magnesio (MgO) + +| Fuente | Modelo | Parámetros principales | +| --- | --- | --- | +| Jackson98 | BM3 + Mie-Grüneisen-Debye | K0=162.5, K0'=4.13; θ0=673, γ0=1.41, q=1.3, n=2 | +| Dewaele00 | BM3 + Mie-Grüneisen-Debye | K0=161, K0'=3.94; θ0=800, γ0=1.45, q=0.8, n=2 | +| Aizawa06 | BM3 + Mie-Grüneisen-Debye | K0=160, K0'=4.15; θ0=773, γ0=1.41, q=0.7, n=2 | +| Tange09 Vinet | Vinet + término térmico de Tange | K0=160.63, K0'=4.367; θ0=761, γ0=1.442, a=0.138, b=5.4 | +| Tange09 BM | BM3 + término térmico de Tange | K0=160.64, K0'=4.221; θ0=761, γ0=1.431, a=0.29, b=3.5 | + +El término térmico de Tange usa una dependencia del volumen $\gamma=\gamma_0\left[1+a\left((V/V_0)^{b}-1\right)\right]$ y aproxima la energía interna de Debye mediante un polinomio en θ/T. + +### Cloruro de sodio NaCl (estructura B2) + +| Fuente | Modelo | Parámetros principales | +| --- | --- | --- | +| Sata02 (escala Pt) | forma cerrada de Decker/Sata | Pr=31.14, Kr=143.5, V0=27.17 ų | +| Sata02 (escala MgO) | forma cerrada de Decker/Sata | Pr=32.15, Kr=141.0, V0=27.17 ų | +| Ueda08 | Vinet + término térmico lineal | K0=28.45, K0'=5.16; térmico 0.00468(T−300) | +| Sakai11 BM | BM3 (isotérmica) | K0=47.00, K0'=4.10, V0=37.73 ų | +| Sakai11 Vinet | Vinet (isotérmica) | K0=40.40, K0'=5.04, V0=37.73 ų | + +Forma de Sata: $P = P_r (V/V_0)^{-2/3}\exp\!\left[-(3K_r/P_r-2)\left((V/V_0)^{1/3}-1\right)\right]$. + +### Cloruro de sodio NaCl (estructura B1) + +| Fuente | Modelo | Parámetros principales | +| --- | --- | --- | +| Brown99 | spline de una tabla P-V-T | T=300–1200 K | +| Matsui12 | BM4 + Mie-Grüneisen-Debye | K0=23.7, K0'=5.14, K0''=−0.392; θ0=279, γ0=1.56, q=0.96, n=2 | +| Skelton84 | spline de una tabla P-V-T (deformación lineal 1−a/a0) | T=0–298 K | + +### Corindón Al2O3 + +| Fuente | Modelo | Parámetros principales | +| --- | --- | --- | +| Dubrovinsky98 | BM3 (K0, V0 corregidos por temperatura) | K0=258, K0'=4.88, ∂K/∂T=−0.020; expansión térmica a=2.6e−5, b=1.81e−9, c=−0.67 | + +BM3 se evalúa con $K_T=258+(\partial K/\partial T)(T-300)$ y el $V_0(T)=V_0\exp\!\left[a(T-T_0)+\tfrac{b}{2}(T^2-T_0^2)-c(1/T-1/T_0)\right]$ dilatado térmicamente. + +### Renio (Re) + +| Fuente | Modelo | Parámetros principales | +| --- | --- | --- | +| Zha04 | spline de una tabla P-V-T | x=1−V/V0=0–0.20, T=300–3000 K | +| Anz | Vinet (isotérmica) | K0=352.6, K0'=4.56, V0=29.467 ų | +| Sakai | Vinet (isotérmica) | K0=358, K0'=4.8, V0=29.47 ų | +| Dub | BM4 (isotérmica) | K0=342, K0'=6.15, K0''=−0.029, V0=29.46 ų | + +### Molibdeno (Mo) + +| Fuente | Modelo | Parámetros principales | +| --- | --- | --- | +| Huang16 | BM3 + Mie-Grüneisen-Debye | K0=255, K0'=4.25; θ0=470, γ0=2.01, q=0.6, n=1, z=2 | +| Zhao00 | BM4 + corrección por expansión térmica (T-dependence) | K0=268, K0'=3.81, K0''=−0.0141, ∂K/∂T=−0.0213; expansión térmica A=1.31e−5, B=11.2e−9 | + +Zhao00 evalúa BM4 con $K_{T0}=K_0+(\partial K/\partial T)(T-T_0)$ y un $V_0(T)$ corregido térmicamente. + +### Plomo (Pb) + +| Fuente | Modelo | Parámetros principales | +| --- | --- | --- | +| Strassle14 | Vinet (K0, K0', a0 interpolados por temperatura) | B(T), B'(T), a0(T) interpolados linealmente a partir de tablas medidas (B/B' de 0–300 K, a0 de 0–310 K) | + +## Páginas relacionadas + +- Para registrar cristales y la visualización de la lista de cristales, consulte páginas relacionadas como [Información del perfil](4-profile-parameter.md). + + + +## Tablas P–V–T usadas para la interpolación por spline {#pvt-tables} + +Entre las fuentes enumeradas en [Fórmulas por fuente](#per-source), algunas no tienen una ecuación de forma cerrada y, en su lugar, obtienen la presión **interpolando por spline una tabla P–V–T publicada**. Estas tablas no están incluidas en la página explicativa externa ([yseto.net](https://yseto.net/misc/misc-4/misc-4-1)), por lo que los datos brutos que utiliza la implementación se reproducen literalmente a continuación (fuente: `EOS.cs` / `FormEOS.cs`). + +**Procedimiento de interpolación**: para cada columna de temperatura se construye una spline cúbica a lo largo de la compresión \( x \) (normalmente \( x = 1 - V/V_0 \); para Skelton, la deformación lineal \( x = 1 - a/a_0 \)) y se evalúa en el \( x \) objetivo; las presiones resultantes se interpolan luego por spline cúbica a lo largo de la temperatura \( T \) hasta la temperatura objetivo (spline en dos etapas). Las celdas en blanco indican valores ausentes en los datos de la fuente (no se usan en la interpolación). Las presiones están en GPa salvo que se indique otra cosa. + + +??? note "Oro (Au) — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -2.28 | -1.52 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.11 | 3.88 | 4.66 | 5.43 | 6.2 | 6.98 | 7.75 | + | -0.005 | -1.51 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.1 | 3.88 | 4.65 | 5.42 | 6.2 | 6.97 | 7.75 | 8.52 | + | 0 | -0.7 | 0.05 | 0.82 | 1.59 | 2.36 | 3.13 | 3.9 | 4.68 | 5.45 | 6.23 | 7 | 7.77 | 8.55 | 9.32 | + | 0.005 | 0.13 | 0.89 | 1.65 | 2.42 | 3.19 | 3.96 | 4.74 | 5.51 | 6.28 | 7.06 | 7.83 | 8.61 | 9.38 | 10.16 | + | 0.01 | 1 | 1.75 | 2.52 | 3.29 | 4.06 | 4.83 | 5.6 | 6.38 | 7.15 | 7.92 | 8.7 | 9.47 | 10.25 | 11.02 | + | 0.015 | 1.9 | 2.65 | 3.42 | 4.19 | 4.96 | 5.73 | 6.5 | 7.27 | 8.05 | 8.82 | 9.6 | 10.37 | 11.14 | 11.92 | + | 0.02 | 2.83 | 3.59 | 4.35 | 5.12 | 5.89 | 6.66 | 7.44 | 8.21 | 8.98 | 9.76 | 10.53 | 11.3 | 12.08 | 12.85 | + | 0.025 | 3.8 | 4.56 | 5.32 | 6.09 | 6.86 | 7.63 | 8.4 | 9.18 | 9.95 | 10.72 | 11.5 | 12.27 | 13.05 | 13.82 | + | 0.03 | 4.81 | 5.56 | 6.33 | 7.09 | 7.86 | 8.64 | 9.41 | 10.18 | 10.96 | 11.73 | 12.5 | 13.28 | 14.05 | 14.83 | + | 0.035 | 5.85 | 6.61 | 7.37 | 8.14 | 8.91 | 9.68 | 10.45 | 11.22 | 12 | 12.77 | 13.54 | 14.32 | 15.09 | 15.87 | + | 0.04 | 6.94 | 7.69 | 8.45 | 9.22 | 9.99 | 10.76 | 11.53 | 12.3 | 13.08 | 13.85 | 14.62 | 15.4 | 16.17 | 16.95 | + | 0.045 | 8.06 | 8.81 | 9.57 | 10.34 | 11.11 | 11.88 | 12.65 | 13.42 | 14.2 | 14.97 | 15.74 | 16.52 | 17.29 | 18.07 | + | 0.05 | 9.22 | 9.97 | 10.73 | 11.5 | 12.27 | 13.04 | 13.81 | 14.58 | 15.36 | 16.13 | 16.9 | 17.68 | 18.45 | 19.23 | + | 0.055 | 10.42 | 11.17 | 11.93 | 12.7 | 13.47 | 14.24 | 15.01 | 15.78 | 16.56 | 17.33 | 18.1 | 18.88 | 19.65 | 20.43 | + | 0.06 | 11.66 | 12.41 | 13.17 | 13.94 | 14.71 | 15.48 | 16.25 | 17.02 | 17.8 | 18.57 | 19.34 | 20.12 | 20.89 | 21.67 | + | 0.065 | 12.95 | 13.7 | 14.46 | 15.22 | 15.99 | 16.76 | 17.54 | 18.31 | 19.08 | 19.86 | 20.63 | 21.4 | 22.18 | 22.95 | + | 0.07 | 14.28 | 15.03 | 15.79 | 16.55 | 17.32 | 18.09 | 18.86 | 19.64 | 20.41 | 21.18 | 21.96 | 22.73 | 23.5 | 24.28 | + | 0.075 | 15.65 | 16.4 | 17.16 | 17.93 | 18.69 | 19.47 | 20.24 | 21.01 | 21.78 | 22.56 | 23.33 | 24.1 | 24.88 | 25.65 | + | 0.08 | 17.07 | 17.82 | 18.58 | 19.34 | 20.11 | 20.88 | 21.66 | 22.43 | 23.2 | 23.97 | 24.75 | 25.52 | 26.29 | 27.07 | + | 0.085 | 18.54 | 19.28 | 20.04 | 20.81 | 21.58 | 22.35 | 23.12 | 23.89 | 24.66 | 25.44 | 26.21 | 26.98 | 27.76 | 28.53 | + | 0.09 | 20.05 | 20.8 | 21.56 | 22.32 | 23.09 | 23.86 | 24.63 | 25.4 | 26.17 | 26.95 | 27.72 | 28.5 | 29.27 | 30.04 | + | 0.095 | 21.61 | 22.36 | 23.11 | 23.88 | 24.65 | 25.42 | 26.19 | 26.96 | 27.73 | 28.51 | 29.28 | 30.05 | 30.83 | 31.6 | + | 0.1 | 23.22 | 23.96 | 24.72 | 25.49 | 26.25 | 27.02 | 27.8 | 28.57 | 29.34 | 30.11 | 30.89 | 31.66 | 32.43 | 33.21 | + | 0.105 | 24.88 | 25.62 | 26.38 | 27.14 | 27.91 | 28.68 | 29.45 | 30.22 | 31 | 31.77 | 32.54 | 33.32 | 34.09 | 34.86 | + | 0.11 | 26.59 | 27.33 | 28.09 | 28.85 | 29.62 | 30.39 | 31.16 | 31.93 | 32.7 | 33.47 | 34.25 | 35.02 | 35.79 | 36.57 | + | 0.115 | 28.35 | 29.09 | 29.84 | 30.61 | 31.37 | 32.14 | 32.91 | 33.69 | 34.46 | 35.23 | 36 | 36.78 | 37.55 | 38.32 | + | 0.12 | 30.18 | 30.92 | 31.67 | 32.43 | 33.2 | 33.97 | 34.74 | 35.51 | 36.28 | 37.06 | 37.83 | 38.6 | 39.38 | 40.15 | + | 0.125 | 32.01 | 32.74 | 33.5 | 34.26 | 35.02 | 35.79 | 36.56 | 37.34 | 38.11 | 38.88 | 39.65 | 40.43 | 41.2 | 41.97 | + | 0.13 | 33.89 | 34.62 | 35.37 | 36.14 | 36.9 | 37.67 | 38.44 | 39.21 | 39.99 | 40.76 | 41.53 | 42.3 | 43.08 | 43.85 | + | 0.135 | 35.82 | 36.56 | 37.31 | 38.07 | 38.84 | 39.61 | 40.38 | 41.15 | 41.92 | 42.69 | 43.46 | 44.24 | 45.01 | 45.78 | + | 0.14 | 37.82 | 38.55 | 39.3 | 40.06 | 40.83 | 41.6 | 42.37 | 43.14 | 43.91 | 44.68 | 45.45 | 46.23 | 47 | 47.77 | + | 0.145 | 39.87 | 40.6 | 41.35 | 42.11 | 42.88 | 43.65 | 44.42 | 45.19 | 45.96 | 46.73 | 47.5 | 48.28 | 49.05 | 49.82 | + | 0.15 | 41.98 | 42.71 | 43.46 | 44.22 | 44.99 | 45.76 | 46.53 | 47.3 | 48.07 | 48.84 | 49.61 | 50.39 | 51.16 | 51.93 | + | 0.155 | 44.16 | 44.89 | 45.64 | 46.4 | 47.16 | 47.93 | 48.7 | 49.47 | 50.24 | 51.01 | 51.79 | 52.56 | 53.33 | 54.11 | + | 0.16 | 46.4 | 47.13 | 47.88 | 48.63 | 49.4 | 50.17 | 50.94 | 51.71 | 52.48 | 53.25 | 54.02 | 54.8 | 55.57 | 56.34 | + | 0.165 | 48.71 | 49.43 | 50.18 | 50.94 | 51.7 | 52.47 | 53.24 | 54.01 | 54.78 | 55.55 | 56.33 | 57.1 | 57.87 | 58.64 | + | 0.17 | 51.08 | 51.8 | 52.55 | 53.31 | 54.07 | 54.84 | 55.61 | 56.38 | 57.15 | 57.92 | 58.7 | 59.47 | 60.24 | 61.02 | + | 0.175 | 53.53 | 54.25 | 54.99 | 55.75 | 56.52 | 57.28 | 58.05 | 58.82 | 59.59 | 60.36 | 61.14 | 61.91 | 62.68 | 63.46 | + | 0.18 | 56.04 | 56.76 | 57.51 | 58.27 | 59.03 | 59.8 | 60.56 | 61.33 | 62.11 | 62.88 | 63.65 | 64.42 | 65.19 | 65.97 | + | 0.185 | 58.64 | 59.35 | 60.1 | 60.85 | 61.62 | 62.38 | 63.15 | 63.92 | 64.69 | 65.46 | 66.24 | 67.01 | 67.78 | 68.55 | + | 0.19 | 61.3 | 62.02 | 62.76 | 63.52 | 64.28 | 65.05 | 65.82 | 66.59 | 67.36 | 68.13 | 68.9 | 69.67 | 70.44 | 71.22 | + | 0.195 | 64.05 | 64.76 | 65.51 | 66.26 | 67.02 | 67.79 | 68.56 | 69.33 | 70.1 | 70.87 | 71.64 | 72.41 | 73.19 | 73.96 | + | 0.2 | 66.88 | 67.59 | 68.33 | 69.09 | 69.85 | 70.61 | 71.38 | 72.15 | 72.92 | 73.69 | 74.46 | 75.24 | 76.01 | 76.78 | + | 0.205 | 69.79 | 70.5 | 71.24 | 71.99 | 72.76 | 73.52 | 74.29 | 75.06 | 75.83 | 76.6 | 77.37 | 78.14 | 78.92 | 79.69 | + | 0.21 | 72.79 | 73.49 | 74.23 | 74.99 | 75.75 | 76.51 | 77.28 | 78.05 | 78.82 | 79.59 | 80.36 | 81.14 | 81.91 | 82.68 | + | 0.215 | 75.87 | 76.58 | 77.32 | 78.07 | 78.83 | 79.6 | 80.36 | 81.13 | 81.9 | 82.67 | 83.44 | 84.22 | 84.99 | 85.76 | + | 0.22 | 79.05 | 79.76 | 80.49 | 81.25 | 82.01 | 82.77 | 83.54 | 84.3 | 85.07 | 85.85 | 86.62 | 87.39 | 88.16 | 88.93 | + | 0.225 | 82.32 | 83.03 | 83.76 | 84.51 | 85.27 | 86.04 | 86.8 | 87.57 | 88.34 | 89.11 | 89.88 | 90.66 | 91.43 | 92.2 | + + +??? note "Oro (Au) — Tsuchiya (2003)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | + |---|---|---|---|---|---|---| + | 0 | 0 | 1.52 | 5.35 | 9.19 | 13.04 | 16.88 | + | 0.02 | 3.55 | 5.04 | 8.78 | 12.54 | 16.29 | 20.05 | + | 0.04 | 7.68 | 9.13 | 12.79 | 16.45 | 20.12 | 23.79 | + | 0.06 | 12.42 | 13.83 | 17.4 | 20.98 | 24.56 | 28.14 | + | 0.08 | 17.86 | 19.23 | 22.71 | 26.2 | 29.7 | 33.19 | + | 0.1 | 24.12 | 25.46 | 28.85 | 32.25 | 35.66 | 39.07 | + | 0.12 | 31.3 | 32.6 | 35.9 | 39.22 | 42.54 | 45.86 | + | 0.14 | 39.52 | 40.78 | 43.99 | 47.22 | 50.45 | 53.68 | + | 0.16 | 48.94 | 50.17 | 53.29 | 56.43 | 59.58 | 62.72 | + | 0.18 | 59.76 | 60.95 | 63.98 | 67.03 | 70.09 | 73.15 | + | 0.2 | 72.11 | 73.26 | 76.21 | 79.18 | 82.14 | 85.11 | + | 0.22 | 86.36 | 87.48 | 90.34 | 93.22 | 96.1 | 98.98 | + | 0.24 | 102.65 | 103.73 | 106.5 | 109.29 | 112.08 | 114.88 | + | 0.26 | 121.38 | 122.42 | 125.1 | 127.8 | 130.51 | 133.21 | + | 0.28 | 142.98 | 143.99 | 146.58 | 149.19 | 151.81 | 154.43 | + | 0.3 | 167.77 | 168.74 | 171.24 | 173.77 | 176.3 | 178.83 | + | 0.32 | 196.48 | 197.41 | 199.83 | 202.26 | 204.7 | 207.15 | + | 0.34 | 229.56 | 230.45 | 232.78 | 235.13 | 237.49 | 239.84 | + + +??? note "Oro (Au) — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.73 | 0 | 1.42 | 4.99 | 8.58 | 12.18 | | | + | 0.02 | 1.92 | 3.59 | 4.98 | 8.49 | 12.02 | 15.56 | | | + | 0.04 | 6.08 | 7.7 | 9.07 | 12.53 | 16 | 19.48 | 22.99 | | + | 0.06 | 10.83 | 12.41 | 13.76 | 17.16 | 20.59 | 24.02 | 27.47 | | + | 0.08 | 16.26 | 17.8 | 19.13 | 22.49 | 25.87 | 29.26 | 32.67 | 36.1 | + | 0.1 | 22.46 | 23.96 | 25.27 | 28.59 | 31.93 | 35.29 | 38.66 | 42.06 | + | 0.12 | 29.55 | 31.01 | 32.3 | 35.59 | 38.91 | 42.23 | 45.58 | 48.94 | + | 0.14 | 37.65 | 39.07 | 40.36 | 43.62 | 46.91 | 50.21 | 53.53 | 56.87 | + | 0.16 | 46.93 | 48.31 | 49.59 | 52.83 | 56.1 | 59.39 | 62.69 | 66.01 | + | 0.18 | 57.55 | 58.9 | 60.17 | 63.4 | 66.66 | 69.93 | 73.22 | 76.53 | + | 0.2 | 69.73 | 71.05 | 72.31 | 75.54 | 78.79 | 82.06 | 85.34 | 88.65 | + | 0.22 | 83.71 | 85.01 | 86.27 | 89.49 | 92.74 | 96.01 | 99.3 | 102.61 | + | 0.24 | 99.8 | 101.07 | 102.33 | 105.56 | 108.82 | 112.1 | 115.39 | 118.71 | + | 0.26 | 118.34 | 119.58 | 120.84 | 124.08 | 127.36 | 130.65 | 133.96 | 137.3 | + | 0.28 | 139.75 | 140.96 | 142.23 | 145.49 | 148.78 | 152.1 | 155.43 | 158.79 | + | 0.3 | 164.52 | 165.71 | 166.98 | 170.26 | 173.59 | 176.93 | 180.3 | 183.68 | + | 0.32 | 193.25 | 194.42 | 195.7 | 199.01 | 202.37 | 205.75 | 209.16 | 212.58 | + | 0.34 | 226.67 | 227.82 | 229.1 | 232.46 | 235.86 | 239.29 | 242.74 | 246.2 | + | 0.36 | 265.66 | 266.78 | 268.08 | 271.48 | 274.93 | 278.41 | 281.91 | 285.44 | + | 0.38 | 311.29 | 312.39 | 313.7 | 317.15 | 320.66 | 324.2 | 327.77 | 331.35 | + | 0.4 | 364.87 | 365.95 | 367.27 | 370.78 | 374.37 | 377.98 | 381.61 | 385.26 | + + +??? note "Platino (Pt) — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -3.2 | -2.56 | -1.92 | -1.26 | -0.61 | 0.04 | 0.7 | 1.36 | 2.01 | 2.67 | 3.33 | 3.98 | 4.64 | 5.3 | + | -0.005 | -1.92 | -1.28 | -0.63 | 0.02 | 0.67 | 1.33 | 1.98 | 2.64 | 3.3 | 3.95 | 4.61 | 5.27 | 5.92 | 6.58 | + | 0 | -0.59 | 0.05 | 0.69 | 1.34 | 2 | 2.65 | 3.31 | 3.96 | 4.62 | 5.28 | 5.93 | 6.59 | 7.25 | 7.91 | + | 0.005 | 0.78 | 1.41 | 2.06 | 2.71 | 3.37 | 4.02 | 4.68 | 5.33 | 5.99 | 6.65 | 7.3 | 7.96 | 8.62 | 9.27 | + | 0.01 | 2.19 | 2.83 | 3.47 | 4.12 | 4.78 | 5.43 | 6.09 | 6.74 | 7.4 | 8.06 | 8.72 | 9.37 | 10.03 | 10.69 | + | 0.015 | 3.65 | 4.29 | 4.93 | 5.58 | 6.24 | 6.89 | 7.55 | 8.2 | 8.86 | 9.52 | 10.17 | 10.83 | 11.49 | 12.15 | + | 0.02 | 5.16 | 5.79 | 6.44 | 7.09 | 7.74 | 8.4 | 9.05 | 9.71 | 10.36 | 11.02 | 11.68 | 12.34 | 12.99 | 13.65 | + | 0.025 | 6.71 | 7.35 | 7.99 | 8.64 | 9.3 | 9.95 | 10.61 | 11.26 | 11.92 | 12.58 | 13.23 | 13.89 | 14.55 | 15.2 | + | 0.03 | 8.32 | 8.95 | 9.6 | 10.25 | 10.9 | 11.55 | 12.21 | 12.87 | 13.52 | 14.18 | 14.84 | 15.49 | 16.15 | 16.81 | + | 0.035 | 9.97 | 10.61 | 11.25 | 11.9 | 12.56 | 13.21 | 13.87 | 14.52 | 15.18 | 15.83 | 16.49 | 17.15 | 17.81 | 18.46 | + | 0.04 | 11.68 | 12.32 | 12.96 | 13.61 | 14.26 | 14.92 | 15.57 | 16.23 | 16.89 | 17.54 | 18.2 | 18.86 | 19.51 | 20.17 | + | 0.045 | 13.45 | 14.08 | 14.73 | 15.38 | 16.03 | 16.68 | 17.34 | 17.99 | 18.65 | 19.31 | 19.96 | 20.62 | 21.28 | 21.93 | + | 0.05 | 15.27 | 15.9 | 16.55 | 17.2 | 17.85 | 18.5 | 19.16 | 19.81 | 20.47 | 21.13 | 21.78 | 22.44 | 23.1 | 23.75 | + | 0.055 | 17.15 | 17.78 | 18.43 | 19.07 | 19.73 | 20.38 | 21.04 | 21.69 | 22.35 | 23 | 23.66 | 24.32 | 24.98 | 25.63 | + | 0.06 | 19.09 | 19.72 | 20.36 | 21.01 | 21.67 | 22.32 | 22.97 | 23.63 | 24.29 | 24.94 | 25.6 | 26.26 | 26.91 | 27.57 | + | 0.065 | 21.09 | 21.72 | 22.37 | 23.01 | 23.67 | 24.32 | 24.98 | 25.63 | 26.29 | 26.94 | 27.6 | 28.26 | 28.91 | 29.57 | + | 0.07 | 23.16 | 23.79 | 24.43 | 25.08 | 25.73 | 26.39 | 27.04 | 27.7 | 28.35 | 29.01 | 29.67 | 30.32 | 30.98 | 31.64 | + | 0.075 | 25.29 | 25.92 | 26.56 | 27.21 | 27.86 | 28.52 | 29.17 | 29.83 | 30.48 | 31.14 | 31.8 | 32.45 | 33.11 | 33.77 | + | 0.08 | 27.49 | 28.12 | 28.76 | 29.41 | 30.06 | 30.72 | 31.37 | 32.03 | 32.68 | 33.34 | 34 | 34.65 | 35.31 | 35.97 | + | 0.085 | 29.77 | 30.39 | 31.03 | 31.68 | 32.33 | 32.99 | 33.64 | 34.3 | 34.95 | 35.61 | 36.27 | 36.92 | 37.58 | 38.24 | + | 0.09 | 32.11 | 32.74 | 33.38 | 34.03 | 34.68 | 35.33 | 35.98 | 36.64 | 37.3 | 37.95 | 38.61 | 39.27 | 39.92 | 40.58 | + | 0.095 | 34.53 | 35.16 | 35.8 | 36.44 | 37.1 | 37.75 | 38.4 | 39.06 | 39.71 | 40.37 | 41.03 | 41.68 | 42.34 | 43 | + | 0.1 | 37.03 | 37.65 | 38.29 | 38.94 | 39.59 | 40.25 | 40.9 | 41.55 | 42.21 | 42.87 | 43.52 | 44.18 | 44.84 | 45.49 | + | 0.105 | 39.61 | 40.23 | 40.87 | 41.52 | 42.17 | 42.82 | 43.48 | 44.13 | 44.79 | 45.44 | 46.1 | 46.76 | 47.41 | 48.07 | + | 0.11 | 42.27 | 42.89 | 43.53 | 44.18 | 44.83 | 45.48 | 46.14 | 46.79 | 47.45 | 48.1 | 48.76 | 49.42 | 50.07 | 50.73 | + | 0.115 | 45.02 | 45.64 | 46.28 | 46.93 | 47.58 | 48.23 | 48.88 | 49.54 | 50.19 | 50.85 | 51.51 | 52.16 | 52.82 | 53.48 | + | 0.12 | 47.85 | 48.48 | 49.11 | 49.76 | 50.41 | 51.06 | 51.72 | 52.37 | 53.03 | 53.68 | 54.34 | 55 | 55.65 | 56.31 | + | 0.125 | 50.78 | 51.4 | 52.04 | 52.69 | 53.34 | 53.99 | 54.64 | 55.3 | 55.95 | 56.61 | 57.27 | 57.92 | 58.58 | 59.24 | + | 0.13 | 53.81 | 54.43 | 55.07 | 55.71 | 56.36 | 57.01 | 57.67 | 58.32 | 58.98 | 59.63 | 60.29 | 60.95 | 61.6 | 62.26 | + | 0.135 | 56.93 | 57.55 | 58.19 | 58.83 | 59.48 | 60.13 | 60.79 | 61.44 | 62.1 | 62.75 | 63.41 | 64.07 | 64.72 | 65.38 | + | 0.14 | 60.16 | 60.77 | 61.41 | 62.06 | 62.71 | 63.36 | 64.01 | 64.67 | 65.32 | 65.98 | 66.63 | 67.29 | 67.95 | 68.6 | + | 0.145 | 63.49 | 64.1 | 64.74 | 65.39 | 66.04 | 66.69 | 67.34 | 68 | 68.65 | 69.31 | 69.96 | 70.62 | 71.28 | 71.93 | + | 0.15 | 66.93 | 67.54 | 68.18 | 68.83 | 69.47 | 70.13 | 70.78 | 71.43 | 72.09 | 72.74 | 73.4 | 74.06 | 74.71 | 75.37 | + | 0.155 | 70.48 | 71.1 | 71.73 | 72.38 | 73.03 | 73.68 | 74.33 | 74.99 | 75.64 | 76.3 | 76.95 | 77.61 | 78.27 | 78.92 | + | 0.16 | 74.16 | 74.77 | 75.4 | 76.05 | 76.7 | 77.35 | 78 | 78.66 | 79.31 | 79.97 | 80.62 | 81.28 | 81.94 | 82.59 | + | 0.165 | 77.95 | 78.56 | 79.2 | 79.84 | 80.49 | 81.14 | 81.79 | 82.45 | 83.1 | 83.76 | 84.41 | 85.07 | 85.73 | 86.38 | + | 0.17 | 81.87 | 82.48 | 83.12 | 83.76 | 84.41 | 85.06 | 85.71 | 86.37 | 87.02 | 87.68 | 88.33 | 88.99 | 89.65 | 90.3 | + | 0.175 | 85.93 | 86.54 | 87.17 | 87.81 | 88.46 | 89.11 | 89.76 | 90.42 | 91.07 | 91.73 | 92.38 | 93.04 | 93.7 | 94.35 | + | 0.18 | 90.11 | 90.72 | 91.36 | 92 | 92.65 | 93.3 | 93.95 | 94.6 | 95.26 | 95.91 | 96.57 | 97.23 | 97.88 | 98.54 | + + +??? note "Platino (Pt) — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.76 | 0 | 1.52 | 5.37 | 9.25 | 13.15 | 17.09 | 21.06 | + | 0.02 | 4.18 | 5.89 | 7.38 | 11.16 | 14.97 | 18.81 | 22.67 | 26.57 | + | 0.04 | 10.9 | 12.55 | 14.02 | 17.74 | 21.49 | 25.27 | 29.07 | 32.92 | + | 0.06 | 18.48 | 20.09 | 21.53 | 25.2 | 28.91 | 32.63 | 36.39 | 40.18 | + | 0.08 | 27.06 | 28.62 | 30.04 | 33.67 | 37.33 | 41.02 | 44.73 | 48.48 | + | 0.1 | 36.76 | 38.28 | 39.68 | 43.28 | 46.9 | 50.56 | 54.24 | 57.96 | + | 0.12 | 47.73 | 49.21 | 50.61 | 54.18 | 57.78 | 61.4 | 65.06 | 68.76 | + | 0.14 | 60.16 | 61.61 | 63 | 66.54 | 70.13 | 73.74 | 77.38 | 81.06 | + | 0.16 | 74.26 | 75.68 | 77.06 | 80.59 | 84.17 | 87.77 | 91.41 | 95.08 | + | 0.18 | 90.28 | 91.66 | 93.04 | 96.57 | 100.14 | 103.74 | 107.38 | 111.05 | + | 0.2 | 108.48 | 109.85 | 111.22 | 114.75 | 118.33 | 121.94 | 125.58 | 129.26 | + | 0.22 | 129.22 | 130.56 | 131.93 | 135.48 | 139.07 | 142.7 | 146.35 | 150.05 | + | 0.24 | 152.88 | 154.2 | 155.57 | 159.14 | 162.75 | 166.4 | 170.08 | 173.8 | + | 0.26 | 179.94 | 181.23 | 182.61 | 186.2 | 189.84 | 193.52 | 197.24 | 200.98 | + | 0.28 | 210.93 | 212.2 | 213.59 | 217.21 | 220.9 | 224.61 | 228.37 | 232.15 | + | 0.3 | 246.53 | 247.77 | 249.17 | 252.83 | 256.56 | 260.33 | 264.13 | 267.97 | + | 0.32 | 287.51 | 288.74 | 290.14 | 293.85 | 297.64 | 301.46 | 305.32 | 309.21 | + | 0.34 | 334.83 | 336.03 | 337.45 | 341.21 | 345.06 | 348.95 | 352.87 | 356.83 | + | 0.36 | 389.62 | 390.8 | 392.23 | 396.06 | 399.98 | 403.94 | 407.94 | 411.97 | + | 0.38 | 453.28 | 454.44 | 455.89 | 459.79 | 463.78 | 467.83 | 471.9 | 476.02 | + | 0.4 | 527.51 | 528.64 | 530.11 | 534.08 | 538.17 | 542.3 | 546.47 | 550.69 | + + +??? note "NaCl (B1) — Brown (1999)" + + | x = 1−V/V₀ | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | + |---|---|---|---|---|---|---|---|---|---|---| + | 0.3197 | 23.68 | 23.91 | 24.15 | 24.4 | 24.64 | 24.89 | 25.14 | 25.39 | 25.64 | 25.9 | + | 0.3147 | 22.88 | 23.11 | 23.36 | 23.6 | 23.85 | 24.1 | 24.35 | 24.6 | 24.85 | 25.11 | + | 0.31 | 22.1 | 22.34 | 22.58 | 22.83 | 23.08 | 23.33 | 23.58 | 23.83 | 24.09 | 24.34 | + | 0.305 | 21.35 | 21.59 | 21.83 | 22.08 | 22.33 | 22.58 | 22.83 | 23.08 | 23.34 | 23.59 | + | 0.3002 | 20.62 | 20.85 | 21.1 | 21.35 | 21.6 | 21.85 | 22.1 | 22.36 | 22.61 | 22.87 | + | 0.2952 | 19.9 | 20.14 | 20.39 | 20.64 | 20.89 | 21.14 | 21.39 | 21.65 | 21.9 | 22.16 | + | 0.2903 | 19.21 | 19.45 | 19.69 | 19.94 | 20.2 | 20.45 | 20.7 | 20.96 | 21.22 | 21.47 | + | 0.2855 | 18.53 | 18.77 | 19.02 | 19.27 | 19.52 | 19.78 | 20.03 | 20.29 | 20.55 | 20.8 | + | 0.2805 | 17.87 | 18.12 | 18.37 | 18.62 | 18.87 | 19.13 | 19.38 | 19.64 | 19.9 | 20.16 | + | 0.2755 | 17.24 | 17.48 | 17.73 | 17.98 | 18.24 | 18.49 | 18.75 | 19.01 | 19.27 | 19.53 | + | 0.2708 | 16.62 | 16.86 | 17.11 | 17.36 | 17.62 | 17.88 | 18.14 | 18.39 | 18.65 | 18.91 | + | 0.2658 | 16.01 | 16.26 | 16.51 | 16.76 | 17.02 | 17.28 | 17.54 | 17.8 | 18.06 | 18.32 | + | 0.261 | 15.43 | 15.67 | 15.93 | 16.18 | 16.44 | 16.7 | 16.96 | 17.22 | 17.48 | 17.74 | + | 0.2561 | 14.86 | 15.11 | 15.36 | 15.62 | 15.87 | 16.13 | 16.39 | 16.66 | 16.92 | 17.18 | + | 0.2511 | 14.31 | 14.55 | 14.81 | 15.07 | 15.33 | 15.59 | 15.85 | 16.11 | 16.37 | 16.63 | + | 0.2463 | 13.77 | 14.02 | 14.27 | 14.53 | 14.79 | 15.05 | 15.32 | 15.58 | 15.84 | 16.1 | + | 0.2413 | 13.25 | 13.5 | 13.75 | 14.01 | 14.27 | 14.54 | 14.8 | 15.06 | 15.33 | 15.59 | + | 0.2364 | 12.74 | 12.99 | 13.25 | 13.51 | 13.77 | 14.03 | 14.3 | 14.56 | 14.83 | 15.09 | + | 0.2316 | 12.25 | 12.5 | 12.76 | 13.02 | 13.28 | 13.55 | 13.81 | 14.08 | 14.34 | 14.61 | + | 0.2266 | 11.78 | 12.03 | 12.29 | 12.55 | 12.81 | 13.07 | 13.34 | 13.61 | 13.87 | 14.14 | + | 0.2219 | 11.31 | 11.56 | 11.82 | 12.09 | 12.35 | 12.62 | 12.88 | 13.15 | 13.42 | 13.68 | + | 0.2169 | 10.86 | 11.12 | 11.38 | 11.64 | 11.9 | 12.17 | 12.44 | 12.71 | 12.97 | 13.24 | + | 0.2119 | 10.43 | 10.68 | 10.94 | 11.21 | 11.47 | 11.74 | 12.01 | 12.27 | 12.54 | 12.81 | + | 0.2071 | 10 | 10.26 | 10.52 | 10.78 | 11.05 | 11.32 | 11.59 | 11.86 | 12.13 | 12.4 | + | 0.2022 | 9.59 | 9.85 | 10.11 | 10.38 | 10.64 | 10.91 | 11.18 | 11.45 | 11.72 | 11.99 | + | 0.1972 | 9.19 | 9.45 | 9.71 | 9.98 | 10.25 | 10.52 | 10.79 | 11.06 | 11.33 | 11.6 | + | 0.1924 | 8.81 | 9.06 | 9.33 | 9.6 | 9.86 | 10.13 | 10.41 | 10.68 | 10.95 | 11.22 | + | 0.1874 | 8.43 | 8.69 | 8.95 | 9.22 | 9.49 | 9.76 | 10.03 | 10.31 | 10.58 | 10.85 | + | 0.1827 | 8.06 | 8.32 | 8.59 | 8.86 | 9.13 | 9.4 | 9.67 | 9.95 | 10.22 | 10.49 | + | 0.1777 | 7.71 | 7.97 | 8.24 | 8.51 | 8.78 | 9.05 | 9.33 | 9.6 | 9.87 | 10.15 | + | 0.1727 | 7.37 | 7.63 | 7.9 | 8.17 | 8.44 | 8.71 | 8.99 | 9.26 | 9.54 | 9.81 | + | 0.168 | 7.03 | 7.3 | 7.56 | 7.84 | 8.11 | 8.38 | 8.66 | 8.93 | 9.21 | 9.48 | + | 0.163 | 6.71 | 6.97 | 7.24 | 7.51 | 7.79 | 8.06 | 8.34 | 8.61 | 8.89 | 9.17 | + | 0.1582 | 6.39 | 6.66 | 6.93 | 7.2 | 7.48 | 7.75 | 8.03 | 8.31 | 8.58 | 8.86 | + | 0.1532 | 6.09 | 6.35 | 6.63 | 6.9 | 7.17 | 7.45 | 7.73 | 8.01 | 8.28 | 8.56 | + | 0.1483 | 5.79 | 6.06 | 6.33 | 6.61 | 6.88 | 7.16 | 7.44 | 7.72 | 7.99 | 8.27 | + | 0.1435 | 5.5 | 5.77 | 6.04 | 6.32 | 6.6 | 6.88 | 7.15 | 7.43 | 7.71 | 7.99 | + | 0.1336 | 4.95 | 5.22 | 5.5 | 5.78 | 6.06 | 6.33 | 6.62 | 6.9 | 7.18 | 7.46 | + | 0.1238 | 4.44 | 4.71 | 4.99 | 5.26 | 5.55 | 5.83 | 6.11 | 6.39 | 6.67 | 6.96 | + | 0.1141 | 3.95 | 4.22 | 4.5 | 4.78 | 5.07 | 5.35 | 5.63 | 5.92 | 6.2 | 6.49 | + | 0.1043 | 3.49 | 3.77 | 4.05 | 4.33 | 4.62 | 4.9 | 5.19 | 5.47 | 5.76 | 6.04 | + | 0.0944 | 3.07 | 3.34 | 3.62 | 3.91 | 4.19 | 4.48 | 4.77 | 5.05 | 5.34 | 5.63 | + | 0.0846 | 2.66 | 2.94 | 3.22 | 3.51 | 3.8 | 4.08 | 4.37 | 4.66 | 4.95 | 5.24 | + | 0.0749 | 2.28 | 2.56 | 2.85 | 3.13 | 3.42 | 3.71 | 4 | 4.29 | 4.58 | 4.87 | + | 0.0652 | 1.92 | 2.2 | 2.49 | 2.78 | 3.07 | 3.36 | 3.65 | 3.94 | 4.23 | 4.52 | + | 0.0554 | 1.58 | 1.86 | 2.15 | 2.44 | 2.73 | 3.02 | 3.31 | 3.6 | 3.89 | 4.19 | + | 0.0407 | 1.1 | 1.39 | 1.68 | 1.97 | 2.26 | 2.55 | 2.84 | 3.13 | 3.43 | 3.72 | + | 0.026 | 0.67 | 0.95 | 1.24 | 1.53 | 1.82 | 2.12 | 2.41 | 2.7 | 3 | 3.29 | + | 0.0113 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | 2.6 | 2.9 | + | 0.0015 | 0.03 | 0.32 | 0.6 | 0.89 | 1.19 | 1.48 | 1.77 | 2.06 | 2.36 | 2.65 | + | 0 | 0 | | | | | | | | | | + | -0.0035 | -0.09 | 0.2 | 0.49 | 0.78 | 1.07 | 1.36 | 1.65 | 1.95 | 2.24 | 2.53 | + | -0.0132 | | -0.02 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | + | -0.0229 | | | 0.06 | 0.35 | 0.64 | 0.93 | 1.22 | 1.51 | 1.8 | 2.09 | + | -0.0329 | | | -0.13 | 0.15 | 0.44 | 0.73 | 1.02 | 1.31 | 1.6 | 1.89 | + | -0.0426 | | | | -0.03 | 0.25 | 0.54 | 0.83 | 1.11 | 1.4 | 1.69 | + | -0.0524 | | | | | 0.08 | 0.36 | 0.65 | 0.93 | 1.22 | 1.5 | + | -0.0671 | | | | | -0.16 | 0.12 | 0.4 | 0.68 | 0.96 | 1.25 | + | -0.0818 | | | | | | -0.1 | 0.17 | 0.45 | 0.73 | 1.01 | + | -0.1013 | | | | | | | -0.09 | 0.18 | 0.46 | 0.73 | + | -0.121 | | | | | | | | -0.05 | 0.22 | 0.48 | + | -0.1405 | | | | | | | | | 0.01 | 0.27 | + | -0.1602 | | | | | | | | | -0.18 | 0.08 | + | -0.1699 | | | | | | | | | | -0.01 | + + +??? note "NaCl (B1) — Skelton et al. (1984)" + + | x = 1−a/a₀ | 0 K | 40 K | 60 K | 80 K | 100 K | 120 K | 140 K | 160 K | 200 K | 250 K | 298 K | + |---|---|---|---|---|---|---|---|---|---|---|---| + | 0 | | | | | | | | | | | 0 | + | 0.002 | | | | | | | | | | 0.009 | 0.144 | + | 0.004 | | | | | | | | | 0.022 | 0.16 | 0.294 | + | 0.006 | | | | | | | 0.023 | 0.072 | 0.175 | 0.313 | 0.447 | + | 0.008 | 0.012 | 0.016 | 0.032 | 0.06 | 0.096 | 0.137 | 0.183 | 0.231 | 0.334 | 0.472 | 0.606 | + | 0.01 | 0.178 | 0.183 | 0.198 | 0.225 | 0.262 | 0.302 | 0.348 | 0.396 | 0.499 | 0.636 | 0.77 | + | 0.012 | 0.349 | 0.353 | 0.368 | 0.395 | 0.431 | 0.471 | 0.516 | 0.564 | 0.667 | 0.804 | 0.938 | + | 0.016 | 0.707 | 0.71 | 0.725 | 0.751 | 0.786 | 0.825 | 0.871 | 0.918 | 1.02 | 1.157 | 1.291 | + | 0.02 | 1.087 | 1.091 | 1.104 | 1.13 | 1.164 | 1.203 | 1.248 | 1.295 | 1.397 | 1.533 | 1.667 | + | 0.024 | 1.49 | 1.493 | 1.506 | 1.531 | 1.565 | 1.603 | 1.647 | 1.695 | 1.796 | 1.931 | 2.065 | + | 0.028 | 1.919 | 1.921 | 1.933 | 1.957 | 1.99 | 2.028 | 2.072 | 2.119 | 2.219 | 2.355 | 2.488 | + | 0.032 | 2.373 | 2.375 | 2.386 | 2.409 | 2.442 | 2.479 | 2.522 | 2.569 | 2.669 | 2.804 | 2.937 | + | 0.036 | 2.854 | 2.855 | 2.866 | 2.889 | 2.92 | 2.957 | 3 | 3.046 | 3.145 | 3.28 | 3.413 | + | 0.04 | 3.364 | 3.365 | 3.376 | 3.397 | 3.427 | 3.464 | 3.506 | 3.552 | 3.651 | 3.785 | 3.918 | + | 0.044 | 3.904 | 3.905 | 3.915 | 3.935 | 3.965 | 4.001 | 4.043 | 4.088 | 4.187 | 4.321 | 4.453 | + | 0.048 | 4.476 | 4.477 | 4.486 | 4.506 | 4.535 | 4.57 | 4.612 | 4.657 | 4.755 | 4.888 | 5.02 | + | 0.052 | 5.081 | 5.082 | 5.09 | 5.109 | 5.138 | 5.172 | 5.214 | 5.258 | 5.355 | 5.488 | 5.62 | + | 0.056 | 5.721 | 5.722 | 5.73 | 5.748 | 5.776 | 5.81 | 5.85 | 5.895 | 5.991 | 6.124 | 6.255 | + | 0.06 | 6.4 | 6.399 | 6.407 | 6.424 | 6.451 | 6.485 | 6.525 | 6.569 | 6.665 | 6.797 | 6.928 | + | 0.064 | 7.117 | 7.117 | 7.124 | 7.14 | 7.166 | 7.199 | 7.239 | 7.282 | 7.378 | 7.509 | 7.64 | + | 0.068 | 7.875 | 7.875 | 7.881 | 7.897 | 7.923 | 7.955 | 7.994 | 8.037 | 8.132 | 8.263 | 8.393 | + | 0.072 | 8.677 | 8.676 | 8.682 | 8.697 | 8.722 | 8.753 | 8.792 | 8.835 | 8.929 | 9.059 | 9.189 | + | 0.076 | 9.524 | 9.523 | 9.528 | 9.543 | 9.567 | 9.598 | 9.636 | 9.678 | 9.771 | 9.901 | 10.031 | + | 0.08 | 10.419 | 10.418 | 10.423 | 10.437 | 10.46 | 10.49 | 10.528 | 10.57 | 10.662 | 10.792 | 10.921 | + | 0.084 | 11.365 | 11.363 | 11.368 | 11.381 | 11.403 | 11.433 | 11.47 | 11.511 | 11.603 | 11.732 | 11.861 | + | 0.088 | 12.364 | 12.362 | 12.366 | 12.379 | 12.4 | 12.43 | 12.466 | 12.507 | 12.598 | 12.726 | 12.855 | + | 0.092 | 13.421 | 13.418 | 13.422 | 13.434 | 13.455 | 13.483 | 13.52 | 13.56 | 13.65 | 13.778 | 13.906 | + | 0.096 | 14.535 | 14.533 | 14.536 | 14.547 | 14.567 | 14.595 | 14.631 | 14.671 | 14.76 | 14.887 | 15.015 | + | 0.1 | 15.713 | 15.71 | 15.713 | 15.723 | 15.742 | 15.77 | 15.805 | 15.844 | 15.933 | 16.06 | 16.187 | + | 0.104 | 16.956 | 16.953 | 16.956 | 16.965 | 16.984 | 17.011 | 17.045 | 17.084 | 17.173 | 17.298 | 17.425 | + | 0.108 | 18.268 | 18.264 | 18.266 | 18.275 | 18.293 | 18.32 | 18.354 | 18.392 | 18.48 | 18.604 | 18.731 | + | 0.112 | 19.653 | 19.65 | 19.651 | 19.66 | 19.677 | 19.703 | 19.736 | 19.774 | 19.861 | 19.985 | 20.111 | + | 0.116 | 21.115 | 21.111 | 21.112 | 21.12 | 21.136 | 21.162 | 21.195 | 21.232 | 21.318 | 21.441 | 21.567 | + | 0.12 | 22.658 | 22.654 | 22.655 | 22.662 | 22.678 | 22.703 | 22.735 | 22.772 | 22.857 | 22.98 | 23.105 | + | 0.124 | 24.286 | 24.281 | 24.282 | 24.289 | 24.304 | 24.328 | 24.36 | 24.396 | 24.48 | 24.602 | 24.727 | + | 0.126 | 25.134 | 25.129 | 25.13 | 25.136 | 25.15 | 25.174 | 25.206 | 25.242 | 25.326 | 25.448 | 25.572 | + | 0.128 | 26.003 | 25.999 | 25.999 | 26.005 | 26.019 | 26.043 | 26.074 | 26.11 | 26.194 | 26.315 | 26.439 | + | 0.13 | 26.898 | 26.893 | 26.894 | 26.899 | 26.913 | 26.936 | 26.968 | 27.003 | 27.086 | 27.207 | 27.331 | + | 0.132 | 27.816 | 27.811 | 27.811 | 27.816 | 27.83 | 27.853 | 27.884 | 27.919 | 28.002 | 28.122 | 28.246 | + | 0.134 | 28.76 | 28.755 | 28.755 | 28.759 | 28.773 | 28.796 | 28.826 | 28.861 | 28.944 | 29.064 | 29.187 | + | 0.136 | 29.729 | 29.723 | 29.723 | 29.728 | 29.741 | 29.763 | 29.793 | 29.828 | 29.91 | 30.03 | 30.153 | + | 0.138 | 30.723 | 30.718 | 30.718 | 30.722 | 30.735 | 30.757 | 30.787 | 30.821 | 30.903 | 31.022 | 31.145 | + + +??? note "Renio (Re) — Zha et al. (2004)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---| + | 0 | 0 | 1.31 | 4.81 | 8.54 | 12.42 | 16.34 | 20.26 | + | 0.01 | 3.7 | 5.02 | 8.53 | 12.25 | 16.09 | 19.98 | 23.86 | + | 0.02 | 7.61 | 8.94 | 12.46 | 16.16 | 19.97 | 23.82 | 27.67 | + | 0.03 | 11.74 | 13.07 | 16.6 | 20.29 | 24.07 | 27.88 | 31.69 | + | 0.04 | 16.11 | 17.45 | 20.98 | 24.64 | 28.39 | 32.16 | 35.93 | + | 0.05 | 20.73 | 22.07 | 25.61 | 29.24 | 32.96 | 36.68 | 40.41 | + | 0.06 | 25.61 | 26.95 | 30.49 | 34.1 | 37.78 | 41.46 | 45.14 | + | 0.07 | 30.77 | 32.11 | 35.65 | 39.23 | 42.87 | 46.5 | 50.14 | + | 0.08 | 36.23 | 37.57 | 41.11 | 44.64 | 48.24 | 51.83 | 55.42 | + | 0.09 | 42 | 43.35 | 46.87 | 50.37 | 53.93 | 57.47 | 61 | + | 0.1 | 48.11 | 49.46 | 52.96 | 56.42 | 59.93 | 63.42 | 66.91 | + | 0.11 | 54.58 | 55.92 | 59.41 | 62.82 | 66.28 | 69.72 | 73.15 | + | 0.12 | 61.43 | 62.76 | 66.23 | 69.58 | 73 | 76.39 | 79.76 | + | 0.13 | 68.68 | 70 | 73.44 | 76.74 | 80.11 | 83.44 | 86.75 | + | 0.14 | 76.36 | 77.68 | 81.07 | 84.32 | 87.63 | 90.9 | 94.16 | + | 0.15 | 84.49 | 85.8 | 89.16 | 92.33 | 95.59 | 98.81 | 102 | + | 0.16 | 93.12 | 94.41 | 97.72 | 100.82 | 104.02 | 107.18 | 110.31 | + | 0.17 | 102.27 | 103.54 | 106.79 | 109.82 | 112.96 | 116.06 | 119.12 | + | 0.18 | 111.97 | 113.23 | 116.41 | 119.35 | 122.43 | 125.46 | 128.46 | + | 0.19 | 122.26 | 123.5 | 126.61 | 129.45 | 132.47 | 135.44 | 138.37 | + | 0.2 | 133.19 | 134.4 | 137.42 | 140.17 | 143.12 | 146.03 | 148.89 | + + +??? note "Argón (Ar) — Ross et al. (1986) (isoterma de 273 K; volumen molar → presión)" + + | Vₘ [cm³/mol] | P [GPa] (273 K) | + |---|---| + | 19 | 1.6 | + | 18 | 2.1 | + | 17 | 2.8 | + | 16 | 3.8 | + | 15 | 5.3 | + | 14 | 7.5 | + | 13 | 10.7 | + | 12 | 15.5 | + | 11 | 22.9 | + | 10 | 34.7 | + | 9 | 54 | + | 8 | 86.8 | + | 7 | 145.3 | + | 6 | 256 | + | 5 | 484.1 | + | 4.5 | 689.2 | + + +??? note "Plomo (Pb) — Strässle et al. (2014) (parámetros dependientes de la temperatura)" + + a₀(T), B(T), B′(T) se interpolan linealmente en T, y a continuación se evalúa la EOS de Vinet. + + **Tabla del módulo de compresibilidad** + + | T [K] | B [GPa] | B′ | + |---|---|---| + | 0 | 48.3298 | 5.4511 | + | 20 | 48.2387 | 5.4542 | + | 40 | 47.9462 | 5.4644 | + | 60 | 47.5019 | 5.4801 | + | 80 | 47 | 5.4979 | + | 100 | 46.4875 | 5.5165 | + | 120 | 45.9743 | 5.5353 | + | 140 | 45.4578 | 5.5545 | + | 160 | 44.9356 | 5.5742 | + | 180 | 44.4073 | 5.5945 | + | 200 | 43.8743 | 5.6152 | + | 220 | 43.3386 | 5.6364 | + | 240 | 42.8019 | 5.658 | + | 260 | 42.2659 | 5.6799 | + | 280 | 41.7317 | 5.7021 | + | 300 | 41.2 | 5.7245 | + + **Tabla del parámetro de red ambiental** + + | T [K] | a₀ [Å] | + |---|---| + | 0 | 4.91366 | + | 5 | 4.9137 | + | 10 | 4.91378 | + | 15 | 4.91391 | + | 20 | 4.9141 | + | 25 | 4.91436 | + | 30 | 4.91469 | + | 35 | 4.91508 | + | 40 | 4.91552 | + | 45 | 4.91601 | + | 50 | 4.91654 | + | 55 | 4.9171 | + | 60 | 4.91768 | + | 65 | 4.91828 | + | 70 | 4.9189 | + | 75 | 4.91952 | + | 80 | 4.92014 | + | 85 | 4.92077 | + | 90 | 4.9214 | + | 95 | 4.92203 | + | 100 | 4.92267 | + | 105 | 4.9233 | + | 110 | 4.92394 | + | 115 | 4.92457 | + | 120 | 4.92521 | + | 125 | 4.92585 | + | 130 | 4.9265 | + | 135 | 4.92714 | + | 140 | 4.92779 | + | 145 | 4.92844 | + | 150 | 4.92909 | + | 155 | 4.92975 | + | 160 | 4.93041 | + | 165 | 4.93108 | + | 170 | 4.93174 | + | 175 | 4.93241 | + | 180 | 4.93308 | + | 185 | 4.93376 | + | 190 | 4.93444 | + | 195 | 4.93511 | + | 200 | 4.9358 | + | 205 | 4.93648 | + | 210 | 4.93717 | + | 215 | 4.93785 | + | 220 | 4.93854 | + | 225 | 4.93923 | + | 230 | 4.93993 | + | 235 | 4.94062 | + | 240 | 4.94131 | + | 245 | 4.94201 | + | 250 | 4.9427 | + | 255 | 4.9434 | + | 260 | 4.9441 | + | 265 | 4.9448 | + | 270 | 4.9455 | + | 275 | 4.94619 | + | 280 | 4.94689 | + | 285 | 4.9476 | + | 290 | 4.9483 | + | 295 | 4.949 | + | 300 | 4.9497 | + | 305 | 4.9504 | + | 310 | 4.9511 | diff --git a/docs/src/es/6-fitting-diffraction-peaks.md b/docs/src/es/6-fitting-diffraction-peaks.md new file mode 100644 index 0000000..518f2f3 --- /dev/null +++ b/docs/src/es/6-fitting-diffraction-peaks.md @@ -0,0 +1,133 @@ + +# Ajuste de picos de difracción + +La herramienta `Fitting diffraction peaks` ajusta los picos de un perfil de difracción con una función adecuada, deduce el espaciado d a partir de la posición 2θ de cada pico y refina los parámetros de red por mínimos cuadrados. Se inicia desde la barra de herramientas de la ventana principal. + +![Ventana completa de ajuste de picos](../assets/cap-es-auto/FormFitting.png) + +## Flujo de trabajo básico + +1. Seleccione el cristal de destino en la lista de cristales (en el modo multiperfil, seleccione también el perfil con el que desea trabajar). +2. En la ventana principal, arrastre las líneas de difracción con el ratón para que se superpongan lo más posible a los picos medidos. +3. Elija los índices de las líneas de difracción que desea ajustar en la lista de líneas de difracción (un cuadro de lista con casillas de verificación). +4. Una vez elegidos suficientes índices independientes para que el cálculo de mínimos cuadrados sea resoluble, los parámetros de red más probables aparecen, con sus errores, en el panel `Optimized cell constants` (Parámetros de celda optimizados) en la parte inferior derecha. +5. Pulse `Apply to the crystal` (Aplicar al cristal) para enviar los parámetros de red refinados de vuelta al cristal en el programa principal. + +!!! note "Marcar y seleccionar un cristal" + La lista de cristales refleja la de la ventana principal. Para que el ajuste surta efecto, el cristal de destino debe estar marcado y seleccionado al mismo tiempo. + +## Lista de cristales + +![Lista de cristales](../assets/cap-es-auto/FormFitting.groupBox1.png) + +La lista de cristales en la parte superior izquierda contiene los mismos cristales que la ventana principal. El cristal que marque y seleccione aquí se convierte en el destino del ajuste. Consulte [Parámetros del cristal](3-crystal-parameter.md) para más detalles. + +## Lista de líneas de difracción + +![Lista de líneas de difracción](../assets/cap-es-auto/FormFitting.groupBox5.png) + +Aquí se enumeran las líneas de difracción del cristal seleccionado. Al activar la casilla de verificación de una fila, esa línea de difracción se convierte en un destino del ajuste. La lista contiene columnas como las siguientes. + +| Columna | Contenido | +| --- | --- | +| `Check` | Si se incluye la línea en el ajuste | +| `PeakColor` | Color de visualización | +| `Crystal` | Nombre del cristal | +| `HKL` | Índices de reflexión | +| `Calc X` | Posición calculada de la línea de difracción | +| `Func` | Función de pico utilizada | +| `X` | Posición del pico obtenida por el ajuste | +| `X Err` | Error de la posición del pico | +| `FWHM` | Anchura total a media altura | +| `Intensity` | Intensidad del pico | +| `Weight` | Peso en el ajuste por mínimos cuadrados | +| `R` | Índice de residuo del ajuste | + +Los botones debajo de la lista exportan los resultados. + +- `Copy to clipborad`: Copia la tabla al portapapeles. Puede pegarse directamente en Excel y aplicaciones similares. +- `Save as CSV`: Guarda la tabla como un archivo `.csv`. `Effective digit` establece el número de decimales. +- `Clear peaks`: Borra los resultados del ajuste. + +## Fitting option (Opciones de ajuste) + +![Opciones de ajuste](../assets/cap-es-auto/FormFitting.groupBox3.png) + +Aquí se realizan los ajustes detallados utilizados al ajustar los perfiles de los picos. + +### Search Range / Initial FWHM + +![Search Range e Initial FWHM](../assets/cap-es-auto/FormFitting.groupBox3.groupBox2.png) + +- `Search Range` (Rango de búsqueda): Establece el rango sobre el cual se realiza el ajuste. Es decir, la región dentro de ±Search Range de la posición calculada de la línea de difracción se toma como destino del ajuste para ese pico. +- `Initial FWHM` (FWHM inicial): Especifica la anchura total a media altura inicial de la función de perfil. Se utiliza como valor de partida para la convergencia por mínimos cuadrados. + +Al pulsar `Apply to all` (Aplicar a todos) se aplican los ajustes actuales a todas las líneas de difracción a la vez. + +### Peak function (Función de pico) + +Selecciona la función de pico utilizada para el ajuste. + +| Función de pico | Contenido | +| --- | --- | +| `Simple Search` | No realiza ningún ajuste de función; reconoce el punto de mayor intensidad dentro de ±Search Range de la posición calculada de la línea de difracción como posición del pico. | +| `Symmetric Pseudo Voigt` | Ajusta con una función pseudo-Voigt simétrica a izquierda y derecha. | +| `Symmetric Pearson VII` | Ajusta con una función Pearson VII simétrica a izquierda y derecha. | +| `Split Pseudo Voigt` | Ajusta con una función pseudo-Voigt asimétrica (dividida) a izquierda y derecha. | +| `Split Pearson VII` | Ajusta con una función Pearson VII asimétrica (dividida) a izquierda y derecha. | + +!!! tip "Función recomendada" + A menos que haya una razón particular para no hacerlo, se recomienda `Symmetric Pseudo Voigt` por su estabilidad superior. + +La función pseudo-Voigt es una combinación lineal de una gaussiana \(G(x)\) y una lorentziana \(L(x)\) con parámetro de mezcla \(\eta\), dada por: + +$$ +\mathrm{pV}(x) = \eta\, L(x) + (1-\eta)\, G(x), \qquad 0 \le \eta \le 1 +$$ + +donde \(\eta\) es la fracción de la componente lorentziana. La forma dividida representa un perfil asimétrico tomando parámetros como la FWHM de forma independiente a la izquierda y a la derecha de la posición del pico. + +### Pattern Decomposition (Descomposición de patrón) + +![Descomposición de patrón](../assets/cap-es-auto/FormFitting.groupBox3.flowLayoutPanelPatternDecomposition.png) + +Cuando los Search Range de dos o más líneas de difracción seleccionadas se solapan, esta opción selecciona si se realiza la descomposición de patrón (ajuste simultáneo de los picos solapados). + +- `in each crystal` (para cada cristal): Realiza la descomposición de patrón de forma independiente para cada cristal. +- `between crystals` (entre cristales): Realiza la descomposición de patrón a través de todos los cristales. + +## Optimized cell constants (Parámetros de celda optimizados) + +![Panel de parámetros de celda optimizados](../assets/cap-es-auto/FormFitting.groupBox4.png) + +Una vez elegidos suficientes índices independientes para que el cálculo de mínimos cuadrados sea resoluble, este panel muestra los parámetros de red más probables \(a, b, c, \alpha, \beta, \gamma\) y el volumen \(V\), cada uno con su error (`±`). + +!!! note "Acerca de la indicación NA" + Cuando los grados de libertad son insuficientes —es decir, cuando los grados de libertad igualan el número de picos ajustados, o cuando un parámetro de red dado no tiene grados de libertad— se muestra `NA` en lugar de un error. Elegir suficientes reflexiones independientes permite calcular los errores. + +- `Apply to the crystal` (Aplicar al cristal): Envía los parámetros de red refinados de vuelta al cristal seleccionado en el programa principal. +- `Copy to Clipboard` (Copiar al portapapeles): Copia los parámetros de red optimizados al portapapeles. +- `Reset take off angle` (Restablecer ángulo de salida): Restablece el ángulo de salida. + +## Remove fitted peaks (Eliminar picos ajustados) + +Esto resta los picos ajustados del perfil y genera el perfil residual como un nuevo perfil. Introduzca el nombre de destino en `New profile name` (Nombre del nuevo perfil) y pulse `Remove fitted peaks` (Eliminar picos ajustados) para realizar la resta. Es útil para comprobar el fondo o la separación de picos solapados. + +## Herramientas relacionadas (Send d-values) + +Al pulsar `Send d-values to CellFinder && AtomicPositionFinder` se envían los valores d obtenidos del ajuste a las siguientes herramientas de análisis, que también pueden iniciarse desde la barra de herramientas. + +### Cell Finder + +![Cell Finder](../assets/cap-es-auto/FormCellFinder.png) + +`Cell Finder` busca la celda unidad (parámetros de red) que explica un conjunto de posiciones de picos medidas (una lista de valores d), trabajando hacia atrás a partir de esas posiciones. Se utiliza para indexar muestras desconocidas. + +### Atomic Position Finder + +![Atomic Position Finder](../assets/cap-es-auto/FormAtomicPositionFinder.png) + +`Atomic Position Finder` busca las posiciones atómicas en una estructura cristalina a partir de magnitudes como las intensidades de las reflexiones observadas. + +!!! tip "Identificar una muestra desconocida" + Tras determinar los parámetros de red con `Cell Finder`, registre ese cristal en la lista de cristales, y podrá refinar los parámetros de red aún más con el ajuste por mínimos cuadrados de esta herramienta. diff --git a/docs/src/es/7-sequential-analysis.md b/docs/src/es/7-sequential-analysis.md new file mode 100644 index 0000000..440f2f2 --- /dev/null +++ b/docs/src/es/7-sequential-analysis.md @@ -0,0 +1,121 @@ + +# Análisis secuencial + +![Ventana de Análisis secuencial](../assets/cap-es-auto/FormSequentialAnalysis.png) + +`Análisis secuencial` ejecuta el mismo ajuste de picos sobre muchos perfiles cargados, uno tras otro, y recopila los resultados por magnitud. Está pensado para una serie de perfiles adquiridos mientras varía una condición como la temperatura, la presión o el tiempo: procesa la serie completa de una sola vez y tabula, en su propia pestaña, los resultados de 2θ, espaciado d, FWHM, intensidad, constantes de celda, presión y la ecuación de Singh (análisis de esfuerzo uniaxial / deformación de la red) para cada línea de difracción. + +Use el botón `Análisis secuencial` de la barra de herramientas de la ventana principal para abrir y cerrar esta ventana. + +!!! note "Compartido con [Ajuste de picos de difracción](6-fitting-diffraction-peaks.md)" + El análisis secuencial comparte su configuración de ajuste con la ventana `Ajuste de picos de difracción`. Abra primero la ventana `Ajuste de picos de difracción`, seleccione el cristal de destino y marque las líneas de difracción (picos) que desea ajustar. Si no están preparadas cuando pulse `Ejecutar`, un mensaje le pedirá que lo haga. + +## Flujo de trabajo básico + +1. Cargue la serie completa de perfiles medidos bajo la condición variable (se requieren al menos cuatro perfiles). +2. Abra la ventana [Ajuste de picos de difracción](6-fitting-diffraction-peaks.md), elija el cristal de destino y marque las líneas de difracción que desea analizar. La función de ajuste y el rango de búsqueda que establezca allí los reutiliza el análisis secuencial. +3. Opcionalmente, configure el número de inicio, el bucle, el factor de tolerancia y las opciones de guardado automático (véase más abajo). +4. Pulse `Ejecutar`. Cada perfil cargado se activa por turno, se ejecuta un ajuste por mínimos cuadrados y los resultados se acumulan en cada pestaña. +5. Revise cada pestaña y lleve los datos a una hoja de cálculo (Excel, etc.) con `Copiar` o `Guardar`. + +El progreso y el tiempo transcurrido se muestran en la barra de estado, en la parte inferior de la ventana, como `... % completed. Elapsed time: ... sec`. Cuando termina el análisis, los resultados de 2θ, espaciado d, FWHM e intensidad se copian juntos al portapapeles. + +!!! tip "Dos ajustes por perfil" + Para obtener una convergencia estable, el ajuste por mínimos cuadrados se ejecuta dos veces para cada perfil antes de registrar el resultado. + +## Opciones de análisis + +Los controles que rodean el botón `Ejecutar` rigen el rango de análisis y el tratamiento de los valores atípicos. + +| Opción | Descripción | +| --- | --- | +| `Ejecutar el análisis desde el número especificado (nota: el primero es 0)` | Cuando está marcada, inicia el análisis desde el número de perfil establecido en el cuadro de la derecha, en lugar de desde el primer perfil. El primer perfil es el número 0. | +| `Bucle` | Al iniciar desde un número, procesa también los perfiles anteriores omitidos (0 … inicio − 1) después de llegar al final, dando la vuelta para que se analice la serie completa. Disponible solo cuando el número de inicio está habilitado. | +| `Factor de tolerancia (genera NaN si el cambio de volumen supera el valor durante el análisis secuencial)` | Cuando está marcada, rechaza un ajuste (genera `NaN` para esa fila) cuando el volumen de celda refinado cambia respecto al valor inicial en más del valor (en %) de la derecha. Esto descarta automáticamente los valores atípicos causados por un ajuste fallido. | + +## Pestañas de salida + +Cada pestaña es una tabla para una magnitud de salida. Cada fila corresponde a un perfil (el nombre del perfil) y cada columna corresponde a una línea de difracción seleccionada (índice hkl, o `Peak No.` para un cristal flexible). Las tablas se mantienen como texto separado por tabuladores y se convierten en valores separados por comas (CSV) cuando las `Copiar` o las `Guardar`. + +### 2θ (°) + +![Pestaña 2θ](../assets/cap-es-auto/FormSequentialAnalysis.tabControl.tabPage2theta.png) + +La posición ajustada del pico, en 2θ (grados), para cada perfil y cada línea de difracción. + +### Distancia interplanar (Å) + +![Pestaña de distancia interplanar](../assets/cap-es-auto/FormSequentialAnalysis.tabControl.tabPageDspacing.png) + +El espaciado interplanar d, en Å, calculado a partir de cada posición de pico. Se obtiene de la longitud de onda y de 2θ mediante \( d = \dfrac{\lambda}{2\sin\theta} \). + +### FWHM (grados) + +![Pestaña FWHM](../assets/cap-es-auto/FormSequentialAnalysis.tabControl.tabPageFWHM.png) + +La anchura a media altura (FWHM) de cada pico, en grados 2θ, lo que le permite seguir cómo cambian las anchuras de los picos. + +### Intensidad + +![Pestaña de intensidad](../assets/cap-es-auto/FormSequentialAnalysis.tabControl.tabPageIntensity.png) + +La intensidad integrada (área) de cada pico, útil para seguir los cambios de intensidad que acompañan a las transiciones de fase o a los cambios de textura. + +### Constantes de celda (Å, °) + +![Pestaña de constantes de celda](../assets/cap-es-auto/FormSequentialAnalysis.tabControl.tabPageCellConstants.png) + +El volumen de celda unidad refinado `V`, las aristas de celda `A`, `B`, `C` (Å), los ángulos axiales `Alpha`, `Beta`, `Gamma` (°) y el error estimado de cada uno (las columnas `_err`) para cada perfil. + +### Presión (GPa) + +![Pestaña de presión](../assets/cap-es-auto/FormSequentialAnalysis.tabControl.tabPagePressure.png) + +La presión derivada de las constantes de celda de cada perfil mediante una [ecuación de estado](5-equation-of-states.md). Cuando se selecciona un estándar de presión como Gold, Pt, NaCl (B1/B2), MgO, Corundum, Ar, Re, Mo o Pb en la ventana `Equation of State`, aparece una columna por investigador (por escala publicada). Cuando no se selecciona ningún estándar, la presión se calcula a partir de la ecuación de estado asignada al cristal de destino. + +### Ecuación de Singh + +![Pestaña de la ecuación de Singh](../assets/cap-es-auto/FormSequentialAnalysis.tabControl.tabPageSingh.png) + +Los resultados del análisis de esfuerzo uniaxial / deformación de la red de Singh. El número final de cada nombre de perfil se interpreta como el ángulo azimutal \( \psi \) (grados), y para cada reflexión la relación azimut-versus-d se ajusta por mínimos cuadrados (Levenberg–Marquardt). Para cada reflexión proporciona el espaciado de red libre de esfuerzo `d0`, el azimut de deformación máxima `Ψmax` y una magnitud proporcional al esfuerzo `t/6Ghkl` (la razón entre el esfuerzo diferencial \( t \) y el módulo de corte \( G_{hkl} \)). Las curvas ajustadas también se dibujan en el gráfico de la pestaña. + +!!! note "Cuándo se aplica la ecuación de Singh" + Esta pestaña opera sobre una serie en "modo de análisis de esfuerzo" cuyos nombres de perfil terminan en `...-whole`. Cada nombre de perfil debe llevar un ángulo azimutal como su token final (por ejemplo `...-30`). Para una serie ordinaria, esta pestaña no se actualiza. + +El espaciado de red dependiente del azimut expresado por la ecuación de Singh es aproximadamente + +$$ d(\psi) = d_0 \left[ 1 + \alpha - 3\,\alpha \left( 1 - \frac{\lambda^2}{4 d^2} \right) \cos^2(\psi - \psi_{\max}) \right] $$ + +donde \( \alpha \) corresponde a `t/6Ghkl` y \( \psi_{\max} \) es el azimut de máxima deformación. + +## Exportación de los resultados + +| Acción | Descripción | +| --- | --- | +| `Copiar` | Copia la pestaña mostrada actualmente al portapapeles como CSV (separado por comas). | +| `Guardar` | Guarda la pestaña mostrada actualmente como un archivo CSV (el nombre de archivo se elige en un cuadro de diálogo). | + +### Guardado automático + +Cada pestaña tiene una casilla `Guardado automático` para que la magnitud correspondiente se escriba en un archivo CSV automáticamente después de `Ejecutar`. El destino se muestra en `Directorio de guardado` y se elige con el botón `Establecer`. El nombre de archivo se construye a partir de la parte común de los nombres de perfil, con un sufijo por magnitud: `_2theta.csv`, `_d.csv`, `_fwhm.csv`, `_intensity.csv`, `_cell.csv`, `_pressure.csv` o `_Singh.csv`. + +!!! tip "Configurar la carpeta de destino" + Si el guardado automático está marcado pero la carpeta de destino no está establecida (no existe), se abre un cuadro de diálogo de selección de carpeta al pulsar `Ejecutar`. + +## Uso desde una macro + +Cada salida del análisis secuencial también está disponible desde una macro (script de Python). Estas corresponden a la clase `PDI.Sequential` en [Macro](8-macro.md). + +| Función de macro | Pestaña correspondiente | +| --- | --- | +| `PDI.Sequential.Open()` / `Close()` | Abrir / cerrar la ventana | +| `PDI.Sequential.Execute()` | Ejecutar el análisis secuencial | +| `PDI.Sequential.GetCSV_2theta()` | 2θ | +| `PDI.Sequential.GetCSV_D()` | Distancia interplanar | +| `PDI.Sequential.GetCSV_FWHM()` | FWHM | +| `PDI.Sequential.GetCSV_Intensity()` | Intensidad | +| `PDI.Sequential.GetCSV_CellConstants()` | Constantes de celda | +| `PDI.Sequential.GetCSV_Pressure()` | Presión | +| `PDI.Sequential.GetCSV_Singh()` | Ecuación de Singh | + +Cada `GetCSV_...()` devuelve la pestaña correspondiente como una cadena CSV. `PDI.Sequential.Directory` obtiene/establece la carpeta de destino, y combinándola con `PDI.File.SaveText(...)` se escriben los resultados en archivos. Consulte [Macro](8-macro.md) para más detalles. diff --git a/docs/src/es/8-macro.md b/docs/src/es/8-macro.md new file mode 100644 index 0000000..7a6e197 --- /dev/null +++ b/docs/src/es/8-macro.md @@ -0,0 +1,247 @@ + +# Macro + +La mayoría de las operaciones de PDIndexer se pueden automatizar con la función **Macro**. Las macros son scripts de Python escritos en [IronPython](https://ironpython.net/) (una implementación de Python que se ejecuta sobre .NET), que se editan y ejecutan en una ventana de editor de macros dedicada. Úselas para automatizar tareas repetitivas, procesar varios archivos por lotes y exportar resultados a archivos CSV o de imagen de forma masiva. + +![Ventana del editor de macros](../assets/cap-es-auto/FormMacro.png) + +!!! note "Conocimientos básicos de Python" + Las macros aceptan directamente la sintaxis estándar de Python (bucles `for`, `if`/`else`, listas, funciones, etc.). Esta página no explica el lenguaje Python en sí. La funcionalidad específica de PDIndexer se invoca a través del objeto `PDI` que se describe más abajo. + +## Abrir el editor de macros + +En la barra de menú de la ventana principal, elija **Macro → Editor** para abrir la ventana del editor de macros (con el título `Macro`). + +Las macros creadas y guardadas en el editor también aparecen por nombre en el menú **Macro**, de modo que puede ejecutarlas directamente desde el menú. La lista de macros se guarda automáticamente al cerrar PDIndexer y se restaura en el siguiente inicio. + +## Disposición de la ventana del editor + +La ventana del editor consta de las siguientes partes. + +| Parte | Descripción | +| --- | --- | +| Lista de macros (izquierda) | Una lista con los nombres de las macros guardadas. Haga clic en una entrada para cargar esa macro en el editor de la derecha. | +| Editor de código (centro) | El área donde se escribe el script de Python. Admite un margen con números de línea, sangría automática, autocompletado de entrada (auto-complete) y descripciones emergentes de funciones. | +| Tabla de referencia de funciones | Una tabla con todas las funciones disponibles bajo `PDI`. Haga doble clic en una celda para insertar el nombre de esa función en el código en la posición del cursor. | +| Panel de depuración (derecha) | Muestra los nombres y valores de las variables en el punto actual durante la ejecución paso a paso. | +| Barra de estado | Muestra la posición actual del cursor (`Line` / `Col`). | + +### Botones de operación de la lista + +Use los siguientes botones para editar la lista de macros. + +| Botón | Acción | +| --- | --- | +| `Add` | Añade el código actual a la lista con el nombre escrito en el cuadro de nombre (pide confirmación de sobrescritura si el nombre ya existe). | +| `Replace` | Reemplaza la macro seleccionada en la lista por el código actual. | +| `Delete` | Elimina la macro seleccionada de la lista. | +| `↑` / `↓` | Mueve la macro seleccionada hacia arriba o hacia abajo dentro de la lista. | +| `Show samples` | Alterna la visualización de las macros de ejemplo integradas (véase más abajo). | + +!!! tip "Guardar y cargar" + Las macros se pueden guardar y cargar como archivos `.mcr` individuales. Arrastre y suelte un archivo `.mcr` sobre la ventana del editor para cargar su contenido. Al pulsar `Ctrl+S` después de editar se sobrescribe la macro seleccionada actualmente. + +## Ejecutar una macro + +Ejecute la macro con los botones situados en la parte inferior del editor de código. + +| Botón | Acción | +| --- | --- | +| `Run macro` | Ejecuta la macro de forma normal, hasta el final. | +| `Step by step` | Ejecuta la macro línea por línea. Se detiene antes de cada línea y muestra los valores actuales de las variables en el panel de depuración de la derecha. | +| `Next step (F10)` | Avanza a la siguiente línea durante la ejecución paso a paso (la tecla `F10` también funciona). | +| `Stop` | Aborta la ejecución. El aborto solo surte efecto durante la ejecución en modo `Step by step`. | + +!!! warning "print() no está disponible" + El editor de macros no tiene una consola de salida estándar, por lo que la salida de `print()` no se muestra. Para inspeccionar los valores de las variables, ejecute la macro en modo `Step by step` y observe cómo cambian los valores en el panel de depuración. + +### Macros de ejemplo + +Al marcar el botón `Show samples` se muestran en la lista las macros de ejemplo integradas (de solo lectura). Los ejemplos se muestran en el idioma actual de la interfaz (inglés/japonés). Úselos como referencia al escribir sus propias macros. Los ejemplos integrados son: + +| Nombre | Contenido | +| --- | --- | +| 01. Basic loop and if | Conceptos básicos de los bucles `for` y `if`/`else` | +| 02. Math functions | Uso del módulo `math` (`pi`, `sin`, `sqrt`, `exp`, `log`, etc.) | +| 03. Drawing view setup | Definir el rango de vista con `PDI.Drawing.SetBounds` | +| 04. Load profiles and crystals | `PDI.File.ReadProfiles` / `ReadCrystals` | +| 05. Inspect crystal cell constants | Lectura de los parámetros de red, el volumen y la presión mediante `PDI.Crystal` | +| 06. Scan crystal list | Recorrer todo `PDI.CrystalList` | +| 07. Average multiple profiles | `PDI.ProfileOperator.Average` | +| 08. Fitting workflow | Una secuencia completa de `PDI.Fitting` | +| 09. Sequential analysis and export | Ejecutar `PDI.Sequential` y exportar CSV | +| 10. Save metafile series per profile | Guardar un EMF por perfil de forma masiva | + +!!! note "El módulo math ya está importado" + `import math` se ejecuta automáticamente al iniciar el editor, por lo que puede usar el módulo `math` directamente, p. ej. `math.sqrt(2)`, sin una sentencia `import` explícita. + +--- + +## Referencia de funciones + +Toda la funcionalidad específica de PDIndexer se invoca a través de las clases bajo el objeto raíz `PDI`. `PDI` ya está disponible en el ámbito de la macro, por lo que no se necesita ningún `import`. + +Cada una de las tablas siguientes se transcribe de los atributos `[Help]` del código fuente. La misma lista aparece en la tabla de referencia de funciones dentro de la ventana del editor y en [la sección 6 del manual web](https://yseto.net/soft/pdi/pdi_06). + +!!! note "Notación" + En la columna de la firma, `(get/set)` indica una propiedad de lectura/escritura y `(get)` una propiedad de solo lectura. Un argumento con `= value` es un argumento por defecto y puede omitirse. + +### PDI (raíz) + +| Miembro | Firma | Descripción | +| --- | --- | --- | +| `Sleep` | `Sleep(int millisec)` | Pausa la ejecución de la macro durante los milisegundos indicados. | +| `Obj` | `Obj (get/set)` | Obtiene/Establece objetos pasados desde otro programa (argumentos entre procesos). | + +### PDI.File — Entrada/salida de archivos + +| Miembro | Firma | Descripción | +| --- | --- | --- | +| `GetDirectoryPath` | `GetDirectoryPath(string filename = "")` | Obtiene una ruta de directorio (con barra invertida final). Si se omite `filename`, se abre un cuadro de diálogo de selección de carpeta. De lo contrario, se devuelve la parte del directorio de `filename`. | +| `GetFileName` | `GetFileName()` | Abre un cuadro de diálogo de selección de archivo y devuelve la ruta completa del archivo elegido. Devuelve una cadena vacía si el usuario cancela. | +| `GetFileNames` | `GetFileNames()` | Abre un cuadro de diálogo de archivos de selección múltiple y devuelve las rutas completas de los archivos elegidos. Devuelve un array vacío si el usuario cancela. | +| `ReadProfiles` | `ReadProfiles(string filename)` | Lee los datos de perfil del archivo indicado. Si se omite `filename` (o no existe), se abre un cuadro de diálogo de selección de archivo. | +| `SaveProfiles` | `SaveProfiles(string filename)` | Guarda los datos de perfil en el archivo indicado. Si se omite `filename`, se abre un cuadro de diálogo de guardado. | +| `ReadCrystals` | `ReadCrystals(string filename)` | Lee los datos de cristal del archivo indicado. Si se omite `filename` (o no existe), se abre un cuadro de diálogo de selección de archivo. | +| `SaveCrystals` | `SaveCrystals(string filename)` | Guarda los datos de cristal en el archivo indicado. Si se omite `filename`, se abre un cuadro de diálogo de guardado. | +| `SaveMetafile` | `SaveMetafile(string filename)` | Guarda el patrón actual como un metarchivo de Windows (`.emf`). Si se omite `filename`, se abre un cuadro de diálogo de guardado. | +| `SaveText` | `SaveText(string text, string filename)` | Guarda el contenido de texto indicado en un archivo `.txt`. Si se omite `filename`, se abre un cuadro de diálogo de guardado. | + +### PDI.Drawing — Vista de dibujo + +| Miembro | Firma | Descripción | +| --- | --- | --- | +| `MaxX` | `MaxX (get/set)` | Obtiene/Establece el límite superior del eje X (el valor máximo que puede tomar el eje, no la vista actual). | +| `MinX` | `MinX (get/set)` | Obtiene/Establece el límite inferior del eje X (el valor mínimo que puede tomar el eje, no la vista actual). | +| `MaxY` | `MaxY (get/set)` | Obtiene/Establece el límite superior del eje Y (el valor máximo que puede tomar el eje, no la vista actual). | +| `MinY` | `MinY (get/set)` | Obtiene/Establece el límite inferior del eje Y (el valor mínimo que puede tomar el eje, no la vista actual). | +| `EndX` | `EndX (get/set)` | Obtiene/Establece el borde derecho (final) del eje X en la vista de dibujo actual. | +| `StartX` | `StartX (get/set)` | Obtiene/Establece el borde izquierdo (inicio) del eje X en la vista de dibujo actual. | +| `EndY` | `EndY (get/set)` | Obtiene/Establece el borde superior (final) del eje Y en la vista de dibujo actual. | +| `StartY` | `StartY (get/set)` | Obtiene/Establece el borde inferior (inicio) del eje Y en la vista de dibujo actual. | +| `SetBounds` | `SetBounds(double startX, double endX, double startY, double endY)` | Define la vista de dibujo indicando los cuatro bordes (StartX, EndX, StartY, EndY). | + +### PDI.Crystal — Cristal seleccionado + +Los parámetros de red `CellA`–`CellC` se expresan en \( \mathrm{\AA} \), y `CellAlpha`–`CellGamma` en grados (deg). + +| Miembro | Firma | Descripción | +| --- | --- | --- | +| `CellVolume` | `CellVolume (get)` | Obtiene el volumen de la celda (\( \mathrm{\AA}^3 \)) del cristal seleccionado. Devuelve 0 si no hay ningún cristal seleccionado. | +| `Pressure` | `Pressure(double volume = 0)` | Obtiene la presión (GPa) del cristal seleccionado calculada a partir de su EOS. Si `volume` es 0 (por defecto), se usa el volumen de celda actual. | +| `Name` | `Name (get/set)` | Obtiene/Establece el nombre del cristal seleccionado. | +| `CellA` | `CellA (get/set)` | Obtiene/Establece el parámetro de red a (\( \mathrm{\AA} \)) del cristal seleccionado. | +| `CellB` | `CellB (get/set)` | Obtiene/Establece el parámetro de red b (\( \mathrm{\AA} \)) del cristal seleccionado. | +| `CellC` | `CellC (get/set)` | Obtiene/Establece el parámetro de red c (\( \mathrm{\AA} \)) del cristal seleccionado. | +| `CellAlpha` | `CellAlpha (get/set)` | Obtiene/Establece el parámetro de red alfa (deg) del cristal seleccionado. | +| `CellBeta` | `CellBeta (get/set)` | Obtiene/Establece el parámetro de red beta (deg) del cristal seleccionado. | +| `CellGamma` | `CellGamma (get/set)` | Obtiene/Establece el parámetro de red gamma (deg) del cristal seleccionado. | + +### PDI.CrystalList — Lista de cristales + +| Miembro | Firma | Descripción | +| --- | --- | --- | +| `Open` | `Open()` | Abre la ventana 'Lista de cristales'. | +| `Close` | `Close()` | Cierra la ventana 'Lista de cristales'. | +| `Count` | `Count (get)` | Obtiene el número total de cristales de la lista. | +| `SelectedName` | `SelectedName (get)` | Obtiene el nombre del cristal seleccionado actualmente. Devuelve una cadena vacía si no hay ningún cristal seleccionado. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Obtiene/Establece el índice del cristal seleccionado actualmente. | +| `Select` | `Select(int index)` | Selecciona el cristal en el índice indicado. | +| `Check` | `Check(int index = -1, bool state = true)` | Marca o desmarca el cristal en el índice indicado. Si `index` es -1, se aplica al cristal seleccionado actualmente. | +| `Uncheck` | `Uncheck(int index = -1)` | Desmarca el cristal en el índice indicado. Si `index` es -1, se desmarca el cristal seleccionado actualmente. | +| `GetCellVolume` | `GetCellVolume (get)` | Obtiene el volumen de la celda (\( \mathrm{\AA}^3 \)) del cristal seleccionado. Igual que `PDI.Crystal.CellVolume`; se conserva por compatibilidad con versiones anteriores. | + +### PDI.Profile — Perfil seleccionado + +| Miembro | Firma | Descripción | +| --- | --- | --- | +| `Comment` | `Comment (get/set)` | Obtiene/Establece el texto del comentario del perfil seleccionado actualmente. | +| `Name` | `Name (get/set)` | Obtiene/Establece el nombre visible del perfil seleccionado actualmente. | + +### PDI.ProfileOperator — Aritmética de perfiles + +Cada perfil se especifica por su índice en la lista. `output` es el nombre que se da al perfil resultante. + +| Miembro | Firma | Descripción | +| --- | --- | --- | +| `Average` | `Average(int[] indices, string output)` | Calcula el promedio de los perfiles cuyos índices se enumeran en `indices` (p. ej. `[1,3,5,9]`). `output` es el nombre que se da al perfil resultante. | +| `AddTwoProfiles` | `AddTwoProfiles(int index1, int index2, string output)` | Calcula profile1 + profile2. Cada perfil se especifica por su índice. `output` es el nombre que se da al perfil resultante. | +| `SubtractTwoProfiles` | `SubtractTwoProfiles(int index1, int index2, string output)` | Calcula profile1 − profile2. Cada perfil se especifica por su índice. `output` es el nombre que se da al perfil resultante. | +| `MultiplyTwoProfiles` | `MultiplyTwoProfiles(int index1, int index2, string output)` | Calcula profile1 × profile2. Cada perfil se especifica por su índice. `output` es el nombre que se da al perfil resultante. | +| `DivideTwoProfiles` | `DivideTwoProfiles(int index1, int index2, string output)` | Calcula profile1 ÷ profile2. Cada perfil se especifica por su índice. `output` es el nombre que se da al perfil resultante. | + +### PDI.ProfileList — Lista de perfiles + +| Miembro | Firma | Descripción | +| --- | --- | --- | +| `Open` | `Open()` | Abre la ventana 'Lista de perfiles'. | +| `Close` | `Close()` | Cierra la ventana 'Lista de perfiles'. | +| `DeleteAll` | `DeleteAll()` | Elimina todos los perfiles de la lista (sin cuadro de diálogo de confirmación). | +| `Delete` | `Delete(int index)` | Elimina el perfil en el índice indicado. | +| `Count` | `Count (get)` | Obtiene el número total de perfiles de la lista. | +| `SelectedName` | `SelectedName (get)` | Obtiene el nombre del perfil seleccionado actualmente. Devuelve una cadena vacía si no hay ningún perfil seleccionado. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Obtiene/Establece el índice del perfil seleccionado actualmente. | +| `Select` | `Select(int index)` | Selecciona el perfil en el índice indicado. | +| `Check` | `Check(int index = -1, bool state = true)` | Marca o desmarca el perfil en el índice indicado. Si `index` es -1, se aplica al perfil seleccionado actualmente. | +| `Uncheck` | `Uncheck(int index = -1)` | Desmarca el perfil en el índice indicado. Si `index` es -1, se desmarca el perfil seleccionado actualmente. | +| `CheckAll` | `CheckAll()` | Marca todos los perfiles de la lista. | +| `UncheckAll` | `UncheckAll()` | Desmarca todos los perfiles de la lista. | + +### PDI.Fitting — Ajuste de picos + +Opera la ventana de [Ajuste de picos](6-fitting-diffraction-peaks.md). + +| Miembro | Firma | Descripción | +| --- | --- | --- | +| `Open` | `Open()` | Abre la ventana 'Ajuste de picos'. | +| `Close` | `Close()` | Cierra la ventana 'Ajuste de picos'. | +| `Apply` | `Apply()` | Aplica los parámetros de red optimizados al cristal seleccionado (equivale a hacer clic en el botón `Confirm` de la ventana de ajuste). | +| `Check` | `Check(int index = -1, bool state = true)` | Marca o desmarca el plano reticular en el índice indicado. Si `index` es -1, se aplica al plano seleccionado actualmente. | +| `Uncheck` | `Uncheck(int index = -1)` | Desmarca el plano reticular en el índice indicado. Si `index` es -1, se desmarca el plano seleccionado actualmente. | +| `Select` | `Select(int index)` | Selecciona el plano reticular en el índice indicado. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Obtiene/Establece el índice del plano reticular seleccionado actualmente. | +| `Range` | `Range(double range)` | Define el rango de búsqueda de picos para el plano reticular seleccionado actualmente (en la misma unidad que el eje X). | + +### PDI.Sequential — Análisis secuencial + +Opera la ventana de [Análisis secuencial](7-sequential-analysis.md). Los métodos de obtención de CSV devuelven los resultados del último análisis secuencial como una cadena CSV. + +| Miembro | Firma | Descripción | +| --- | --- | --- | +| `Directory` | `Directory (get/set)` | Obtiene/Establece la ruta completa del directorio donde se guardan los resultados del análisis secuencial. | +| `Open` | `Open()` | Abre la ventana 'Análisis secuencial'. | +| `Close` | `Close()` | Cierra la ventana 'Análisis secuencial'. | +| `Execute` | `Execute()` | Ejecuta el análisis secuencial sobre todos los perfiles marcados. | +| `GetCSV_2theta` | `GetCSV_2theta()` | Obtiene los resultados de 2-theta del último análisis secuencial como una cadena CSV. | +| `GetCSV_D` | `GetCSV_D()` | Obtiene los resultados de espaciado d del último análisis secuencial como una cadena CSV. | +| `GetCSV_FWHM` | `GetCSV_FWHM()` | Obtiene los resultados de FWHM del último análisis secuencial como una cadena CSV. | +| `GetCSV_Intensity` | `GetCSV_Intensity()` | Obtiene los resultados de intensidad de pico del último análisis secuencial como una cadena CSV. | +| `GetCSV_CellConstants` | `GetCSV_CellConstants()` | Obtiene los resultados de parámetros de red del último análisis secuencial como una cadena CSV. | +| `GetCSV_Pressure` | `GetCSV_Pressure()` | Obtiene los resultados de presión del último análisis secuencial como una cadena CSV. | +| `GetCSV_Singh` | `GetCSV_Singh()` | Obtiene los resultados de la ecuación de Singh del último análisis secuencial como una cadena CSV. | +| `AutoSave2theta` | `AutoSave2theta (get/set)` | Obtiene/Establece si los resultados de 2-theta se guardan automáticamente tras cada ejecución del análisis secuencial. | +| `AutoSaveDspacing` | `AutoSaveDspacing (get/set)` | Obtiene/Establece si los resultados de espaciado d se guardan automáticamente tras cada ejecución del análisis secuencial. | +| `AutoSaveFWHM` | `AutoSaveFWHM (get/set)` | Obtiene/Establece si los resultados de FWHM se guardan automáticamente tras cada ejecución del análisis secuencial. | +| `AutoSaveIntensity` | `AutoSaveIntensity (get/set)` | Obtiene/Establece si los resultados de intensidad de pico se guardan automáticamente tras cada ejecución del análisis secuencial. | +| `AutoSaveCellConstants` | `AutoSaveCellConstants (get/set)` | Obtiene/Establece si los resultados de parámetros de red se guardan automáticamente tras cada ejecución del análisis secuencial. | +| `AutoSavePressure` | `AutoSavePressure (get/set)` | Obtiene/Establece si los resultados de presión se guardan automáticamente tras cada ejecución del análisis secuencial. | +| `AutoSaveSingh` | `AutoSaveSingh (get/set)` | Obtiene/Establece si los resultados de la ecuación de Singh se guardan automáticamente tras cada ejecución del análisis secuencial. | + +## Ejemplo de macro + +Como uno de los ejemplos integrados, a continuación se muestra una macro que ejecuta el análisis secuencial y guarda los resultados en CSV. + +```python +# Check all profiles, run sequential analysis, then obtain 2-theta / d-spacing / +# cell-constant / pressure results as CSV strings and save each to a file. +PDI.ProfileList.CheckAll() +PDI.Sequential.Open() +PDI.Sequential.Execute() +dir_path = PDI.File.GetDirectoryPath() +PDI.File.SaveText(PDI.Sequential.GetCSV_2theta(), dir_path + "seq_2theta.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_D(), dir_path + "seq_d.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_CellConstants(), dir_path + "seq_cell.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_Pressure(), dir_path + "seq_pressure.csv") +``` + +Puede consultar los demás ejemplos desde el botón `Show samples` del editor. diff --git a/docs/src/es/appendix/algorithms.md b/docs/src/es/appendix/algorithms.md new file mode 100644 index 0000000..7ef846c --- /dev/null +++ b/docs/src/es/appendix/algorithms.md @@ -0,0 +1,247 @@ + +# Algoritmos + +Esta página describe los principales algoritmos numéricos que PDIndexer utiliza internamente. Es una versión migrada y reorganizada del PDF explicativo (`PDIndexerAlgorithm.pdf`) que solía incluirse con la distribución. El objetivo es transmitir *qué se minimiza y cómo se resuelve* más que un rigor matemático completo. + +Se cubren tres temas: + +1. [Refinamiento del parámetro de red](#lattice-refinement) — mínimos cuadrados lineales +2. [Ajuste de picos](#peak-fitting) — mínimos cuadrados no lineales por el método de Marquardt, y las funciones de perfil +3. [Derivación del spline cúbico](#cubic-spline) — curva de fondo + +Para la teoría de las ecuaciones de estado (EOS), véase [Ecuaciones de estado](../5-equation-of-states.md). + +--- + +## Refinamiento del parámetro de red {#lattice-refinement} + +### Mínimos cuadrados lineales generalizados + +Dados \( n \) conjuntos de observaciones \( (X^1_1, X^2_1, \dots, X^m_1, Z_1),\ (X^1_2, X^2_2, \dots, X^m_2, Z_2),\ \dots,\ (X^1_n, X^2_n, \dots, X^m_n, Z_n) \), el ajuste de la ecuación de observación lineal + +$$Z = a^1 X^1 + a^2 X^2 + \dots + a^m X^m$$ + +sobre los \( m \) parámetros \( (a^1, a^2, \dots, a^m) \) se consigue minimizando la suma de los cuadrados de los residuos. En forma matricial, + +$$ +\mathbf{a}=\begin{pmatrix}a^1\\ \vdots\\ a^m\end{pmatrix},\quad +X=\begin{pmatrix}X^1_1 & X^2_1 & \cdots & X^m_1\\ X^1_2 & X^2_2 & \cdots & X^m_2\\ \vdots & & & \vdots\\ X^1_n & X^2_n & \cdots & X^m_n\end{pmatrix},\quad +Y=\begin{pmatrix}Y_1\\ \vdots\\ Y_n\end{pmatrix},\quad +W=\begin{pmatrix}W_1 & 0 & \cdots & 0\\ 0 & W_2 & & \\ \vdots & & \ddots & \\ 0 & & & W_n\end{pmatrix} +$$ + +donde \( W \) es una matriz diagonal de pesos. Minimizando la suma ponderada de cuadrados + +$$\Delta^2 = (X\mathbf{a}-Y)^{\mathsf{T}}\,W\,(X\mathbf{a}-Y)$$ + +igualando a cero su derivada respecto de \( \mathbf{a} \), + +$$\delta\Delta^2 = 2\,\delta\mathbf{a}^{\mathsf{T}}\left(X^{\mathsf{T}}W X\,\mathbf{a} - X^{\mathsf{T}}W Y\right) = 0,$$ + +se obtiene la solución + +$$\mathbf{a} = (X^{\mathsf{T}}W X)^{-1}\,X^{\mathsf{T}}W Y.$$ + +### Ajuste del tensor métrico recíproco + +Para el refinamiento del parámetro de red la ecuación de observación depende del sistema cristalino, pero en el caso más general (triclínico) la relación entre el espaciado interplanar \( d \) y los índices \( (h,k,l) \), + +$$\left(\frac{1}{d}\right)^2 = h^2 a^{*2} + k^2 b^{*2} + l^2 c^{*2} + 2kl\,b^*c^*\cos\alpha^* + 2lh\,c^*a^*\cos\beta^* + 2hk\,a^*b^*\cos\gamma^*,$$ + +se trata como un modelo lineal: + +$$ +\mathbf{a}=\begin{pmatrix}a^*a^*\\ b^*b^*\\ c^*c^*\\ 2b^*c^*\cos\alpha^*\\ 2c^*a^*\cos\beta^*\\ 2a^*b^*\cos\gamma^*\end{pmatrix},\quad +X=\begin{pmatrix}h_1h_1 & k_1k_1 & l_1l_1 & k_1l_1 & l_1h_1 & h_1k_1\\ \vdots & & & & & \vdots\\ h_nh_n & k_nk_n & l_nl_n & k_nl_n & l_nh_n & h_nk_n\end{pmatrix},\quad +Y=\begin{pmatrix}(1/d_1)^2\\ \vdots\\ (1/d_n)^2\end{pmatrix} +$$ + +donde \( a^*, b^*, \dots \) son los parámetros de red recíprocos. Resolviendo esto con los mínimos cuadrados lineales anteriores se obtienen las componentes del tensor métrico recíproco, de las cuales se derivan los parámetros de red. + +### Elección de los pesos + +El peso depende del error. Suponiendo que el error reside únicamente en el ángulo de difracción \( 2\theta \), la respuesta de \( G = (1/d)^2 = 4\sin^2\theta/\lambda^2 \) frente a \( \theta \) es + +$$\frac{\partial G}{\partial\theta} = \frac{4\sin(2\theta)}{\lambda^2},$$ + +de modo que un cambio \( \delta\theta \) desplaza \( (1/d)^2 \) en \( \dfrac{4\sin(2\theta)}{\lambda^2}\delta\theta \). Por lo tanto, \( 1/\sin^2(2\theta) \) (el inverso del error al cuadrado) es un peso apropiado para \( (1/d)^2 \): + +$$ +W=\begin{pmatrix} +1/\sin^2(2\theta_1) & 0 & \cdots & 0\\ +0 & 1/\sin^2(2\theta_2) & & \\ +\vdots & & \ddots & \\ +0 & & & 1/\sin^2(2\theta_n) +\end{pmatrix}. +$$ + +Aquí \( 1/\sin^2(2\theta) \) representa solo la *proporción* de las inversas de las varianzas de los puntos, no su valor absoluto, y aun así se recupera el óptimo: en \( (X^{\mathsf{T}}W X)^{-1} X^{\mathsf{T}}W Y \) el factor \( W \) aparece dos veces, por lo que la escala absoluta se cancela. + +### Errores de los parámetros + +Los errores (varianzas) de \( \mathbf{a} \) provienen de la diagonal de \( (X^{\mathsf{T}}W X)^{-1} \), pero como \( W \) se fijó solo hasta una proporción, la escala absoluta debe determinarse por separado. Usando la definición de varianza, + +$$N - P = \sum_{i=1}^{n}\frac{\delta_i^2}{s_i}$$ + +(\( N \): número de datos, \( P \): número de parámetros, \( \delta_i \): residuo del \( i \)-ésimo dato, \( s_i \): varianza del \( i \)-ésimo dato), la escala de la varianza se fija a partir de los parámetros obtenidos como + +$$s = \frac{\sum_{i=1}^{n}(\delta_i^2 w_i)}{N - P},$$ + +y su raíz cuadrada es el error. Este es el error de los parámetros de red recíprocos; convertirlo en el error de los parámetros de red requiere propagar el error más allá, lo cual es sencillo en principio. + +--- + +## Ajuste de picos {#peak-fitting} + +### Método de Marquardt + +PDIndexer ajusta los picos con el **método de Marquardt** (Levenberg–Marquardt), un esquema iterativo no lineal similar al método de Newton. Combina convergencia rápida con estabilidad y encuentra el óptimo con suficiente precisión. + +Sea la función de ajuste \( F = F(a_1, a_2, \dots, a_m, X) \) y el residuo en los parámetros iniciales \( \mathbf{a}^0 \) + +$$R = \sum_{i=1}^{n}\left[Y_i - F(\mathbf{a}^0, X_i)\right]^2.$$ + +Se construyen la matriz \( m\times m \) \( \alpha \) y el vector \( m \)-dimensional \( \beta \) como sigue. Multiplicar solo la diagonal por \( (1+\lambda) \) es la idea clave del método de Marquardt, con \( \lambda \) controlando la estabilidad y la velocidad de convergencia: + +$$\alpha_{jk} = \sum_{i=1}^{n} w_i\,\frac{\partial F}{\partial a_j}\frac{\partial F}{\partial a_k}\quad(j\neq k),\qquad +\alpha_{jj} = (1+\lambda)\sum_{i=1}^{n} w_i\left(\frac{\partial F}{\partial a_j}\right)^2,$$ + +$$\beta_j = \sum_{i=1}^{n} w_i\left[Y_i - F(\mathbf{a}^0, X_i)\right]\frac{\partial F}{\partial a_j}.$$ + +Los parámetros se actualizan mediante + +$$\mathbf{a}' = \mathbf{a}^0 + \alpha^{-1}\boldsymbol{\beta}.$$ + +Se calcula el nuevo residuo \( R' \) y: + +- si \( R' < R \), se acepta la actualización y se reduce \( \lambda \) (por un factor de 0.1–0.5); +- si \( R' > R \), se rechaza la actualización y se aumenta \( \lambda \) (por un factor de 2–10). + +Se repite hasta que el cambio en \( R \) sea suficientemente pequeño. Cuando \( \lambda \to 0 \) el método se aproxima al método de Gauss–Newton, de convergencia cuadrática; para \( \lambda \) grande se aproxima al descenso más pronunciado a lo largo del gradiente del residuo \( \nabla R \). Alternando continuamente entre ambos mediante \( \lambda \) se logra una convergencia estable y rápida. + +### Funciones de perfil + +PDIndexer ofrece la **función Pseudo Voigt** (una mezcla de gaussiana y lorentziana), la **función Pearson VII** (una función de densidad de probabilidad) y sus extensiones asimétricas **Split Pseudo Voigt** / **Split Pearson VII**. Por velocidad y estabilidad de convergencia, Symmetric Pseudo Voigt es la opción por defecto. Todas las funciones están normalizadas a área unidad. + +**Symmetric Pseudo Voigt** + +$$f(x,\eta,H_k)=\frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4\left(\dfrac{x}{H_k}\right)^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot 2^{-4\left(\frac{x}{H_k}\right)^2}\right)$$ + +**Split Pseudo Voigt (Toraya 1990, modificada)** + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_h-\eta_l)(Z-1)}{(1+e^{A})(\eta_h+Z(1-\eta_h))}}\left(\eta_l\,\frac{1}{1+(1+e^{-A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_l)Z\cdot 2^{-4(1+e^{-A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x<0)$$ + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_l-\eta_h)(Z-1)}{(1+e^{-A})(\eta_h+Z(1-\eta_h))}}\left(\eta_h\,\frac{1}{1+(1+e^{A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_h)Z\cdot 2^{-4(1+e^{A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x>0)$$ + +**Symmetric Pearson VII** + +$$f(x,R,H_k)=\frac{2\sqrt{2^{1/R}-1}\,\Gamma(R)}{\sqrt{\pi}\,\Gamma(R-1/2)\,H_k}\left(1+4(2^{1/R}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R}$$ + +**Split Pearson VII (Toraya 1990, modificada)** + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{-A})^2(2^{1/R_l}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_l}\quad(x<0)$$ + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{A})^2(2^{1/R_h}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_h}\quad(x>0)$$ + +Las dos primeras son simétricas respecto de \( x=0 \), mientras que las formas split cambian de forma según el signo de \( x \) para expresar asimetría (como una cola hacia ángulos bajos). En general, Pearson VII tiende a dar el mejor ajuste (residuo menor), mientras que Pseudo Voigt tiende a converger de forma más estable. + +#### Símbolos + +| Símbolo | Significado | +| --- | --- | +| \( H_k \) | anchura total a media altura (FWHM) | +| \( \pi \) | la constante del círculo | +| \( \eta \) (\( \eta_l, \eta_h \)) | razón de mezcla lorentziana/gaussiana (lado de ángulo bajo / ángulo alto para las formas split) | +| \( \Gamma \) | función gamma | +| \( R \) (\( R_l, R_h \)) | exponente de Pearson | +| \( A \) | parámetro de asimetría | +| \( Z \) | constante de normalización (\( \sqrt{\pi\ln 2} \)) | + +### Función de ajuste con fondo + +En la práctica, la función de perfil \( f \) se extiende con un fondo lineal: + +$$F(\theta,\Theta,B_1,B_2) = I\cdot f(\theta-\Theta) + B_1 + B_2(\theta-\Theta)$$ + +(\( I \): intensidad integrada, \( B_1, B_2 \): fondo lineal, \( \Theta \): centro del pico, \( \theta \): posición observada). Dentro de un rango dado, los parámetros se varían por el método de Marquardt de modo que \( R = \sum (Y - F)^2 \) se minimice. + +Las derivadas parciales de cada función son complejas; el método de Marquardt utiliza estos gradientes analíticos. A continuación se dan expresiones representativas como referencia. + +??? note "Derivadas parciales de Symmetric Pseudo Voigt" + + Escribiendo \( u = \dfrac{\theta-\Theta}{H_k} \), + + $$\frac{\partial F}{\partial I} = \frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4u^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \eta} = \frac{2I}{H_k\pi}\left(\frac{1}{1+4u^2}-\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial H_k} = -\frac{2I}{\pi}\left(\eta\,\frac{H_k^2-4(\theta-\Theta)^2}{\{H_k^2+4(\theta-\Theta)^2\}^2}+(1-\eta)\frac{\sqrt{\pi\ln 2}}{H_k^2}\,e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \theta} = \frac{16(\theta-\Theta)I}{H_k^3\pi}\left(\eta\,\frac{1}{(1+4u^2)^2}+(1-\eta)\ln 2\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)+B_2$$ + + $$\frac{\partial F}{\partial B_1} = 1,\qquad \frac{\partial F}{\partial B_2} = \theta-\Theta$$ + +??? note "Derivadas parciales de Pearson VII" + + Se omiten las derivadas simples respecto de la intensidad y el fondo (\( \partial F/\partial I,\ \partial F/\partial B_1,\ \partial F/\partial B_2 \)). El documento original denota el exponente de Pearson tanto por \( R \) como por \( m \) (la misma magnitud). Escribiendo \( u = \dfrac{\theta-\Theta}{H_k} \), + + $$\frac{\partial F}{\partial \Theta} = \frac{8mI(\theta-\Theta)}{H_k^2}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial H_k} = \frac{8mI(\theta-\Theta)^2}{H_k^3}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial m} = \left(1+4(2^{1/R}-1)u^2\right)^{-R}\left(\frac{4\cdot 2^{1/R}(\theta-\Theta)^2\ln 2}{m\left(H_k^2+4(2^{1/R}-1)(\theta-\Theta)^2\right)} - \ln\!\left(1+4(2^{1/R}-1)u^2\right)\right)$$ + +--- + +## Derivación del spline cúbico {#cubic-spline} + +PDIndexer usa una curva spline cúbica para trazar el fondo. La forma verdadera del fondo no puede resolverse de manera exacta, pero el software detecta automáticamente las regiones sin picos y conecta los puntos detectados con un spline para formar la curva de fondo. Un spline aproxima los datos de forma uniforme, incluidas sus derivadas, y la aproximación mejora a medida que los puntos de datos se hacen más densos. + +Dados \( n \) puntos \( (X_1,Y_1), (X_2,Y_2), \dots, (X_{n-1},Y_{n-1}), (X_n,Y_n) \), se busca una curva que sea cúbica en cada intervalo y se una suavemente de modo que el valor, la pendiente y la curvatura coincidan en cada punto (los dos intervalos extremos \( \{-\infty, X_1\} \) y \( \{X_n, \infty\} \) se toman lineales). + +Sea la función en el intervalo \( \{X_{m-1}, X_m\} \) + +$$F_m = a_m X^3 + b_m X^2 + c_m X + d_m.$$ + +**Puntos interiores (\( 2 \le m \le n-1 \)).** La continuidad del valor, la primera derivada y la segunda derivada da + +$$F_m(X_m) = a_m X_m^3 + b_m X_m^2 + c_m X_m + d_m = Y_m$$ + +$$F_{m+1}(X_m) = a_{m+1} X_m^3 + b_{m+1} X_m^2 + c_{m+1} X_m + d_{m+1} = Y_m$$ + +$$F_m'(X_m) = 3a_m X_m^2 + 2b_m X_m + c_m = F_{m+1}'(X_m) = 3a_{m+1} X_m^2 + 2b_{m+1} X_m + c_{m+1}$$ + +$$F_m''(X_m) = 6a_m X_m + 2b_m = F_{m+1}''(X_m) = 6a_{m+1} X_m + 2b_{m+1}$$ + +— es decir, **\( 4n-8 \) condiciones**. + +**Inicio (\( m=1 \), el intervalo extremo izquierdo es lineal):** + +$$F_1(X_1) = c_1 X_1 + d_1 = Y_1$$ + +$$F_2(X_1) = a_2 X_1^3 + b_2 X_1^2 + c_2 X_1 + d_2 = Y_1$$ + +$$F_1'(X_1) = c_1 = F_2'(X_1) = 3a_2 X_1^2 + 2b_2 X_1 + c_2$$ + +$$F_1''(X_1) = F_2''(X_1) = 6a_2 X_1 + 2b_2 = 0$$ + +— **4 condiciones**. El **final (\( m=n \))** da igualmente + +$$F_n(X_n) = a_n X_n^3 + b_n X_n^2 + c_n X_n + d_n = Y_n$$ + +$$F_{n+1}(X_n) = c_{n+1} X_n + d_{n+1} = Y_n$$ + +$$F_n'(X_n) = 3a_n X_n^2 + 2b_n X_n + c_n = F_{n+1}'(X_n) = c_{n+1}$$ + +$$F_n''(X_n) = 6a_n X_n + 2b_n = F_{n+1}''(X_n) = 0$$ + +— otras **4 condiciones**. + +En total, \( 4n \) condiciones determinan \( 4n \) incógnitas, reduciendo el problema a un sistema de ecuaciones simultáneas. Escribiéndolo como una matriz e invirtiéndola se resuelve fácilmente. + +--- + +## Páginas relacionadas + +- [6. Ajuste de picos de difracción](../6-fitting-diffraction-peaks.md) — cómo usarlo en la práctica +- [Ecuaciones de estado](../5-equation-of-states.md) — teoría de EOS como las ecuaciones de Birch–Murnaghan y Mie–Grüneisen diff --git a/docs/src/es/appendix/file-formats.md b/docs/src/es/appendix/file-formats.md new file mode 100644 index 0000000..882a8ac --- /dev/null +++ b/docs/src/es/appendix/file-formats.md @@ -0,0 +1,110 @@ + +# Formatos de archivo + +Los archivos que PDIndexer lee y escribe se dividen en tres grupos: **datos de perfil**, **listas de cristales / estructuras cristalinas** y **salida de dibujo**. Todas estas operaciones de E/S se realizan desde el menú **Archivo (File)** de la [ventana principal](../1-main-window.md). + +Esta página resume en forma de tabla las extensiones admitidas, la dirección de E/S y las notas. + +--- + +## Datos de perfil + +### Lectura (Leer perfil(es)) + +**Archivo → Leer perfil(es) (Read profile(s))** permite cargar varios archivos a la vez. Además del formato propio de PDIndexer `pdi` / `pdi2`, admite diversos formatos de texto y binarios de ángulo frente a intensidad (o energía frente a intensidad), como el `csv` de WinPIP, el `chi` de Fit2D y el `ras` de Rigaku. Incluso los formatos no listados a continuación se pueden leer normalmente: cualquier archivo de texto sencillo de ángulo frente a intensidad recurre a un analizador genérico. + +| Extensión | Origen / formato | Notas | +| --- | --- | --- | +| `pdi` / `pdi2` | Formato nativo de PDIndexer | Conserva el perfil junto con su información asociada (fuente de radiación, longitud de onda, tiempo de exposición, etc.). `pdi2` es la versión actual. El cuadro de diálogo Data Converter no se muestra al leer estos. | +| `csv` | Salida de WinPIP (separado por comas: `angle,intensity`) | Se importa mediante el cuadro de diálogo Data Converter, donde se especifica el significado del eje horizontal, la fuente de radiación y la longitud de onda. | +| `tsv` | Separado por tabuladores (`angle` `[TAB]` `intensity`) | Se importa como texto genérico. | +| `chi` | Salida de Fit2D | Las líneas de encabezado iniciales se omiten; las columnas 2 y 4 de los datos de cuatro columnas se toman como ángulo e intensidad. | +| `ras` | Formato de Rigaku | Formato de texto que también contiene información del instrumento. | +| `nxs` | NeXus / HDF5 (SSD, varios detectores) | Puede contener varios canales (histogramas); cada uno se calibra en energía y se importa por separado. | +| `npd` | Perfil EDX (SSD) | Lee `EGC0/1/2`, `2Theta`, `Live time`, etc. del encabezado y convierte el número de canal en energía. | +| `xbm` | Formato binario EDX (p. ej. SP-8 BL04B2) | Los metadatos como el nombre de la muestra, las condiciones de medición y los coeficientes de calibración EGC se importan como comentario. | +| `rpt` | Formato Genie (SSD) | Lee el ángulo de salida (take-off), el tiempo de exposición y el EGC del encabezado. | +| `xy` | Texto de dos columnas calibrado con pyFAI | Lee la longitud de onda del encabezado e importa ángulo frente a intensidad. | +| `gsa` | Datos GSAS (bloque `BANK`) | Importa las tres columnas: ángulo, intensidad y error. | +| Otro | Texto genérico de ángulo frente a intensidad | El delimitador (coma / espacio en blanco / tabulador) se detecta automáticamente (mediante el cuadro de diálogo Data Converter). | + +!!! note "Cargar varios archivos a la vez" + Al seleccionar y leer varios archivos, después de confirmar la configuración del Data Converter para el primer archivo aparece un mensaje que pregunta si se desea reutilizar la misma configuración para los archivos restantes. Al elegir **Sí (Yes)** el resto se procesa sin mostrar el cuadro de diálogo, lo que acelera la carga. + +### Cuadro de diálogo Data Converter + +Al leer cualquier archivo distinto de `pdi` / `pdi2` (`csv`, `chi`, `ras`, `nxs`, `npd`, `xbm`, `rpt`, `xy`, `gsa` y texto genérico), se abre el cuadro de diálogo **Data Converter**. Es donde se asignan las columnas numéricas importadas a las magnitudes físicas correctas que PDIndexer utiliza internamente. + +![Cuadro de diálogo Data Converter](../../assets/cap-es-auto/FormDataConverter.png) + +El cuadro de diálogo ofrece la siguiente configuración. + +| Ajuste | Descripción | +| --- | --- | +| Eje horizontal (Horizontal Axis) | La magnitud física (2θ, energía, espaciado d, número de onda, TOF, etc.) y la unidad representadas por la primera columna importada. | +| Fuente de radiación / longitud de onda | Rayos X / neutrones / electrones, y la línea característica de rayos X (Kα, etc.) o la longitud de onda. Esto determina la conversión a espaciado d y 2θ. | +| Tiempo de exposición (por paso) | El tiempo de exposición por paso en segundos. Se usa para la visualización en CPS y la normalización de intensidad. | +| Para datos SSD | Para datos SSD (EDX) como `rpt` / `npd` / `xbm` / `nxs`, defina los coeficientes \(a_0, a_1, a_2\) que convierten el número de canal \(n\) en energía \(E\). Cuando hay varios detectores, puede activar/desactivar cada uno y definir sus coeficientes de forma individual. | +| Corte de baja energía | Cuando está marcado, los puntos de datos por debajo de la energía especificada se excluyen al importar. | + +Para los datos SSD, el número de canal \(n\) se convierte en energía \(E\) (en eV) mediante una calibración cuadrática: + +$$ +E = a_0 + a_1\,n + a_2\,n^2 +$$ + +Al leer texto genérico (un formato "otro"), el cuadro de diálogo muestra el contenido real del archivo en un cuadro de texto para que pueda definir el eje horizontal, la fuente de radiación, etc. mientras inspecciona los datos. El delimitador (coma / espacio en blanco / tabulador) y el número de líneas de encabezado iniciales que se omiten se detectan automáticamente. + +!!! tip "Vigilancia del portapapeles / de una carpeta" + Activar **Opciones → Vigilar portapapeles (Watch Clipboard)** permite que PDIndexer importe automáticamente perfiles copiados desde otras aplicaciones como IPAnalyzer. Activar **Vigilar archivo (Watch File)** lee automáticamente los archivos `pdi` recién creados en una carpeta elegida. + +### Guardado y exportación + +**Archivo → Guardar perfil(es) (Save profile(s))** guarda todos los perfiles cargados en el formato nativo `pdi2` de PDIndexer. + +**Archivo → Exportar el/los perfil(es) seleccionado(s) (Export the selected profile(s))** escribe el perfil seleccionado en uno de los siguientes formatos. + +| Extensión / formato | Dirección | Notas | +| --- | --- | --- | +| `pdi2` | Salida | Formato nativo de PDIndexer. Guarda todos los perfiles a la vez. | +| `csv` | Salida | Separado por comas (ángulo, intensidad). | +| `tsv` | Salida | Separado por tabuladores (ángulo e intensidad separados por un tabulador). | +| `gsa` (GSAS) | Salida | Formato GSAS para análisis Rietveld. Puede revisar el contenido en la pantalla de exportación que se muestra a continuación. | + +#### Exportación en formato GSAS + +Al elegir el formato GSAS, aparece una pantalla de exportación para que pueda revisar lo que se escribirá. La línea 1 es el nombre del perfil, la línea 2 es un encabezado `BANK 1 … CONST … FXYE` y las líneas siguientes contienen tres columnas: ángulo, intensidad y error. El error se toma de los propios datos de error del perfil cuando están presentes; de lo contrario, se usa \(\sqrt{\text{intensity}}\). + +![Pantalla de exportación GSAS](../../assets/cap-es-auto/FormExportGSAS.png) + +!!! note "Escalado del ángulo" + Para datos ordinarios dispersivos en ángulo, los valores de ángulo se escriben multiplicados por 100 (la convención `CONST` de GSAS). Para datos de neutrones TOF, los valores se escriben tal cual, sin escalado. + +--- + +## Listas de cristales y estructuras cristalinas + +Las listas de cristales se guardan y cargan como archivos XML (extensión `xml`). Las estructuras cristalinas individuales se pueden importar desde CIF / AMC. Consulte [Parámetros del cristal](../3-crystal-parameter.md) para más detalles. + +| Operación (menú Archivo) | Extensión | Dirección | Notas | +| --- | --- | --- | --- | +| Cargar cristales (como nueva lista) | `xml` | Entrada | Carga una lista de cristales y reemplaza la lista actual (la lista actual se descarta). | +| Cargar cristales (y añadir a la lista actual) | `xml` | Entrada | Carga una lista de cristales y la añade al final de la lista actual. | +| Guardar cristales | `xml` | Salida | Guarda la lista de cristales actual en un archivo. | +| Importar CIF, AMC... | `cif` / `amc` | Entrada | Añade datos de estructura en formato CIF o formato AMC (AMCSD) a la lista de cristales actual. | +| Exportar el cristal seleccionado a CIF | `cif` | Salida | Guarda el cristal seleccionado como un archivo de datos de estructura CIF. | +| Restaurar los cristales al estado inicial | — | — | Restaura la lista de cristales a su estado predeterminado tal como se instaló. | + +--- + +## Salida de dibujo (visor de perfiles) + +El perfil que se muestra actualmente en la ventana principal se puede copiar al portapapeles como imagen o guardar como metarchivo vectorial. + +| Operación (menú Archivo) | Formato | Dirección | Notas | +| --- | --- | --- | --- | +| Copiar al portapapeles (como datos de mapa de bits) | Mapa de bits | Portapapeles | Copia el contenido del visor al portapapeles como imagen de mapa de bits. | +| Copiar al portapapeles (como datos de metarchivo) | Metarchivo (vectorial) | Portapapeles | Copia el contenido del visor al portapapeles en forma vectorial. | +| Guardar como metarchivo | `emf` (EMF) | Salida | Guarda en formato EMF (Enhanced Metafile). Como conserva la información vectorial y de fuentes, el `emf` guardado se puede leer en PowerPoint y Word. | + +Además, **Configurar página (Page Setup)**, **Vista previa de impresión (Print Preview)** e **Imprimir (Print)** permiten imprimir directamente el rango de ángulo e intensidad actual. diff --git a/docs/src/es/appendix/runtime-and-installation.md b/docs/src/es/appendix/runtime-and-installation.md new file mode 100644 index 0000000..ce61c14 --- /dev/null +++ b/docs/src/es/appendix/runtime-and-installation.md @@ -0,0 +1,72 @@ + +# Entorno de ejecución e instalación + +Esta página describe cómo instalar PDIndexer y el entorno recomendado para un funcionamiento cómodo. + +## Instalación + +Descargue la versión más reciente desde la página de releases de GitHub. + +- Descarga: + +El método recomendado es el instalador MSI. Descargue `PDIndexer-setup.msi` (x64) y haga doble clic para iniciar la instalación. En Windows on Arm (por ejemplo, PCs con Snapdragon), descargue en su lugar `PDIndexer-setup_arm64.msi`. + +Si la instalación MSI está bloqueada en un PC con Windows administrado, utilice el paquete ZIP sin instalación como alternativa. Descargue el ZIP portátil (`PDIndexer-v..zip` para x64, o `PDIndexer-v._arm64.zip` para Arm), extraiga la carpeta completa en una ubicación con permiso de escritura para el usuario y ejecute `PDIndexer.exe` desde la carpeta extraída. No ejecute `PDIndexer.exe` directamente desde el visor del ZIP. + +!!! note "Acerca de la advertencia de protección de Windows" + Al ejecutar software de investigación sin firmar recién descargado, Windows puede mostrar una advertencia de SmartScreen ("Windows protegió su PC"). Si esto ocurre, haga clic en **Más información** y luego elija **Ejecutar de todas formas** para continuar. + +!!! note "Acerca del paquete ZIP sin instalación" + El paquete ZIP está pensado como alternativa para entornos en los que la instalación MSI, la aprobación del administrador o la instalación por separado del .NET Desktop Runtime resultan difíciles. No es una carpeta de configuración totalmente autocontenida: PDIndexer sigue almacenando la configuración del usuario y los datos predeterminados copiados en la carpeta AppData del usuario actual, y puede almacenar opciones por usuario en `HKEY_CURRENT_USER\Software\Crystallography\PDIndexer`. + +## Requisitos de ejecución + +Cuando PDIndexer se instala desde el instalador MSI, se requiere el siguiente runtime. + +| Elemento | Requisito | +| --- | --- | +| SO | Windows (64 bits, x64 o Arm64) | +| Runtime | `.NET Desktop Runtime 10.0` (el **Desktop Runtime**, no el **.NET Runtime** simple; en Windows on Arm, la versión **Arm64**) | + +!!! warning "Elija el Desktop Runtime" + La página de descarga ofrece dos productos: el ".NET Runtime" y el ".NET Desktop Runtime". Como PDIndexer es una aplicación WinForms, asegúrese de instalar el **.NET Desktop Runtime**. El ".NET Runtime" simple por sí solo no iniciará el programa. + +- Descargue el runtime: + +El paquete ZIP sin instalación es autocontenido para la arquitectura correspondiente (x64 o Arm64) y no requiere una instalación por separado del .NET Desktop Runtime. + +!!! note "Acerca de la versión indicada en documentos antiguos" + El manual heredado (docx) menciona ".NET Desktop Runtime 6.0 o posterior", pero el PDIndexer actual requiere **.NET 10.0**. Siga el requisito de la versión más reciente. + +## Entorno recomendado + +Algunas funciones de PDIndexer requieren recursos de cálculo considerables. Para mejorar la velocidad, el cálculo se ejecuta en múltiples hilos siempre que es posible. Para un uso cómodo, se recomienda un equipo con las siguientes especificaciones de alto rendimiento. + +| Elemento | Recomendado | +| --- | --- | +| SO | Windows 11 (también funciona con Windows 10 o posterior, 64 bits) | +| RAM | 16 GB o más | +| CPU | 8 núcleos o más (eficaz para el cálculo multihilo) | + +!!! tip "Ventaja del multihilo" + Los cálculos de patrones de difracción que usan estructuras cristalinas, el análisis secuencial y tareas similares se ejecutan más rápido con más núcleos de CPU. Cuantos más núcleos tenga su CPU, menor será el tiempo de espera del cálculo. + +## Actualizaciones (comprobación de nuevas versiones) + +Desde el menú **Ayuda** de la ventana principal, PDIndexer le permite actualizar a la versión más reciente y consultar la información del autor. + +| Menú | Función | +| --- | --- | +| **Ayuda** ▸ **Buscar actualizaciones** | Comprueba si se ha publicado una versión más reciente y actualiza el programa. | +| **Ayuda** ▸ **Acerca de PDIndexer** | Muestra la versión y la información del autor. | + +Al elegir **Ayuda** ▸ **Acerca de PDIndexer** se abre una ventana como la de abajo, donde puede comprobar el número de versión actual y la información del autor. + +![Ventana de información de versión de PDIndexer](../../assets/cap-es-auto/FormAboutMe.png) + +!!! tip "Actualice con regularidad" + Se añaden correcciones de errores y nuevas funciones de forma continua. Ejecute **Ayuda** ▸ **Buscar actualizaciones** de vez en cuando para mantener PDIndexer actualizado. + +## Licencia + +PDIndexer se distribuye bajo la **Licencia MIT**. Se permiten libremente el uso, la modificación, la distribución y el uso comercial, siempre que se incluya el aviso de copyright y el texto de la licencia en cualquier redistribución. El software se proporciona sin garantía. diff --git a/docs/src/es/appendix/troubleshooting.md b/docs/src/es/appendix/troubleshooting.md new file mode 100644 index 0000000..5559bee --- /dev/null +++ b/docs/src/es/appendix/troubleshooting.md @@ -0,0 +1,62 @@ + +# Resolución de problemas + +Si encuentra un problema al usar PDIndexer, revise primero los puntos siguientes. La mayoría de los problemas se resuelven instalando el runtime o revisando una configuración. + +## La aplicación no se inicia + +PDIndexer requiere el **.NET Desktop Runtime 10.0**. Si el runtime no está instalado, es posible que vea un error al iniciar, o que el programa se cierre sin hacer nada. + +!!! warning "Solución" + Siga [Runtime e instalación](runtime-and-installation.md) para instalar el último **.NET Desktop Runtime 10.0** (x64) y, a continuación, reinicie PDIndexer. + +## El idioma de la interfaz no cambia + +Puede cambiar el idioma de la interfaz desde el menú en **Opciones** ▸ **Idioma**, eligiendo **English (need restart)** o **Japanese (need restart)**. Sin embargo, un cambio de idioma solo surte efecto **tras un reinicio**. + +!!! note + Es normal que la pantalla no cambie inmediatamente después de elegir un idioma. Cierre PDIndexer e inícielo de nuevo. + +## Restablecer una configuración dañada + +Las posiciones de las ventanas, la configuración de colores y diversas opciones se guardan en el registro. Si la configuración se daña y el programa se comporta de forma incorrecta, puede borrar el registro para volver al estado inicial. + +1. En el menú, marque **Opciones** ▸ **Borrar el registro (marcar y reiniciar)**. +2. Cierre PDIndexer. Toda la configuración guardada se borra al salir. +3. Inicie PDIndexer de nuevo; arrancará en su estado inicial (predeterminado). + +!!! warning + Esto borra toda la configuración guardada, incluida la disposición de las ventanas y las opciones. No se puede deshacer hasta que reinicie y la configuración se restablezca. + +## La importación desde el portapapeles de IPAnalyzer / CSManager no funciona + +Los perfiles y cristales copiados en aplicaciones hermanas como [IPAnalyzer](https://github.com/seto77/IPAnalyzer) y [CSManager](https://github.com/seto77/CSManager) pueden importarse automáticamente en PDIndexer a través del portapapeles. Si no se importa nada, es posible que la vigilancia del portapapeles esté desactivada. + +- Compruebe que **Opciones** ▸ **Vigilar portapapeles** esté activado en el menú. +- Cuando está activado, los perfiles/cristales copiados desde otras aplicaciones se leen automáticamente. + +!!! tip + Si desea leer automáticamente los archivos `.pdi` recién creados en una carpeta concreta, use **Opciones** ▸ **Vigilar archivo**. + +## Los cocientes de intensidad no se calculan + +Para calcular las intensidades de difracción teóricas, la estructura del cristal debe contener **posiciones atómicas (coordenadas atómicas)**. Si no se introducen las posiciones atómicas, aún se pueden calcular las posiciones de los picos (valores de \(d\)), pero no los cocientes de intensidad. + +!!! note "Solución" + En [Parámetros del cristal](../3-crystal-parameter.md), introduzca el elemento, las coordenadas y la ocupación de cada átomo. Una vez introducidas las posiciones atómicas, los cocientes de intensidad se calculan a partir del factor de estructura. + +## El ajuste informa de parámetros de red NA (no disponibles) + +Al refinar los parámetros de red mediante el ajuste de picos, un número insuficiente de reflexiones independientes puede dejar los parámetros de red sin determinar, y el resultado puede informarse como NA (no disponible). + +- Según el sistema cristalino, debe proporcionar suficientes reflexiones para que se pueda determinar el número de parámetros de red independientes (p. ej., solo \(a\) para el cúbico, pero seis valores \(a, b, c, \alpha, \beta, \gamma\) para el triclínico). +- Si las reflexiones son linealmente dependientes (sesgadas hacia una dirección), ciertos parámetros de red no pueden determinarse. Incluya reflexiones de orientaciones diferentes. + +!!! note "Solución" + Consulte [Ajuste de picos de difracción](../6-fitting-diffraction-peaks.md) y asegúrese de que el ajuste incluya suficientes reflexiones independientes. + +## Sigue sin resolverse + +Para los problemas que los pasos anteriores no resuelven, o para errores reproducibles y solicitudes de funciones, comuníquelos en el rastreador de incidencias de GitHub. Si es posible, incluya los pasos para reproducirlo, el archivo que utilizó y una captura de pantalla. + +- Rastreador de incidencias: diff --git a/docs/src/es/index.md b/docs/src/es/index.md new file mode 100644 index 0000000..14f3df6 --- /dev/null +++ b/docs/src/es/index.md @@ -0,0 +1,56 @@ + + +# Manual de PDIndexer + +**PDIndexer** es una aplicación de Windows gratuita y con licencia MIT para analizar patrones de difracción de polvo unidimensionales (rayos X de laboratorio / sincrotrón, TOF de neutrones). Muestra los perfiles medidos, superpone las líneas de difracción calculadas a partir de estructuras cristalinas, procesa y calibra perfiles, ajusta picos para refinar los parámetros de red por mínimos cuadrados y estima la presión a partir de las ecuaciones de estado de materiales estándar. + +![Ventana principal de PDIndexer](../assets/cap-es-auto/FormMain.png) + +## Buscar por objetivo + +| Objetivo | Empezar aquí | Siguientes pasos principales | +|------|------------|-----------------| +| Cargar y mostrar un perfil medido | [2. Perfiles de difracción](2-pattern-profiles.md) | [1. Ventana principal](1-main-window.md), [Formatos de archivo](appendix/file-formats.md) | +| Identificar fases superponiendo cristales conocidos | [3. Parámetros del cristal](3-crystal-parameter.md) | [2. Perfiles de difracción](2-pattern-profiles.md) | +| Procesar / calibrar un perfil | [4. Parámetros del perfil](4-profile-parameter.md) | [3. Parámetros del cristal](3-crystal-parameter.md) | +| Ajustar picos y refinar los parámetros de red | [6. Ajuste de picos de difracción](6-fitting-diffraction-peaks.md) | [3. Parámetros del cristal](3-crystal-parameter.md) | +| Estimar la presión a partir de un material estándar | [5. Ecuaciones de estado](5-equation-of-states.md) | [6. Ajuste de picos de difracción](6-fitting-diffraction-peaks.md) | +| Procesar por lotes una serie de perfiles | [7. Análisis secuencial](7-sequential-analysis.md) | [8. Macro](8-macro.md) | +| Automatizar tareas con scripts | [8. Macro](8-macro.md) | [7. Análisis secuencial](7-sequential-analysis.md) | + +## Contenido + +- [0. Visión general](0-overview.md) — qué hace PDIndexer y sus funciones principales +- [1. Ventana principal](1-main-window.md) — disposición, menús, barra de herramientas, listas de perfiles/cristales +- [2. Perfiles de difracción](2-pattern-profiles.md) — datos de perfil, formatos admitidos, carga +- [3. Parámetros del cristal](3-crystal-parameter.md) — visualización de líneas de difracción, información del cristal, base de datos +- [4. Parámetros del perfil](4-profile-parameter.md) — procesamiento de perfiles, ajustes de ejes, operadores +- [5. Ecuaciones de estado](5-equation-of-states.md) — presión a partir de la EOS de materiales estándar +- [6. Ajuste de picos de difracción](6-fitting-diffraction-peaks.md) — ajuste de picos y refinamiento de la red +- [7. Análisis secuencial](7-sequential-analysis.md) — análisis por lotes sobre una serie de perfiles +- [8. Macro](8-macro.md) — scripting con IronPython y referencia de funciones + +### Apéndice + +- [Entorno de ejecución e instalación](appendix/runtime-and-installation.md) +- [Formatos de archivo](appendix/file-formats.md) +- [Resolución de problemas](appendix/troubleshooting.md) + +## Inicio rápido + +1. Descargue e instale desde [Releases](https://github.com/seto77/PDIndexer/releases/latest), luego inicie *PDIndexer*. +2. Abra un perfil medido (arrastre y suelte un archivo, o pegue un perfil copiado desde [IPAnalyzer](https://github.com/seto77/IPAnalyzer)). +3. Añada cristales conocidos desde la base de datos integrada (o importe un archivo CIF/AMC) para superponer sus líneas de difracción. +4. Ajuste los picos para refinar los parámetros de red, o estime la presión a partir de la ecuación de estado de un material estándar. + +## Requisitos del sistema + +| Elemento | Requisito | +|------|-------------| +| SO | Windows con [.NET Desktop Runtime 10.0](https://dotnet.microsoft.com/download/dotnet/10.0) (**no** el .NET Runtime) | +| Recomendado | Windows 10/11 de 64 bits, 16 GB o más de memoria, CPU de 8 núcleos o superior | + +Consulte [Entorno de ejecución e instalación](appendix/runtime-and-installation.md) para más detalles. + +!!! note + El código fuente, las versiones y el seguimiento de incidencias están en [GitHub](https://github.com/seto77/PDIndexer). PDIndexer se distribuye bajo la [licencia MIT](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md). diff --git a/docs/src/fr/0-overview.md b/docs/src/fr/0-overview.md new file mode 100644 index 0000000..0261cf1 --- /dev/null +++ b/docs/src/fr/0-overview.md @@ -0,0 +1,47 @@ + +# Vue d'ensemble + +![Fenêtre principale de PDIndexer](../assets/cap-fr-auto/FormMain.png) + +PDIndexer est une application logicielle dédiée à l'analyse des diagrammes de diffraction de poudre de rayons X unidimensionnels. Elle permet d'afficher et d'analyser les profils de diffraction obtenus à partir d'instruments de diffraction de poudre de rayons X, de rayons X synchrotron mesurés en optique de transmission Debye-Scherrer, et de mesures de neutrons par temps de vol (TOF). + +Elle fournit un ensemble complet d'outils pour l'analyse de la diffraction de poudre, notamment l'affichage superposé de plusieurs profils, la comparaison avec les raies de diffraction de cristaux connus, l'étalonnage en température et en pression par rapport à des matériaux étalons, l'ajustement des profils et l'affinement par moindres carrés des paramètres de maille. + +!!! note "À propos de ce manuel" + Cette page n'est qu'une vue d'ensemble. Pour des instructions détaillées sur chaque fonctionnalité, reportez-vous aux pages dédiées. + +## Fonctionnalités principales + +PDIndexer offre les fonctionnalités suivantes. + +| Fonctionnalité | Description | +| --- | --- | +| Affichage et comparaison des profils | Superposez et comparez plusieurs profils de diffraction. Les échelles de l'axe horizontal (\(2\theta\) / \(d\) / \(q\)) et de l'axe vertical peuvent être commutées de manière flexible. | +| Comparaison avec des cristaux connus | Calculez les raies de diffraction de cristaux connus et superposez-les au profil observé pour l'identification. Voir [Paramètres du cristal](3-crystal-parameter.md) pour plus de détails. | +| Étalonnage avec des étalons | À l'aide d'équations d'état (EOS) telles que NaCl EOS et Pt EOS, estimez la température et la pression à partir du volume de maille d'un matériau étalon. Voir [Équation d'état (EOS)](5-equation-of-states.md) pour plus de détails. | +| Ajustement des pics | Ajustez la position, la largeur à mi-hauteur (FWHM) et l'intensité des pics de diffraction. Voir [Ajustement des pics de diffraction](6-fitting-diffraction-peaks.md) pour plus de détails. | +| Affinement des paramètres de maille | Affinez les paramètres de maille à partir des positions des pics par moindres carrés. Le **Cell Finder** peut également rechercher les paramètres de maille à partir des positions des pics. | +| Analyse séquentielle | Traitez par lots une série de fichiers grâce à la fonctionnalité **Analyse séquentielle**. Voir [Analyse séquentielle](7-sequential-analysis.md) pour plus de détails. | +| Importation / exportation | Importez des structures cristallines depuis des fichiers CIF et AMC, et exportez aux formats CSV, TSV et GSAS (Rietveld). | +| Chargement automatique | Surveillez le presse-papiers ou un dossier pour lire automatiquement les profils/cristaux copiés depuis d'autres applications (par ex. IPAnalyzer) ou les fichiers nouvellement créés. | + +!!! tip "Données prises en charge" + Une large gamme de profils peut être traitée, notamment ceux issus d'instruments de diffraction de poudre de rayons X, de rayons X synchrotron (optique de transmission Debye-Scherrer) et de mesures de neutrons par temps de vol (TOF). + +## Licence + +Ce logiciel est distribué sous **licence MIT** ([LICENSE.md](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md)). Toute personne est libre d'utiliser ce logiciel gratuitement, à condition d'accepter les conditions suivantes. + +- Vous pouvez librement copier, distribuer, modifier, redistribuer des versions modifiées, utiliser à des fins commerciales, vendre contre rémunération ou utiliser le logiciel de toute autre manière. +- Lors de la redistribution, incluez la mention de copyright de ce logiciel et le texte intégral de cette licence dans le code source, ou dans un fichier de licence séparé fourni avec le code source. +- Ce logiciel est fourni sans aucune garantie. L'auteur n'assume aucune responsabilité pour les problèmes découlant de l'utilisation de ce logiciel. + +## Retours + +Veuillez envoyer vos commentaires et demandes via les [Issues](https://github.com/seto77/PDIndexer/issues) GitHub. Le code source est publié sur [github.com/seto77/PDIndexer](https://github.com/seto77/PDIndexer). + +## Installation et configuration requise + +PDIndexer nécessite un système d'exploitation Windows capable d'exécuter le **.NET Desktop Runtime 6.0 ou ultérieur**. Certaines fonctionnalités requièrent des ressources de calcul importantes ; le multithreading et l'accélération GPU sont utilisés pour améliorer les performances. Pour un usage confortable, un Windows 10/11 64 bits avec 16 Go de mémoire ou plus et un processeur de 8 cœurs ou plus est recommandé. + +Pour les étapes d'installation détaillées et la configuration requise, voir [Environnement d'exécution et installation](appendix/runtime-and-installation.md). diff --git a/docs/src/fr/1-main-window.md b/docs/src/fr/1-main-window.md new file mode 100644 index 0000000..dbc6400 --- /dev/null +++ b/docs/src/fr/1-main-window.md @@ -0,0 +1,150 @@ + +# Fenêtre principale + +Au lancement du logiciel, l'écran ci-dessous apparaît. La fenêtre principale se compose de la **zone de tracé des profils** au centre, de la **barre de menus** et de la **barre d'outils (liste des fonctions)** en haut, du menu d'onglets situé près du haut (`Axe horizontal` / `Apparence & profil unique/multiple`), de la **liste des profils** en haut à droite et de la **liste des cristaux** en bas à droite. + +![L'ensemble de la fenêtre principale de PDIndexer](../assets/cap-fr-auto/FormMain.png) + +## Zone de tracé des profils + +Cette zone occupe la majeure partie de la fenêtre et affiche les profils cochés dans la liste des profils. Lorsqu'un cristal est sélectionné dans la liste des cristaux, des raies de diffraction sont également tracées aux positions des pics de diffraction. + +### Opérations à la souris + +| Opération | Action | +| --- | --- | +| Glisser bouton gauche | Déplacer les raies de diffraction (modifier les paramètres de maille du cristal) | +| Glisser bouton droit | Zoomer | +| Clic bouton droit | Dézoomer | +| Glisser bouton central | Translater la vue (panoramique) | + +Les plages de tracé des axes horizontal et vertical peuvent être modifiées en saisissant directement des valeurs dans les zones numériques situées au-dessus de la zone de tracé (`2θ:`, `d:`, `Int.:`, `q:`, etc., dont les libellés dépendent du mode d'axe horizontal sélectionné). + +!!! tip + Le mode d'affichage de l'axe horizontal (angle, énergie, distance interréticulaire, etc.) se change dans l'[onglet `Axe horizontal`](#horizontal-axis-tab). Il s'agit d'un réglage purement d'affichage qui ne modifie pas les données d'axe horizontal propres au profil. + +## Barre d'outils (liste des fonctions) + +Chaque bouton de la barre d'outils ouvre ou ferme une fenêtre d'analyse dédiée. + +| Bouton | Fonction | Voir | +| --- | --- | --- | +| `Paramètre de cristal (C)` | Ouvrir/fermer la fenêtre Paramètre de cristal. | [Paramètres du cristal](3-crystal-parameter.md) | +| `Paramètre de profil (P)` | Ouvrir/fermer la fenêtre Paramètre de profil. | [Paramètres du profil](4-profile-parameter.md) | +| `Équation d'état (E)` | Ouvrir/fermer la fenêtre Équation d'état pour estimer la pression à partir du volume de maille d'un matériau étalon. | [Équations d'état](5-equation-of-states.md) | +| `Ajustement des pics de diffraction (F)` | Ouvrir/fermer la fenêtre Ajustement des pics pour ajuster les pics de diffraction (position, FWHM, intensité). | [Ajustement des pics de diffraction](6-fitting-diffraction-peaks.md) | +| `Cell Finder` | Ouvrir/fermer la fenêtre Cell Finder pour rechercher les paramètres de maille à partir des positions des pics. | — | +| `Analyse séquentielle` | Ouvrir/fermer la fenêtre Analyse séquentielle pour le traitement par lots d'une série de fichiers. | [Analyse séquentielle](7-sequential-analysis.md) | +| `Atomic Position Finder` | Ouvrir/fermer la fenêtre Atomic Position Finder pour rechercher les positions atomiques à partir des intensités de diffraction. | — | +| `Analyse LPO` | Ouvrir/fermer la fenêtre d'analyse LPO (orientation préférentielle du réseau). | — | + +!!! note + Les fenêtres principales peuvent aussi être ouvertes/fermées par des raccourcis clavier : `Ctrl+Shift+C` (Paramètre de cristal), `Ctrl+Shift+E` (Équation d'état), `Ctrl+Shift+F` (Paramètre d'ajustement) et `Ctrl+Shift+D` (changer le mode des pics). + +## Barre de menus + +### Fichier + +| Élément | Description | +| --- | --- | +| `Lire le(s) profil(s)` | Lire des données de profil. Outre les formats propres au logiciel `pdi` / `pdi2`, vous pouvez lire le `csv` produit par WinPIP, le `chi` produit par Fit2D, etc. La plupart des fichiers stockés en texte angle-intensité peuvent également être lus. | +| `Enregistrer le(s) profil(s)` | Enregistrer tous les profils chargés au format `pdi2` du logiciel. | +| `Exporter le(s) profil(s) sélectionné(s)` | Exporter le(s) profil(s) sélectionné(s) sous forme de fichier de données séparé par des virgules (CSV), séparé par des tabulations (TSV) ou GSAS (Rietveld). | +| `Charger les cristaux (comme nouvelle liste)` | Charger un fichier de liste de cristaux (extension `xml`). La liste de cristaux actuelle est abandonnée. | +| `Charger les cristaux (et ajouter à la liste actuelle)` | Charger un fichier de liste de cristaux (extension `xml`) et l'ajouter à la fin de la liste de cristaux actuelle. | +| `Enregistrer les cristaux` | Enregistrer la liste de cristaux actuelle dans un fichier (extension `xml`). | +| `Importer CIF, AMC...` | Importer un fichier de données de structure au format `cif` ou `amc` et l'ajouter à la liste de cristaux actuelle. | +| `Exporter le cristal sélectionné en CIF` | Enregistrer le cristal sélectionné sous forme de fichier de données de structure au format `cif`. | +| `Rétablir les cristaux à l'état initial` | Rétablir la liste de cristaux à l'état initial (par défaut). | +| `Mise en page` | Ouvrir la boîte de dialogue de mise en page pour l'impression. | +| `Aperçu avant impression` | Afficher un aperçu avant impression du visualiseur de profils. | +| `Imprimer` | Imprimer. La plage d'impression correspond à la plage d'angle et d'intensité actuelle. | +| `Copier dans le presse-papiers` | Copier le profil actuellement tracé dans le presse-papiers sous forme de données bitmap ou de métafichier (vectoriel). | +| `Enregistrer comme métafichier` | Enregistrer le profil actuellement tracé au format métafichier. Le format EMF (Enhanced Meta File) est pris en charge, et les fichiers `*.emf` enregistrés peuvent être ouverts dans PowerPoint et Word. | +| `Fermer` | Fermer PDIndexer. | + +### Options + +| Élément | Description | +| --- | --- | +| `Info-bulle` | Lorsque coché, affiche les info-bulles dans la fenêtre principale. | +| `Surveiller le presse-papiers` | Surveiller le presse-papiers et importer automatiquement les données de profil/cristal copiées depuis d'autres applications (par ex. IPAnalyzer). | +| `Surveiller le fichier` | Surveiller un dossier spécifié et lire automatiquement les nouveaux fichiers de profil `.pdi` créés. Choisissez le dossier à surveiller via la boîte de dialogue de sélection ou en saisissant directement le chemin. | +| `Effacer le registre (cocher et redémarrer)` | Lorsque coché, efface à la fermeture tous les paramètres enregistrés dans le registre (redémarrer pour réinitialiser). | +| `Enregistrer la liste des cristaux à la fermeture` | Lorsque coché, enregistre automatiquement la liste des cristaux à la fermeture et la recharge au démarrage. | + +### Macro + +`Éditeur` ouvre la fenêtre de l'éditeur de macros. Pour le détail de la fonction macro de PDIndexer, voir [Macro](8-macro.md). + +### Aide + +| Élément | Description | +| --- | --- | +| `À propos de PDIndexer` | Afficher le copyright, la version et les informations sur l'auteur, ainsi que l'historique des versions. | +| `Rechercher des mises à jour` | Rechercher en ligne une version plus récente et, le cas échéant, la télécharger/installer. | +| `Astuce` | Afficher des astuces d'utilisation (obsolète). | +| `Aide (web)` | Afficher ce manuel. | + +### Langue + +Changer la langue de l'interface. Actuellement, l'anglais (`English (need restart)`) et le japonais (`Japanese (need restart)`) sont pris en charge. Un redémarrage est nécessaire après le changement. + +## Onglet Axe horizontal {#horizontal-axis-tab} + +L'onglet `Axe horizontal` définit le mode d'affichage de l'axe. Les réglages effectués ici sont purement d'affichage et sont sans rapport avec les données réelles de l'axe horizontal (les informations réelles de l'axe horizontal peuvent être modifiées depuis les [Paramètres du profil](4-profile-parameter.md)). Grâce à cela, vous pouvez aligner l'axe horizontal pour comparer même lorsque des sources de rayons X différentes ont été utilisées. Par exemple, même si le profil chargé a été acquis avec la raie Cu Kα, il peut être affiché comme s'il avait été acquis à la longueur d'onde de la raie Mo Kα. + +| Élément | Description | +| --- | --- | +| `Après lecture du profil, changer l'axe horizontal` | Lorsque coché, aligne automatiquement les réglages de l'axe horizontal sur ceux du profil nouvellement chargé. | +| 2θ (degree) | Régler l'axe horizontal sur l'angle. Le choix du bouton radio `X-ray` donne l'angle de diffusion pour les rayons X ; sélectionnez une source de rayons X caractéristique ou `Custom` dans la liste déroulante et spécifiez la longueur d'onde. Le choix du bouton radio `Electron` donne l'angle de diffusion pour les électrons ; spécifier la tension d'accélération calcule la longueur d'onde corrigée relativistiquement. | +| Energy (eV) | Régler l'axe horizontal sur l'énergie (unité eV). Cela correspond à une expérience de diffraction des rayons X utilisant un détecteur EDX. Réglez correctement l'angle de sortie EDX. | +| d-spacing (Å) | Régler l'axe horizontal sur la distance interréticulaire (espacement des plans réticulaires). | +| q | Régler l'axe horizontal sur la norme du vecteur de diffusion \( q \). | + +La relation entre l'angle de diffusion et la distance interréticulaire est donnée par la loi de Bragg, avec \( \lambda \) la longueur d'onde : + +$$ 2 d \sin\theta = n \lambda $$ + +## Onglet Apparence & profil unique/multiple + +L'onglet `Apparence & profil unique/multiple` configure l'apparence du tracé et l'affichage en profil unique/multiple. + +### Réglages d'échelle et de couleur + +| Élément | Description | +| --- | --- | +| `Ligne de graduation` | Choisir d'afficher ou non les lignes de graduation (grille). | +| `Barre d'erreur` | Afficher des barres d'erreur lorsque les données contiennent des informations d'erreur. | +| `Couleur` | Régler les couleurs d'affichage, telles que `Couleur de fond`, `Ligne de graduation` et `Texte de graduation`. | + +### Profil unique/multiple + +Le mode coché est le mode actuel. + +| Élément | Description | +| --- | --- | +| `Profil unique` | Mode profil unique. Lorsqu'un profil est chargé, ou envoyé depuis IPAnalyzer via le presse-papiers, l'ancien profil est supprimé et le nouveau profil est tracé. | +| `Profils multiples` | Mode multi-profils. Les nouveaux profils sont chargés et superposés aux profils existants. | +| `Décalage d'intensité par profil` | Définit le décalage d'intensité entre les données lors de la superposition de plusieurs jeux de données. Cela sert uniquement à conserver un affichage lisible ; les données réelles ne sont pas modifiées. | +| `Changer la couleur automatiquement` | Lorsque coché, change automatiquement la couleur de tracé des profils. | + +### Axe vertical + +Indiquez si l'axe vertical (intensité) doit être affiché en coups bruts (`Coups bruts`) ou en coups par pas (`Coups par pas (CPS)`). Vous pouvez aussi indiquer si l'axe vertical doit être affiché sur une échelle linéaire (`Linéaire`) ou logarithmique (`Logarithmique`). + +## Liste des profils + +Affiche et sélectionne les profils chargés. Elle est désactivée en mode `Profil unique`. + +En mode multi-profils, les profils chargés sont présentés sous forme de liste, et seuls ceux qui sont cochés sont tracés dans la zone de tracé centrale. Les réglages plus détaillés du profil se font en cochant la case `Paramètre de profil` au bas de la boîte (voir [Paramètres du profil](4-profile-parameter.md)). + +## Liste des cristaux + +Affiche et configure la liste des cristaux. Cocher une entrée trace des raies de diffraction aux positions des pics de diffraction. Par défaut, environ 80 cristaux sont préenregistrés. + +!!! note "Lignes spéciales" + - La première ligne (ligne 0) est le **Flexible Crystal** (fond cyan), utilisé pour tracer des raies de diffraction arbitraires. + - Les lignes supérieures (fond rose, par ex. `NaCl EOS` et `Pt EOS`) sont réservées comme matériaux étalons pour les calculs d'équation d'état (EOS). + +Les réglages plus détaillés du cristal se font en cochant la case `Paramètre de cristal (C)` au bas de la boîte (voir [Paramètres du cristal](3-crystal-parameter.md)). `Tout cocher/décocher` coche ou décoche l'ensemble de la liste des cristaux en une seule fois. diff --git a/docs/src/fr/2-pattern-profiles.md b/docs/src/fr/2-pattern-profiles.md new file mode 100644 index 0000000..0e3908d --- /dev/null +++ b/docs/src/fr/2-pattern-profiles.md @@ -0,0 +1,95 @@ + +# Profils de diffraction + +Cette page décrit les « données de profil » elles-mêmes (le jeu de données mesuré) que gère PDIndexer, ainsi que leur chargement, leur affichage et leur exportation. Les traitements appliqués après le chargement — lissage, soustraction du fond continu, etc. — se font dans la fenêtre [Paramètres du profil](4-profile-parameter.md). Pour la liste complète des extensions de fichier prises en charge, voir [Formats de fichier](appendix/file-formats.md). + +![Fenêtre principale de PDIndexer avec un profil au centre et les listes de profils et de cristaux à gauche.](../assets/cap-fr-auto/FormMain.png) + +## Qu'est-ce qu'un profil + +Un profil est un jeu de données unidimensionnel « axe horizontal vs intensité » obtenu à partir d'une mesure de diffraction de poudre. L'axe horizontal est exprimé de l'une des manières suivantes, selon la géométrie de mesure : + +- \( 2\theta \) (angle de diffraction) pour la diffraction à dispersion angulaire (diffraction de rayons X ordinaire) +- L'énergie pour les mesures à dispersion d'énergie (rayons X blancs, détection SSD) +- Le temps de vol pour la méthode neutrons à temps de vol (TOF) +- Dans tous les cas, les données peuvent aussi être traitées en interne après conversion en distance interréticulaire \( d \) ou en vecteur de diffusion \( q \) + +L'axe vertical est l'intensité de diffraction, qui peut être affichée en coups bruts (`Raw Counts`) ou en coups par pas (`Count per Step (CPS)`), sur une échelle linéaire ou logarithmique (voir `Vertical Axis` (Axe vertical) sur la page [Fenêtre principale](1-main-window.md)). + +## Formats d'entrée pris en charge + +`File ▸ Read profile(s)` (Fichier ▸ Lire le(s) profil(s)) charge le format propre à PDIndexer ainsi que les sorties d'autres programmes et des formats texte génériques. + +| Extension | Contenu | +| --- | --- | +| `pdi` / `pdi2` | Format de profil natif de PDIndexer (inclut les réglages d'axe et les informations de traitement) | +| `csv` | Sortie WinPIP (séparée par des virgules) | +| `chi` | Sortie Fit2D | +| `tsv` | Texte séparé par des tabulations | +| `ras` | Format Rigaku (RAS) | +| `nxs` | Format NeXus | +| `npd` / `xbm` / `rpt` (`rpf`) | Données brutes SSD (détecteur à semi-conducteur) | +| Autre texte | Tout texte à deux colonnes angle (ou valeur d)–intensité est généralement lisible | + +!!! note "Lecture de texte générique" + Les fichiers stockés sous forme de texte angle–intensité peuvent généralement être lus même s'ils ne correspondent à aucun des formats standard ci-dessus. Si le type d'axe horizontal ou la longueur d'onde/énergie ne peut pas être déterminé, indiquez-les dans la boîte de dialogue `Data Converter` (Convertisseur de données) décrite ci-dessous. + +La spécification détaillée de chaque format est rassemblée dans [Formats de fichier](appendix/file-formats.md). + +## Comment charger + +Les profils peuvent être chargés de plusieurs façons. + +- **Menu** — `File ▸ Read profile(s)` (Fichier ▸ Lire le(s) profil(s)). Plusieurs fichiers peuvent être sélectionnés à la fois. +- **Glisser-déposer** — Déposez des fichiers depuis l'Explorateur sur la fenêtre principale. +- **Surveiller le presse-papiers** — Lorsque `Option ▸ Watch Clipboard` (Options ▸ Surveiller le presse-papiers) est activé, les profils/cristaux copiés depuis d'autres applications (par ex. IPAnalyzer ou CSManager) sont importés automatiquement. +- **Surveiller le fichier** — Lorsque `Option ▸ Watch File` (Options ▸ Surveiller le fichier) est activé et qu'un dossier est choisi avec `Set Directory to the watch` (Définir le répertoire à surveiller), les nouveaux fichiers de profil `pdi` créés dans ce dossier sont lus automatiquement. Ceci est pratique pour l'affichage en temps réel lors d'une mesure en continu. + +!!! tip "Aligner automatiquement l'axe horizontal" + Cocher `After reading profile, change horizontal axis` (Après lecture du profil, changer l'axe horizontal) fait basculer l'affichage de l'axe horizontal pour correspondre au profil nouvellement chargé immédiatement après sa lecture. + +## Mode Profil unique et mode Profils multiples + +Changez de mode d'affichage avec `Single/Multi Profile` (Profil unique/multiple) sur le côté droit de la fenêtre principale. + +- **`Single Profile` (Profil unique)** — Le chargement d'un nouveau profil remplace les données précédentes ; un seul profil est affiché à la fois. +- **`Multi Profiles` (Profils multiples)** — Les profils chargés sont superposés. Utilisez `Increasing intensity by a profile` (Décalage d'intensité par profil) pour décaler légèrement l'intensité de chaque profil afin de mieux distinguer les multiples courbes. L'activation de `Change automatically color` (Changer la couleur automatiquement) attribue automatiquement une couleur de tracé à chaque profil. + +## Liste de contrôle des profils + +La liste `Profile` (Profil) sur le côté gauche de la fenêtre principale affiche tous les profils chargés. + +- Seuls les profils cochés sont tracés dans le visualiseur central. Utilisez `Check/Uncheck all` (Tout cocher/décocher) pour les basculer tous en une fois. +- Cliquez sur la colonne `Color` (Couleur) pour changer la couleur de tracé de chaque profil. +- Réorganisez les entrées de la liste pour ajuster l'ordre de tracé de la superposition. +- La liste est désactivée en mode Profil unique et affiche plusieurs profils en mode Profils multiples. + +Les réglages de profil plus détaillés (nom, style de ligne, lissage, soustraction du fond continu, correction d'axe, opérations sur les profils, etc.) se font dans la fenêtre [Paramètres du profil](4-profile-parameter.md), ouverte en cochant la case `Profile Parameter` (Paramètre de profil) sous la liste. + +## Boîte de dialogue Data Converter + +Lorsque vous chargez un fichier texte générique dont le type d'axe horizontal ne peut pas être déterminé, ou des données brutes SSD (à dispersion d'énergie), la boîte de dialogue `Data Converter` (Convertisseur de données) s'ouvre pour vous permettre de spécifier l'axe horizontal des données lues et ses paramètres associés. + +![Boîte de dialogue Convertisseur de données avec les réglages d'axe horizontal, le temps d'exposition et les options EDX.](../assets/cap-fr-auto/FormDataConverter.png) + +La boîte de dialogue règle les éléments suivants. + +| Élément | Contenu | +| --- | --- | +| Réglage de l'axe horizontal | Spécifiez le type d'axe horizontal des données (longueur d'onde/énergie des rayons X, 2θ, longueur/angle TOF neutrons, etc.) et les paramètres de source correspondants. | +| `Exposure time (per step)` (Temps d'exposition (par pas)) | Temps d'exposition (de mesure) par pas de données, en secondes. Il sert à la conversion CPS ; les valeurs ≤ 0 sont traitées comme 1. | +| `Deconvolution` (Déconvolution) | La suppression de Kα2 a été déplacée vers le formulaire [Paramètres du profil](4-profile-parameter.md). Pour la supprimer, sélectionnez Kα1 comme source de rayons X. | +| `Low energy cutoff` (Coupure basse énergie) sous `For SSD data` (Pour les données SSD) | Élimine le côté basse énergie du spectre EDX en dessous du seuil (eV) à droite. | + +Lorsque le type d'axe horizontal est à dispersion d'énergie (rayons X blancs, EDX), saisissez les coefficients d'étalonnage en énergie de `E = a₀ + a₁ n + a₂ n²` (E : énergie en eV, n : numéro de canal) pour convertir les numéros de canal en énergie. Cliquez sur `OK` pour appliquer les réglages et convertir les données, ou sur `Cancel` (Annuler) pour interrompre l'importation. + +## Exporter les profils + +- **`File ▸ Save profile(s)` (Fichier ▸ Enregistrer le(s) profil(s))** — Enregistre tous les profils chargés au format natif `pdi2` de PDIndexer. Les réglages d'axe et les informations de traitement sont préservés. +- **`File ▸ Export the selected profile(s)` (Fichier ▸ Exporter le(s) profil(s) sélectionné(s))** — Exporte le(s) profil(s) sélectionné(s) dans l'un des formats suivants : + - `as CSV (comma separated values) file` (au format CSV (valeurs séparées par des virgules)) — séparé par des virgules (angle, intensité) + - `as TSV (tab separated values) file` (au format TSV (valeurs séparées par des tabulations)) — séparé par des tabulations + - `as GSAS file` (au format GSAS) — format de données GSAS (Rietveld) + +!!! note "Enregistrer la figure" + Pour enregistrer la figure rendue plutôt que les données de profil, utilisez `File ▸ Copy to Clipboard` (Fichier ▸ Copier dans le presse-papiers) ou `File ▸ Save as Metafile` (Fichier ▸ Enregistrer comme métafichier) (EMF). EMF est un format vectoriel qui peut être importé dans PowerPoint et Word. diff --git a/docs/src/fr/3-crystal-parameter.md b/docs/src/fr/3-crystal-parameter.md new file mode 100644 index 0000000..9f4c943 --- /dev/null +++ b/docs/src/fr/3-crystal-parameter.md @@ -0,0 +1,223 @@ + +# Paramètres du cristal + +Cliquer sur l'icône `Paramètres du cristal` dans la barre d'outils de la fenêtre principale ouvre la sous-fenêtre représentée ci-dessous. Vous y choisissez les cristaux dont les pics de diffraction doivent être affichés ainsi que la façon dont ces pics sont tracés. Une base de données de cristaux permettant de rechercher et d'importer des structures est intégrée dans la partie inférieure de la fenêtre. + +![La fenêtre Paramètres du cristal](../assets/cap-fr-auto/FormCrystal.png) + +La fenêtre se divise en quatre zones principales. + +| Zone | Rôle | +| --- | --- | +| `Options des pics de diffraction` | Façon dont les raies de diffraction sont affichées | +| `Liste des cristaux` | Une liste de cristaux à cocher partagée avec la fenêtre principale | +| `Informations sur le cristal` | Paramètres détaillés du cristal sélectionné (par onglets) | +| `Base de données des cristaux` | Recherche et import basés sur AMCSD | + +--- + +## Options des pics de diffraction + +Configure l'affichage des raies de diffraction. + +### Afficher les pics sur les profils + +Indique si les raies de diffraction sont tracées en superposition aux données de profil. + +### Calculer le rapport d'intensité {#calculate-intensity-ratio} + +Indique si les intensités de diffraction (leurs rapports) sont calculées à partir des données structurales. + +!!! note + Si les positions atomiques n'ont pas été saisies, les intensités ne sont pas calculées quel que soit l'état de la case à cocher. Voir l'[onglet Infos atome](#atom-info-tab) pour la saisie des données atomiques. + +### Intensité ajustable + +Indique si toutes les raies de diffraction peuvent être mises à l'échelle globalement sans modifier leurs rapports d'intensité relative. + +### Afficher les pics sous le profil + +Indique si les pics de diffraction sont tracés sous le profil. + +#### Hauteur des pics + +Définit la hauteur, en pixels (`pixel`), des pics tracés sous le profil. + +### Fusionner les pics adjacents + +Indique s'il faut fusionner les intensités des pics qui, bien que cristallographiquement non équivalents, présentent des valeurs de 2θ presque identiques ou exactement identiques. + +Par exemple, dans le système cubique, les plans (333) et (115) sont non équivalents mais possèdent exactement la même distance interréticulaire (valeur d), de sorte qu'ils se recouvrent à l'observation. Cocher cette case permet d'afficher leur intensité combinée. + +| Élément | Description | +| --- | --- | +| `Seuil d'angle` | Distance maximale entre des pics pour qu'ils soient fusionnés, donnée en degrés (`°`). | +| `Seuil d'énergie` | Pour les données à dispersion d'énergie, la plage de fusion donnée en énergie (`eV`). | + +!!! tip + L'ancien manuel exprimait le seuil en ångströms, mais la version actuelle le spécifie en degrés (`°`) ou en énergie (`eV`) selon le type d'axe horizontal. + +### Masquer les pics en dessous de + +Indique s'il faut supprimer les pics trop faibles par rapport à la réflexion la plus intense. Le seuil est donné sous forme de rapport relatif à la raie la plus intense (`rel.%`). + +### Afficher les indices des pics + +Indique pour quels cristaux les indices des raies de diffraction (indices de Miller) sont étiquetés. + +| Option | Cible | +| --- | --- | +| `tous les cristaux cochés` | Chaque cristal coché | +| `cristal sélectionné uniquement` | Uniquement le cristal actuellement sélectionné dans la liste | + +--- + +## Liste des cristaux + +![La liste des cristaux](../assets/cap-fr-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.png) + +Affiche les mêmes informations que la liste de profils à cocher de la fenêtre principale. Les cristaux cochés ont leurs raies de diffraction tracées dans la fenêtre principale. Chaque ligne affiche une case à cocher (`Cocher`), une couleur de tracé (`Couleur du pic`) et le nom du cristal (`Cristal`). + +### Boutons fléchés Haut/Bas (↑ / ↓) + +Modifient l'ordre des cristaux. + +!!! note + Les lignes 1 à 6 sont réservées à l'équation d'état (EOS) et ne peuvent pas être réordonnées. Voir [Équation d'état](5-equation-of-states.md) pour plus de détails. + +### Ajouter + +Ajoute le cristal configuré dans la zone Informations sur le cristal à droite (décrite ci-dessous) à la liste en tant que nouvelle entrée. + +### Remplacer + +Remplace le cristal actuellement sélectionné par celui configuré dans la zone Informations sur le cristal à droite. + +### Supprimer + +Retire de la liste le cristal actuellement sélectionné. + +### Tout supprimer + +Retire tous les cristaux de la liste. + +--- + +## Informations sur le cristal {#crystal-information} + +![Le contrôle Informations sur le cristal](../assets/cap-fr-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageBasicInfo.png) + +Modifie et affiche les informations détaillées du cristal sélectionné réparties sur plusieurs onglets. Les principaux onglets sont : + +| Onglet | Contenu | +| --- | --- | +| `Infos de base` | Paramètres de maille, système cristallin, groupe d'espace et autres informations de base | +| `Infos atome` | Types d'atomes, occupations, coordonnées et facteurs de température | +| `Réf.` | Informations de référence sur l'article source, les auteurs, etc. | +| `EOS` | Réglages de l'équation d'état pour la compression et la dilatation thermique | + +### Onglet Infos de base + +Définit les informations de base telles que les paramètres de maille (a, b, c, α, β, γ), le système cristallin et le groupe d'espace. Choisir un groupe d'espace contraint automatiquement les paramètres de maille modifiables et les degrés de liberté des coordonnées atomiques. + +!!! tip + Un clic droit sur un champ de paramètre de maille affiche un menu qui rétablit les paramètres de maille à leurs valeurs au démarrage de l'application (ou au moment où la structure a été importée depuis la base de données). C'est pratique lorsque vous souhaitez revenir aux valeurs de référence d'origine après les avoir modifiées par affinement. + +### Onglet Infos atome {#atom-info-tab} + +![L'onglet Infos atome](../assets/cap-fr-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageAtom.png) + +Définit pour chaque atome l'élément, l'occupation, les coordonnées fractionnaires et les facteurs de température isotropes/anisotropes. Lorsque les positions atomiques sont saisies ici, les intensités de diffraction peuvent être calculées via [Calculer le rapport d'intensité](#calculate-intensity-ratio). + +### Onglet Réf. + +![L'onglet Réf.](../assets/cap-fr-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageReference.png) + +Conserve les informations de référence telles que le titre de l'article, le nom de la revue et les auteurs qui sont à l'origine de la structure cristalline. Les structures importées depuis la base de données de cristaux ont ces informations renseignées automatiquement. + +### Onglet EOS + +![L'onglet EOS](../assets/cap-fr-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageEOS.png) + +Définit l'équation d'état (EOS) propre à chaque cristal, qui régit la façon dont les paramètres de maille varient avec la pression et la température. Les principaux champs de saisie sont : + +| Champ | Description | +| --- | --- | +| `Use EOS` | Active le calcul de pression par EOS pour ce cristal. | +| `T0` / `Temperature` | Température de référence / mesurée. | +| `V0` | Volume de la maille élémentaire de référence. | +| `K0`, `K'0` | Module d'incompressibilité isotherme et sa dérivée par rapport à la pression. | +| Forme isotherme | `BM3` (Birch-Murnaghan du troisième ordre, par défaut) / `BM4` / `Vinet` / `AP2` / `Keane`. | +| Pression thermique | `Mie-Grüneisen` (par défaut ; paramètres \( \gamma_0, \theta_0, q \)) / `T-dependence K0&V0`. | + +Voir [Équation d'état](5-equation-of-states.md) pour les formules et les définitions des symboles. + +--- + +## Base de données des cristaux + +![La base de données des cristaux](../assets/cap-fr-auto/FormCrystal.splitContainer1.groupBox4.crystalDatabaseControl.png) + +Fournit des fonctions de recherche et d'import pour plus de 20 000 structures cristallines. Cette base de données repose sur l'American Mineralogist Crystal Structure Database (AMCSD). + +!!! warning "Citation" + Lorsque vous utilisez ces données cristallines, veuillez lire attentivement et veillez à citer la référence suivante. + + > Downs, R.T. and Hall-Wallace, M. (2003) The American Mineralogist Crystal Structure Database. *American Mineralogist* **88**, 247-250. + +### Tableau + +Liste les cristaux contenus dans la base de données. Si des conditions de recherche sont saisies, seuls les cristaux qui y correspondent sont affichés. + +Sélectionner un cristal quelconque dans le tableau transfère ses informations vers [Informations sur le cristal](#crystal-information). Pour l'ajouter à la liste des cristaux, appuyez sur le bouton `Ajouter` ou `Remplacer` dans la zone Liste des cristaux. + +### Options de recherche + +![Options de recherche](../assets/cap-fr-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.png) + +Saisissez les conditions de recherche. Après les avoir saisies, appuyez sur le bouton `Rechercher` ou sur la touche Entrée. Chaque condition peut être activée ou désactivée à l'aide de sa case à cocher. + +#### Nom + +Saisissez le nom du cristal. + +#### Éléments + +![Recherche par élément et paramètres de maille](../assets/cap-fr-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxCellParameter.png) + +Appuyer sur le bouton `Tableau périodique` ouvre une fenêtre distincte où vous choisissez les éléments à rechercher. Chaque bouton d'élément bascule son état à chaque pression. + +Les boutons en haut de la fenêtre changent l'état de tous les éléments à la fois. + +| Bouton | Signification | +| --- | --- | +| `may or not include` | L'élément peut être présent ou non (efface toutes les contraintes d'éléments). | +| `must include` | Doit être inclus (seuls les cristaux contenant tous les éléments spécifiés sont conservés). | +| `must exclude` | Doit être exclu (les cristaux contenant l'un quelconque des éléments spécifiés sont retirés). | + +!!! tip + Cocher `Ignorer le facteur de diffusion` permet de rechercher sans tenir compte des facteurs de diffusion. + +#### Référence + +Saisissez le titre de l'article, le nom de la revue ou le nom de l'auteur. + +#### Système cristallin + +Recherche en spécifiant le système cristallin. + +#### Paramètres de maille + +Saisissez les paramètres de maille et la tolérance admise. + +#### Distance interréticulaire (valeur d) + +![Recherche par distance interréticulaire (valeur d)](../assets/cap-fr-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDspacing.png) + +Saisissez la distance interréticulaire (valeur d) d'une réflexion intense et la tolérance admise. + +#### Densité + +![Recherche par densité](../assets/cap-fr-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDensity.png) + +Saisissez la densité et la tolérance admise. diff --git a/docs/src/fr/4-profile-parameter.md b/docs/src/fr/4-profile-parameter.md new file mode 100644 index 0000000..9ac2840 --- /dev/null +++ b/docs/src/fr/4-profile-parameter.md @@ -0,0 +1,167 @@ + +# Paramètres du profil + +Cliquer sur l'icône `Profile parameter` (Paramètres du profil) dans la fenêtre principale ouvre cette sous-fenêtre. Vous y effectuez les réglages détaillés des profils chargés et appliquez divers traitements numériques. + +![Vue d'ensemble de la fenêtre Paramètres du profil](../assets/cap-fr-auto/FormProfileSetting.png) + +La partie gauche de la fenêtre contient la [liste de contrôle des profils](#profile), et la partie droite est divisée en trois pages à onglets — [Traitement du profil](#profile-processing), [Réglage des axes](#axis-setting) et [Opérateur de profil](#profile-operator). Chaque étape de traitement peut être activée/désactivée par une case à cocher et est appliquée de haut en bas dans l'ordre. + +!!! note + Les réglages effectués dans cette fenêtre sont répercutés en temps réel sur les profils de la [fenêtre principale](1-main-window.md). Pour les réglages côté cristal, tels que l'unité de l'axe horizontal et les indices des raies de diffraction, voir [Crystal Parameter](3-crystal-parameter.md). + +--- + +## Liste de contrôle des profils {#profile} + +La liste située à gauche de la fenêtre affiche les mêmes informations que la liste de contrôle des profils de la fenêtre principale. Sélectionner un profil dans la liste en fait la cible des traitements et des réglages de la partie droite de la fenêtre. + +| Élément | Description | +| --- | --- | +| `↑` `↓` (boutons flèches haut/bas) | Modifient l'ordre des profils dans la liste. | +| `Delete` | Supprime le profil sélectionné. | +| `Delete all` | Supprime tous les profils. | + +Dans la zone `Basic property` sous la liste, vous modifiez les attributs de base du profil sélectionné. + +| Élément | Description | +| --- | --- | +| `Line Color` | Cliquez pour changer la couleur de tracé du profil sélectionné. | +| `Line Width` | Définit l'épaisseur de trait du profil (`pt`). | +| `Profile Name` | Définit le nom du profil. | +| `Comment` | Un champ de commentaire libre. | + +--- + +## Traitement du profil {#profile-processing} + +Dans l'onglet `Profile processing`, vous appliquez divers traitements numériques au profil sélectionné. Les étapes 1 à 7 peuvent chacune être activées indépendamment par une case à cocher, et celles qui sont activées sont appliquées dans l'ordre numérique. + +### 1. Décalage 2θ {#two-theta-offset} + +![Panneau de décalage 2θ](../assets/cap-fr-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelTwoThetaOffset.png) + +`1. 2θ offeset (for angle-dispersive diffractmetry)` corrige l'angle des données à dispersion angulaire. L'expression de correction est une fonction quadratique de \( \tan\theta \). + +$$ \Delta(2\theta) = a_0 + a_1 \tan\theta + a_2 \tan^2\theta $$ + +Si le profil contient un étalon interne (un échantillon dont les paramètres de maille sont connus), appuyez sur le bouton `Calibration using an internal standard` et suivez les messages ; les coefficients de la fonction quadratique sont alors déterminés automatiquement. Dans la boîte de dialogue de calibration, les positions de pic observées sont mises en correspondance avec les positions de pic théoriques de l'étalon, et les coefficients sont ajustés. + +![Boîte de dialogue de calibration 2θ](../assets/cap-fr-auto/FormTwoThetaCalibration.png) + +Le bouton `Reset` réinitialise les coefficients de décalage que vous avez définis. + +!!! tip + Les étalons internes sont généralement des matériaux dont les paramètres de maille sont déterminés avec précision, tels que Si ou LaB₆. Après calibration, les valeurs 2θ corrigées sont utilisées directement dans toutes les analyses ultérieures. + +### 2. Masquage et interpolation {#mask} + +![Panneau de masquage et d'interpolation](../assets/cap-fr-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelMaskingMode.png) + +`2. Mask and Interpolation` masque une plage angulaire (ou une plage d'énergie) spécifiée et interpole le profil à l'aide des intensités situées en dehors de la plage masquée. + +| Élément | Description | +| --- | --- | +| `Set Masking range` | Spécifie la plage de l'axe horizontal à masquer. | +| `Point No.` | Spécifie le nombre de points d'extrémité (de chaque côté) utilisés pour l'interpolation. | +| `Polynomial order` | Spécifie le degré du polynôme utilisé pour l'interpolation. | +| `Save Masking Ranges` / `Read Masking Ranges` | Enregistrent les plages de masquage configurées dans un fichier, ou les relisent. | +| `Delete` / `Delete all` | Suppriment une plage de masquage individuelle, ou toutes. | + +### 3. Lissage {#smoothing} + +![Panneau de lissage](../assets/cap-fr-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelSmoothing.png) + +`3. Smoothing` applique un lissage au profil sélectionné. L'algorithme de lissage est la méthode `Savitzky-Golay`. + +Dans cette méthode, pour chaque position \(x\) considérée, un ajustement par moindres carrés avec un polynôme de degré `Order` est effectué sur les données comprises dans \(\pm\) `Point No.` de ce point, et la valeur de la fonction résultante \(F(x)\) est adoptée comme nouvelle intensité à cette position \(x\). + +!!! note + Lorsque `Order` \(= 1\), le lissage de Savitzky–Golay équivaut à une simple moyenne mobile. Augmenter `Order` préserve mieux la forme des pics, tandis qu'augmenter `Point No.` renforce le lissage. + +### 4. Filtre passe-bande {#bandpass} + +![Panneau de filtre passe-bande](../assets/cap-fr-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBandPassFilter.png) + +`4. Bandpass filter` utilise une transformée de Fourier (FFT) pour couper les composantes au-dessus ou en dessous de fréquences spécifiées. + +| Élément | Description | +| --- | --- | +| `Cut high-freq. over` | Supprime les composantes dont la fréquence est supérieure à la valeur spécifiée (réduit le bruit haute fréquence). | +| `Cut low-freq. under` | Supprime les composantes dont la fréquence est inférieure à la valeur spécifiée (élimine un fond continu à variation lente). | + +### 5. Supprimer Kα2 {#remove-ka2} + +`5. Remove Kα2 (if Kα1 is used as X-ray source)` : si le profil sélectionné a été mesuré avec des rayons X dans lesquels Kα1 et Kα2 ne sont pas séparés, et qu'il a été chargé en spécifiant Kα1, cocher cette option supprime l'intensité de diffraction provenant de Kα2. + +!!! warning + Ce traitement n'est efficace que lorsque Kα1 est sélectionné comme source de rayons X. Vérifiez et réglez l'unité de l'axe horizontal et le type de rayonnement dans l'onglet [Réglage des axes](#axis-setting). + +### 6. Fond continu {#background} + +![Panneau de soustraction du fond continu](../assets/cap-fr-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBackgroundSubtraction.png) + +`6. Background` soustrait le fond continu du profil. Il existe deux méthodes. + +#### B-Spline curve + +Appuyer sur `Auto Detect` calcule et soustrait automatiquement le fond continu. Avec `Point No.`, vous définissez le nombre maximal de points de contrôle du fond continu à rechercher automatiquement. + +Vous pouvez aussi modifier les points de contrôle manuellement. Faites glisser à la souris les points de contrôle ronds tracés dans la fenêtre principale pour créer une courbe appropriée. + +#### Reference + +Vous pouvez spécifier un autre profil comme fond continu du profil sélectionné. Cocher `Show background profile` affiche le profil utilisé comme fond continu. + +!!! note + La soustraction du fond continu (étape 6) est exclue de l'application groupée effectuée par le bouton `Apply for all profiles` décrit ci-dessous. + +### 7. Normaliser l'intensité {#normalize} + +![Panneau de normalisation de l'intensité](../assets/cap-fr-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelNormarizeIntensity.png) + +`7. Normarize intensity` normalise le profil de sorte que la valeur `Average` (moyenne) ou `Maximum` sur une plage de l'axe horizontal spécifiée devienne une intensité spécifiée. + +| Élément | Description | +| --- | --- | +| `Average` / `Maximum` | Choisit si la moyenne ou le maximum dans la plage est utilisé comme référence. | +| `intensity between` | Spécifie la plage cible de l'axe horizontal. | +| `to` | Spécifie la valeur d'intensité cible après normalisation. | + +### Bouton Apply for all profiles {#apply-all} + +Le bouton `Apply for all profiles (without background setting)` applique les réglages des étapes 1 à 7, **à l'exception de 6. Background**, à tous les profils en une seule fois. + +--- + +## Réglage des axes {#axis-setting} + +Dans l'onglet `Axis setting`, vous modifiez l'unité de l'axe horizontal, le type de rayonnement (faisceau incident) et l'énergie du faisceau incident du profil sélectionné. + +| Élément | Description | +| --- | --- | +| `Horizontal axis setting` | Change l'unité actuelle de l'axe horizontal (`horizontal unit`). Avec `Shift`, vous pouvez aussi décaler l'ensemble de l'axe horizontal. | +| `Exposure Time` | Définit le temps d'exposition (`sec.`) utilisé en mode CPS (`(for CPS mode)`). | +| `Vertical axis setting` | Réglages relatifs à l'axe vertical. | + +!!! note + Le réglage des axes effectué ici modifie les informations physiques que le profil lui-même contient (unité, type de rayonnement, énergie). Contrairement à la transformation d'axe purement visuelle de la fenêtre principale, il affecte la façon dont les données elles-mêmes sont interprétées. Comme le type de rayonnement et l'énergie influencent directement le calcul des positions des raies de diffraction, réglez les valeurs correctes. + +--- + +## Opérateur de profil {#profile-operator} + +Dans l'onglet `Profile Operator`, vous effectuez le moyennage de plusieurs profils et des opérations arithmétiques entre profils. + +Après avoir spécifié les profils cibles du calcul et l'opération que vous souhaitez effectuer, appuyez sur le bouton `Calculate` ; le résultat est ajouté comme nouveau profil. + +| Mode | Description | +| --- | --- | +| `Average` | Moyenne plusieurs profils. | +| `Profile and value` | Opère entre un profil et une valeur scalaire. | +| `Two profiles` | Effectue une opération arithmétique (telle que l'addition) entre deux profils. | + +Avec `Output name of the profile`, vous pouvez spécifier le nom du profil généré (la valeur par défaut est `Result #01`). + +!!! tip + Cela peut servir, par exemple, à moyenner plusieurs mesures pour améliorer le rapport S/N, ou à prendre la différence de deux profils pour en extraire la variation. diff --git a/docs/src/fr/5-equation-of-states.md b/docs/src/fr/5-equation-of-states.md new file mode 100644 index 0000000..faebc7e --- /dev/null +++ b/docs/src/fr/5-equation-of-states.md @@ -0,0 +1,690 @@ + +# Équations d'état + +En cliquant sur l'icône `Equation of States` dans la barre d'outils de la fenêtre principale, on ouvre la fenêtre illustrée ci-dessous. Cet outil calcule la pression à partir de l'équation d'état (EOS) d'un matériau étalon. + +![Fenêtre Équations d'état complète](../assets/cap-fr-auto/FormEOS.png) + +Dans les expériences à haute pression, un matériau étalon (marqueur de pression) est chargé avec l'échantillon pour servir de référence de pression. La pression est alors déduite du paramètre de maille (volume) mesuré du marqueur et de son équation d'état connue. Cet outil effectue ce calcul. + +## Mode d'emploi + +1. Utilisez les cases à cocher en haut de la fenêtre pour sélectionner le ou les matériaux étalons dont vous voulez déterminer la pression. +2. Pour chaque matériau sélectionné, le résultat calculé (la pression) s'affiche dans la partie inférieure de la fenêtre. +3. Vous pouvez calculer la pression en saisissant directement les paramètres de maille (`a`, `a0`) ou le volume (`V`, `V0`). +4. Lorsque vous faites glisser une raie de diffraction dans la fenêtre principale, sa valeur est immédiatement répercutée dans le calcul de l'EOS. + +!!! note "Relation avec la liste des cristaux" + Les matériaux étalons correspondent aux cristaux affichés en lignes roses dans la liste des cristaux. Environ 10 matériaux sont fournis par défaut : or (Au), platine (Pt), NaCl-B1, NaCl-B2, périclase (MgO), corindon (Al2O3), argon (Ar), rhénium (Re), molybdène (Mo), plomb (Pb), et d'autres. + +## Matériaux étalons pris en charge + +Les matériaux étalons sélectionnables à l'aide des cases à cocher en haut de la fenêtre sont énumérés ci-dessous. Chaque matériau propose plusieurs équations d'état de différents chercheurs (références), et les résultats de chaque entrée sélectionnée sont affichés individuellement. + +| Matériau étalon | Description | +| --- | --- | +| `Au (Gold)` | Or | +| `Pt (Platinum)` | Platine | +| `NaCl (B1)` | Chlorure de sodium (structure B1, type sel gemme) | +| `NaCl (B2)` | Chlorure de sodium (structure B2, type CsCl) | +| `MgO (Periclase)` | Oxyde de magnésium (périclase) | +| `Al2O3 (Corundum)` | Oxyde d'aluminium (corindon) | +| `Ar` | Argon | +| `Re` | Rhénium | +| `Mo` | Molybdène | +| `Pb` | Plomb | +| `hBN` | Nitrure de bore hexagonal | + +## Paramètres d'entrée + +Le `groupBox` de chaque matériau permet de saisir ou de lire les valeurs suivantes. + +| Élément | Description | +| --- | --- | +| `a` / `V` | Paramètre de maille ou volume mesuré. Mis à jour automatiquement lorsque vous faites glisser une raie de diffraction dans la fenêtre principale. | +| `a0` / `V0` | Paramètre de maille ou volume aux conditions ambiantes (de référence). | +| `Temperature` | Température de l'échantillon. Utilisée par les équations d'état qui incluent la pression thermique (EOS à haute température). | +| `T0` | Température de référence. Utilisée conjointement avec `Temperature` pour appliquer la correction de pression thermique. | + +!!! tip "Équations d'état dépendant de la température" + Certaines références prennent en charge des équations d'état à haute température incluant la pression thermique. En saisissant `Temperature` et `T0` correspondant à vos conditions expérimentales, vous obtenez une pression incluant la correction de température. Les formulations basées sur le modèle de Mie-Grüneisen(-Debye), telles que les formes Vinet/BM de `Sakai+(11)`, entrent dans cette catégorie. + +## Références par matériau + +Le `groupBox` de chaque matériau répertorie plusieurs équations d'état issues de différentes références, et la pression calculée par chaque formule est affichée simultanément. Vous pouvez les comparer et choisir la référence la mieux adaptée à votre étude ou à vos conditions de mesure. Des exemples représentatifs sont présentés ci-dessous. + +### Or + +![Liste des références d'équation d'état pour l'or](../assets/cap-fr-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxGold.png) + +Pour l'or (`Au (Gold)`), des équations d'état telles que `Yokoo (09)`, `Matsui (09)`, `Holmes (89)`, `Jamieson (82)` et `Fratanduono (21)` sont disponibles. + +### NaCl (structure B1) + +![Liste des références d'équation d'état pour NaCl-B1](../assets/cap-fr-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxNaClB1.png) + +Pour `NaCl (B1)`, des équations d'état telles que `Brown (99)`, `Sakai+` et `Matsui (12)` sont disponibles. + +### Périclase (MgO) + +![Liste des références d'équation d'état pour la périclase MgO](../assets/cap-fr-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxPericlase.png) + +Pour `MgO (Periclase)`, des équations d'état telles que `Tange (09) BM`, `Tange (09) Vinet`, `Aizawa (06)`, `Dewaele (00)` et `Jackson (98)` sont disponibles. + +!!! note "Autres matériaux" + Le platine (`Pt (Platinum)` : `Fratanduono (21)`, `Holmes (89)`, etc.), `NaCl (B2)` (`Sakai (02)`, `Ueda+(08)`, etc.), le corindon (`Al2O3 (Corundum)` : `Sata (02)`, etc.), `Ar` (`Dubrovinsky (98)`, `Ross et al. (86)`, `Jephcoat (98)`, etc.), `Re` (`Zha et al. (04)`, etc.), `Mo` (`Zhao+(00)`, `Huang+(16) MGD`, etc.) et `Pb` (`Strässle+(14)`, etc.) offrent de la même manière le choix entre plusieurs références. + +## Théorie des équations d'état + +L'équation d'état \( P = P(V, T) \) exprime la relation entre la pression, le volume et la température d'une substance ; le rôle de cet outil est d'obtenir la pression \( P \) à partir du volume mesuré \( V \). La pression est calculée comme la somme d'un **terme de compression isotherme** \( P_\text{st}(V) \) à la température de référence et d'un **terme de pression thermique** \( \Delta P_\text{th} \) dû à la différence de température. + +$$P(V, T) = P_\text{st}(V) + \Delta P_\text{th}(V, T)$$ + +Les formules générales ci-dessous constituent le cadre commun que ce formulaire utilise pour calculer la pression de chaque matériau étalon ; chaque source soit insère les paramètres publiés dans ce cadre, soit utilise une équation propre à la source (voir [Formules par source](#per-source) ci-dessous pour les détails). Pour l'onglet EOS par cristal du contrôle Crystal Information, voir [Paramètres du cristal](3-crystal-parameter.md). + +### Symboles + +| Symbole | Signification | +| --- | --- | +| \( V_0,\ V \) | volume de la maille élémentaire dans l'état de référence / mesuré | +| \( K_0 \) | module de compressibilité isotherme à la température et au volume de référence | +| \( K_0' \) | dérivée par rapport à la pression de \( K_0 \) | +| \( K_0'' \) | dérivée seconde par rapport à la pression de \( K_0 \) (utilisée dans BM4) | +| \( T_0,\ T \) | température de référence / mesurée | +| \( \gamma_0 \) | paramètre de Grüneisen au volume de référence | +| \( \theta_0 \) | température de Debye au volume de référence | +| \( q \) | dépendance en volume du paramètre de Grüneisen | +| \( n \) | nombre d'atomes par unité formulaire | +| \( R \) | constante des gaz | + +### Terme de compression isotherme \( P_\text{st}(V) \) + +Soit le taux de compression \( x = V_0/V \). + +**Birch-Murnaghan du troisième ordre (BM3, par défaut)** + +$$P_\text{st} = \tfrac{3}{2}K_0\left(x^{7/3} - x^{5/3}\right)\left[1 + \tfrac{3}{4}(K_0' - 4)\left(x^{2/3} - 1\right)\right]$$ + +**Vinet** : avec \( y = (V/V_0)^{1/3} \), + +$$P_\text{st} = 3K_0\,\frac{1-y}{y^2}\,\exp\!\left[\tfrac{3}{2}(K_0' - 1)(1 - y)\right]$$ + +L'équation de Birch-Murnaghan du quatrième ordre (**BM4**, ajoutant des termes d'ordre supérieur faisant intervenir \( K_0'' \)), ainsi que les équations **AP2** et **Keane**, sont également disponibles. + +### Terme de pression thermique \( \Delta P_\text{th}(V, T) \) + +**Modèle de Mie-Grüneisen-Debye (par défaut)** : avec le volume molaire \( V_m \) (référence \( V_{m0} \)), le paramètre de Grüneisen et la température de Debye sont + +$$\gamma = \gamma_0\left(\frac{V_m}{V_{m0}}\right)^{q},\qquad \theta = \theta_0\exp\!\left[\frac{\gamma_0 - \gamma}{q}\right]$$ + +et la pression thermique est + +$$\Delta P_\text{th} = \frac{\gamma}{V_m}\Bigl[E_\text{th}(T,\theta) - E_\text{th}(T_0,\theta)\Bigr]$$ + +où \( E_\text{th} \) est l'énergie interne de Debye + +$$E_\text{th}(T,\theta) = 9nRT\left(\frac{T}{\theta}\right)^3\int_0^{\theta/T}\frac{t^3}{e^t - 1}\,dt.$$ + +**Modèle T-dependence K0&V0** : le module de compressibilité et le volume de référence sont traités comme des fonctions de la température, avec \( K_{T0} = K_0 + (\partial K/\partial T)(T - T_0) \) et un volume de référence corrigé en température \( V_0(T) \) obtenu en intégrant le coefficient de dilatation thermique \( \alpha(T) = A\times10^{-5} + B\times10^{-9}\,T + C/T^2 \) ; ces grandeurs sont ensuite substituées dans les équations isothermes ci-dessus. + +Les valeurs de paramètres spécifiques ainsi que le contexte de l'EOS publiée de chaque matériau sont également résumés sur la page explicative de l'auteur. + +- [Notes sur les équations d'état (EOS)](https://yseto.net/misc/misc-4/misc-4-1) + +## Formules par source {#per-source} + +Pour chaque matériau étalon, la pression est calculée de l'une des trois manières suivantes selon la source : + +1. **Formule générale + paramètres publiés** : combiner les isothermes BM3 / BM4 / Vinet avec la pression thermique de Mie-Grüneisen-Debye, en y insérant les valeurs publiées de la source. +2. **Forme analytique propre à la source** : une formule spécifique à cette source (indiquée là où elle s'applique). +3. **Interpolation d'un tableau P-V-T publié** : non pas une équation analytique, mais une interpolation par spline cubique en deux étapes (selon la compression, puis selon la température) des données pression–volume–température tabulées de la source. + +Les sources que FormEOS affiche pour chaque matériau sont énumérées ci-dessous (les paramètres sont les valeurs publiées codées en dur dans l'implémentation ; K0 en GPa, température en K, rapport de volume V/V0). Pour les formes de BM3/BM4/Vinet/Mie-Grüneisen-Debye, voir la section précédente. + +### Or (Au) + +| Source | Modèle | Principaux paramètres | +| --- | --- | --- | +| Jamieson82 | spline d'un tableau P-V-T | compression x=1−V/V0, T=200–1500 K | +| Anderson89 | BM3 + terme thermique linéaire | K0=166.65, K0'=5.4823, ∂K/∂T=−0.0115 | +| Sim02 | BM3 + Mie-Grüneisen-Debye | K0=167, K0'=5.0; θ0=170, γ0=2.97, q=1.0, n=1 | +| Tsuchiya03 | spline d'un tableau P-V-T | T=300–2500 K | +| Yokoo09 | spline d'un tableau P-V-T | T=0–3000 K | +| Fratanduono21 | Vinet (isotherme) | K0=170.09, K0'=5.880 | + +Terme thermique de Anderson89 : $\Delta P_\text{th} = \left[0.00714 + (\partial K/\partial T)\ln(V_0/V)\right](T-300)$. + +### Platine (Pt) + +| Source | Modèle | Principaux paramètres | +| --- | --- | --- | +| Jamieson82 | spline d'un tableau P-V-T | T=200–1500 K | +| Holmes89 | Vinet (isotherme) + terme thermique linéaire | K0=266, K0'=5.81, αT=0.261 | +| Matsui09 | Vinet + Mie-Grüneisen-Debye + terme électronique Pel | K0=273, K0'=5.20; θ0=230, γ0=2.70, q=1.10 | +| Yokoo09 | spline d'un tableau P-V-T | T=0–3000 K | +| Fratanduono21 | Vinet (isotherme) | K0=259.7, K0'=5.839 | + +Terme thermique de Holmes89 : $\Delta P_\text{th} = \alpha_T K_0 (T-300)/10000$. La pression électronique $P_\text{el}$ de Matsui09 est un polynôme cubique en température (~0.04 GPa à la référence de 300 K). + +### Argon (Ar) + +| Source | Modèle | Principaux paramètres | +| --- | --- | --- | +| Ross86 | spline d'un tableau P-V (isotherme à 273 K) | volume molaire [cm³/mol] interpolé | +| Jephcoat98 | BM3 + Mie-Grüneisen-Debye | K0=3.03, K0'=7.24; θ0=93.3, γ0=0.5, T0=4 K | + +Jephcoat98 rend γ linéaire en volume : $\gamma = \gamma_0 + \gamma_1 (V/V_0)$ (γ1=2.20, θ fixé à θ0). + +### Oxyde de magnésium (MgO) + +| Source | Modèle | Principaux paramètres | +| --- | --- | --- | +| Jackson98 | BM3 + Mie-Grüneisen-Debye | K0=162.5, K0'=4.13; θ0=673, γ0=1.41, q=1.3, n=2 | +| Dewaele00 | BM3 + Mie-Grüneisen-Debye | K0=161, K0'=3.94; θ0=800, γ0=1.45, q=0.8, n=2 | +| Aizawa06 | BM3 + Mie-Grüneisen-Debye | K0=160, K0'=4.15; θ0=773, γ0=1.41, q=0.7, n=2 | +| Tange09 Vinet | Vinet + terme thermique de Tange | K0=160.63, K0'=4.367; θ0=761, γ0=1.442, a=0.138, b=5.4 | +| Tange09 BM | BM3 + terme thermique de Tange | K0=160.64, K0'=4.221; θ0=761, γ0=1.431, a=0.29, b=3.5 | + +Le terme thermique de Tange utilise une dépendance en volume $\gamma=\gamma_0\left[1+a\left((V/V_0)^{b}-1\right)\right]$ et approxime l'énergie interne de Debye par un polynôme en θ/T. + +### Chlorure de sodium NaCl (structure B2) + +| Source | Modèle | Principaux paramètres | +| --- | --- | --- | +| Sata02 (échelle Pt) | forme analytique Decker/Sata | Pr=31.14, Kr=143.5, V0=27.17 ų | +| Sata02 (échelle MgO) | forme analytique Decker/Sata | Pr=32.15, Kr=141.0, V0=27.17 ų | +| Ueda08 | Vinet + terme thermique linéaire | K0=28.45, K0'=5.16; thermique 0.00468(T−300) | +| Sakai11 BM | BM3 (isotherme) | K0=47.00, K0'=4.10, V0=37.73 ų | +| Sakai11 Vinet | Vinet (isotherme) | K0=40.40, K0'=5.04, V0=37.73 ų | + +Forme de Sata : $P = P_r (V/V_0)^{-2/3}\exp\!\left[-(3K_r/P_r-2)\left((V/V_0)^{1/3}-1\right)\right]$. + +### Chlorure de sodium NaCl (structure B1) + +| Source | Modèle | Principaux paramètres | +| --- | --- | --- | +| Brown99 | spline d'un tableau P-V-T | T=300–1200 K | +| Matsui12 | BM4 + Mie-Grüneisen-Debye | K0=23.7, K0'=5.14, K0''=−0.392; θ0=279, γ0=1.56, q=0.96, n=2 | +| Skelton84 | spline d'un tableau P-V-T (déformation linéaire 1−a/a0) | T=0–298 K | + +### Corindon Al2O3 + +| Source | Modèle | Principaux paramètres | +| --- | --- | --- | +| Dubrovinsky98 | BM3 (K0, V0 corrigés en température) | K0=258, K0'=4.88, ∂K/∂T=−0.020; dilatation thermique a=2.6e−5, b=1.81e−9, c=−0.67 | + +BM3 est évaluée avec $K_T=258+(\partial K/\partial T)(T-300)$ et le volume dilaté thermiquement $V_0(T)=V_0\exp\!\left[a(T-T_0)+\tfrac{b}{2}(T^2-T_0^2)-c(1/T-1/T_0)\right]$. + +### Rhénium (Re) + +| Source | Modèle | Principaux paramètres | +| --- | --- | --- | +| Zha04 | spline d'un tableau P-V-T | x=1−V/V0=0–0.20, T=300–3000 K | +| Anz | Vinet (isotherme) | K0=352.6, K0'=4.56, V0=29.467 ų | +| Sakai | Vinet (isotherme) | K0=358, K0'=4.8, V0=29.47 ų | +| Dub | BM4 (isotherme) | K0=342, K0'=6.15, K0''=−0.029, V0=29.46 ų | + +### Molybdène (Mo) + +| Source | Modèle | Principaux paramètres | +| --- | --- | --- | +| Huang16 | BM3 + Mie-Grüneisen-Debye | K0=255, K0'=4.25; θ0=470, γ0=2.01, q=0.6, n=1, z=2 | +| Zhao00 | BM4 + correction de dilatation thermique (T-dependence) | K0=268, K0'=3.81, K0''=−0.0141, ∂K/∂T=−0.0213; dilatation thermique A=1.31e−5, B=11.2e−9 | + +Zhao00 évalue BM4 avec $K_{T0}=K_0+(\partial K/\partial T)(T-T_0)$ et un volume $V_0(T)$ corrigé thermiquement. + +### Plomb (Pb) + +| Source | Modèle | Principaux paramètres | +| --- | --- | --- | +| Strassle14 | Vinet (K0, K0', a0 interpolés en température) | B(T), B'(T), a0(T) interpolés linéairement à partir de tableaux mesurés (B/B' sur 0–300 K, a0 sur 0–310 K) | + +## Pages associées + +- Pour l'enregistrement des cristaux et l'affichage de la liste des cristaux, voir les pages associées telles que [Informations de profil](4-profile-parameter.md). + + + +## Tableaux P–V–T utilisés pour l'interpolation par spline {#pvt-tables} + +Parmi les sources énumérées dans [Formules par source](#per-source), certaines n'ont pas d'équation analytique et obtiennent la pression en **interpolant par spline un tableau P–V–T publié**. Ces tableaux ne figurent pas sur la page explicative externe ([yseto.net](https://yseto.net/misc/misc-4/misc-4-1)), aussi les données brutes utilisées par l'implémentation sont-elles reproduites textuellement ci-dessous (source : `EOS.cs` / `FormEOS.cs`). + +**Procédure d'interpolation** : pour chaque colonne de température, une spline cubique est construite selon la compression \( x \) (généralement \( x = 1 - V/V_0 \) ; pour Skelton la déformation linéaire \( x = 1 - a/a_0 \)) et évaluée au \( x \) cible ; les pressions résultantes sont ensuite interpolées par spline cubique selon la température \( T \) jusqu'à la température cible (spline en deux étapes). Les cellules vides indiquent des valeurs absentes des données source (non utilisées dans l'interpolation). Les pressions sont en GPa sauf indication contraire. + + +??? note "Or (Au) — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -2.28 | -1.52 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.11 | 3.88 | 4.66 | 5.43 | 6.2 | 6.98 | 7.75 | + | -0.005 | -1.51 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.1 | 3.88 | 4.65 | 5.42 | 6.2 | 6.97 | 7.75 | 8.52 | + | 0 | -0.7 | 0.05 | 0.82 | 1.59 | 2.36 | 3.13 | 3.9 | 4.68 | 5.45 | 6.23 | 7 | 7.77 | 8.55 | 9.32 | + | 0.005 | 0.13 | 0.89 | 1.65 | 2.42 | 3.19 | 3.96 | 4.74 | 5.51 | 6.28 | 7.06 | 7.83 | 8.61 | 9.38 | 10.16 | + | 0.01 | 1 | 1.75 | 2.52 | 3.29 | 4.06 | 4.83 | 5.6 | 6.38 | 7.15 | 7.92 | 8.7 | 9.47 | 10.25 | 11.02 | + | 0.015 | 1.9 | 2.65 | 3.42 | 4.19 | 4.96 | 5.73 | 6.5 | 7.27 | 8.05 | 8.82 | 9.6 | 10.37 | 11.14 | 11.92 | + | 0.02 | 2.83 | 3.59 | 4.35 | 5.12 | 5.89 | 6.66 | 7.44 | 8.21 | 8.98 | 9.76 | 10.53 | 11.3 | 12.08 | 12.85 | + | 0.025 | 3.8 | 4.56 | 5.32 | 6.09 | 6.86 | 7.63 | 8.4 | 9.18 | 9.95 | 10.72 | 11.5 | 12.27 | 13.05 | 13.82 | + | 0.03 | 4.81 | 5.56 | 6.33 | 7.09 | 7.86 | 8.64 | 9.41 | 10.18 | 10.96 | 11.73 | 12.5 | 13.28 | 14.05 | 14.83 | + | 0.035 | 5.85 | 6.61 | 7.37 | 8.14 | 8.91 | 9.68 | 10.45 | 11.22 | 12 | 12.77 | 13.54 | 14.32 | 15.09 | 15.87 | + | 0.04 | 6.94 | 7.69 | 8.45 | 9.22 | 9.99 | 10.76 | 11.53 | 12.3 | 13.08 | 13.85 | 14.62 | 15.4 | 16.17 | 16.95 | + | 0.045 | 8.06 | 8.81 | 9.57 | 10.34 | 11.11 | 11.88 | 12.65 | 13.42 | 14.2 | 14.97 | 15.74 | 16.52 | 17.29 | 18.07 | + | 0.05 | 9.22 | 9.97 | 10.73 | 11.5 | 12.27 | 13.04 | 13.81 | 14.58 | 15.36 | 16.13 | 16.9 | 17.68 | 18.45 | 19.23 | + | 0.055 | 10.42 | 11.17 | 11.93 | 12.7 | 13.47 | 14.24 | 15.01 | 15.78 | 16.56 | 17.33 | 18.1 | 18.88 | 19.65 | 20.43 | + | 0.06 | 11.66 | 12.41 | 13.17 | 13.94 | 14.71 | 15.48 | 16.25 | 17.02 | 17.8 | 18.57 | 19.34 | 20.12 | 20.89 | 21.67 | + | 0.065 | 12.95 | 13.7 | 14.46 | 15.22 | 15.99 | 16.76 | 17.54 | 18.31 | 19.08 | 19.86 | 20.63 | 21.4 | 22.18 | 22.95 | + | 0.07 | 14.28 | 15.03 | 15.79 | 16.55 | 17.32 | 18.09 | 18.86 | 19.64 | 20.41 | 21.18 | 21.96 | 22.73 | 23.5 | 24.28 | + | 0.075 | 15.65 | 16.4 | 17.16 | 17.93 | 18.69 | 19.47 | 20.24 | 21.01 | 21.78 | 22.56 | 23.33 | 24.1 | 24.88 | 25.65 | + | 0.08 | 17.07 | 17.82 | 18.58 | 19.34 | 20.11 | 20.88 | 21.66 | 22.43 | 23.2 | 23.97 | 24.75 | 25.52 | 26.29 | 27.07 | + | 0.085 | 18.54 | 19.28 | 20.04 | 20.81 | 21.58 | 22.35 | 23.12 | 23.89 | 24.66 | 25.44 | 26.21 | 26.98 | 27.76 | 28.53 | + | 0.09 | 20.05 | 20.8 | 21.56 | 22.32 | 23.09 | 23.86 | 24.63 | 25.4 | 26.17 | 26.95 | 27.72 | 28.5 | 29.27 | 30.04 | + | 0.095 | 21.61 | 22.36 | 23.11 | 23.88 | 24.65 | 25.42 | 26.19 | 26.96 | 27.73 | 28.51 | 29.28 | 30.05 | 30.83 | 31.6 | + | 0.1 | 23.22 | 23.96 | 24.72 | 25.49 | 26.25 | 27.02 | 27.8 | 28.57 | 29.34 | 30.11 | 30.89 | 31.66 | 32.43 | 33.21 | + | 0.105 | 24.88 | 25.62 | 26.38 | 27.14 | 27.91 | 28.68 | 29.45 | 30.22 | 31 | 31.77 | 32.54 | 33.32 | 34.09 | 34.86 | + | 0.11 | 26.59 | 27.33 | 28.09 | 28.85 | 29.62 | 30.39 | 31.16 | 31.93 | 32.7 | 33.47 | 34.25 | 35.02 | 35.79 | 36.57 | + | 0.115 | 28.35 | 29.09 | 29.84 | 30.61 | 31.37 | 32.14 | 32.91 | 33.69 | 34.46 | 35.23 | 36 | 36.78 | 37.55 | 38.32 | + | 0.12 | 30.18 | 30.92 | 31.67 | 32.43 | 33.2 | 33.97 | 34.74 | 35.51 | 36.28 | 37.06 | 37.83 | 38.6 | 39.38 | 40.15 | + | 0.125 | 32.01 | 32.74 | 33.5 | 34.26 | 35.02 | 35.79 | 36.56 | 37.34 | 38.11 | 38.88 | 39.65 | 40.43 | 41.2 | 41.97 | + | 0.13 | 33.89 | 34.62 | 35.37 | 36.14 | 36.9 | 37.67 | 38.44 | 39.21 | 39.99 | 40.76 | 41.53 | 42.3 | 43.08 | 43.85 | + | 0.135 | 35.82 | 36.56 | 37.31 | 38.07 | 38.84 | 39.61 | 40.38 | 41.15 | 41.92 | 42.69 | 43.46 | 44.24 | 45.01 | 45.78 | + | 0.14 | 37.82 | 38.55 | 39.3 | 40.06 | 40.83 | 41.6 | 42.37 | 43.14 | 43.91 | 44.68 | 45.45 | 46.23 | 47 | 47.77 | + | 0.145 | 39.87 | 40.6 | 41.35 | 42.11 | 42.88 | 43.65 | 44.42 | 45.19 | 45.96 | 46.73 | 47.5 | 48.28 | 49.05 | 49.82 | + | 0.15 | 41.98 | 42.71 | 43.46 | 44.22 | 44.99 | 45.76 | 46.53 | 47.3 | 48.07 | 48.84 | 49.61 | 50.39 | 51.16 | 51.93 | + | 0.155 | 44.16 | 44.89 | 45.64 | 46.4 | 47.16 | 47.93 | 48.7 | 49.47 | 50.24 | 51.01 | 51.79 | 52.56 | 53.33 | 54.11 | + | 0.16 | 46.4 | 47.13 | 47.88 | 48.63 | 49.4 | 50.17 | 50.94 | 51.71 | 52.48 | 53.25 | 54.02 | 54.8 | 55.57 | 56.34 | + | 0.165 | 48.71 | 49.43 | 50.18 | 50.94 | 51.7 | 52.47 | 53.24 | 54.01 | 54.78 | 55.55 | 56.33 | 57.1 | 57.87 | 58.64 | + | 0.17 | 51.08 | 51.8 | 52.55 | 53.31 | 54.07 | 54.84 | 55.61 | 56.38 | 57.15 | 57.92 | 58.7 | 59.47 | 60.24 | 61.02 | + | 0.175 | 53.53 | 54.25 | 54.99 | 55.75 | 56.52 | 57.28 | 58.05 | 58.82 | 59.59 | 60.36 | 61.14 | 61.91 | 62.68 | 63.46 | + | 0.18 | 56.04 | 56.76 | 57.51 | 58.27 | 59.03 | 59.8 | 60.56 | 61.33 | 62.11 | 62.88 | 63.65 | 64.42 | 65.19 | 65.97 | + | 0.185 | 58.64 | 59.35 | 60.1 | 60.85 | 61.62 | 62.38 | 63.15 | 63.92 | 64.69 | 65.46 | 66.24 | 67.01 | 67.78 | 68.55 | + | 0.19 | 61.3 | 62.02 | 62.76 | 63.52 | 64.28 | 65.05 | 65.82 | 66.59 | 67.36 | 68.13 | 68.9 | 69.67 | 70.44 | 71.22 | + | 0.195 | 64.05 | 64.76 | 65.51 | 66.26 | 67.02 | 67.79 | 68.56 | 69.33 | 70.1 | 70.87 | 71.64 | 72.41 | 73.19 | 73.96 | + | 0.2 | 66.88 | 67.59 | 68.33 | 69.09 | 69.85 | 70.61 | 71.38 | 72.15 | 72.92 | 73.69 | 74.46 | 75.24 | 76.01 | 76.78 | + | 0.205 | 69.79 | 70.5 | 71.24 | 71.99 | 72.76 | 73.52 | 74.29 | 75.06 | 75.83 | 76.6 | 77.37 | 78.14 | 78.92 | 79.69 | + | 0.21 | 72.79 | 73.49 | 74.23 | 74.99 | 75.75 | 76.51 | 77.28 | 78.05 | 78.82 | 79.59 | 80.36 | 81.14 | 81.91 | 82.68 | + | 0.215 | 75.87 | 76.58 | 77.32 | 78.07 | 78.83 | 79.6 | 80.36 | 81.13 | 81.9 | 82.67 | 83.44 | 84.22 | 84.99 | 85.76 | + | 0.22 | 79.05 | 79.76 | 80.49 | 81.25 | 82.01 | 82.77 | 83.54 | 84.3 | 85.07 | 85.85 | 86.62 | 87.39 | 88.16 | 88.93 | + | 0.225 | 82.32 | 83.03 | 83.76 | 84.51 | 85.27 | 86.04 | 86.8 | 87.57 | 88.34 | 89.11 | 89.88 | 90.66 | 91.43 | 92.2 | + + +??? note "Or (Au) — Tsuchiya (2003)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | + |---|---|---|---|---|---|---| + | 0 | 0 | 1.52 | 5.35 | 9.19 | 13.04 | 16.88 | + | 0.02 | 3.55 | 5.04 | 8.78 | 12.54 | 16.29 | 20.05 | + | 0.04 | 7.68 | 9.13 | 12.79 | 16.45 | 20.12 | 23.79 | + | 0.06 | 12.42 | 13.83 | 17.4 | 20.98 | 24.56 | 28.14 | + | 0.08 | 17.86 | 19.23 | 22.71 | 26.2 | 29.7 | 33.19 | + | 0.1 | 24.12 | 25.46 | 28.85 | 32.25 | 35.66 | 39.07 | + | 0.12 | 31.3 | 32.6 | 35.9 | 39.22 | 42.54 | 45.86 | + | 0.14 | 39.52 | 40.78 | 43.99 | 47.22 | 50.45 | 53.68 | + | 0.16 | 48.94 | 50.17 | 53.29 | 56.43 | 59.58 | 62.72 | + | 0.18 | 59.76 | 60.95 | 63.98 | 67.03 | 70.09 | 73.15 | + | 0.2 | 72.11 | 73.26 | 76.21 | 79.18 | 82.14 | 85.11 | + | 0.22 | 86.36 | 87.48 | 90.34 | 93.22 | 96.1 | 98.98 | + | 0.24 | 102.65 | 103.73 | 106.5 | 109.29 | 112.08 | 114.88 | + | 0.26 | 121.38 | 122.42 | 125.1 | 127.8 | 130.51 | 133.21 | + | 0.28 | 142.98 | 143.99 | 146.58 | 149.19 | 151.81 | 154.43 | + | 0.3 | 167.77 | 168.74 | 171.24 | 173.77 | 176.3 | 178.83 | + | 0.32 | 196.48 | 197.41 | 199.83 | 202.26 | 204.7 | 207.15 | + | 0.34 | 229.56 | 230.45 | 232.78 | 235.13 | 237.49 | 239.84 | + + +??? note "Or (Au) — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.73 | 0 | 1.42 | 4.99 | 8.58 | 12.18 | | | + | 0.02 | 1.92 | 3.59 | 4.98 | 8.49 | 12.02 | 15.56 | | | + | 0.04 | 6.08 | 7.7 | 9.07 | 12.53 | 16 | 19.48 | 22.99 | | + | 0.06 | 10.83 | 12.41 | 13.76 | 17.16 | 20.59 | 24.02 | 27.47 | | + | 0.08 | 16.26 | 17.8 | 19.13 | 22.49 | 25.87 | 29.26 | 32.67 | 36.1 | + | 0.1 | 22.46 | 23.96 | 25.27 | 28.59 | 31.93 | 35.29 | 38.66 | 42.06 | + | 0.12 | 29.55 | 31.01 | 32.3 | 35.59 | 38.91 | 42.23 | 45.58 | 48.94 | + | 0.14 | 37.65 | 39.07 | 40.36 | 43.62 | 46.91 | 50.21 | 53.53 | 56.87 | + | 0.16 | 46.93 | 48.31 | 49.59 | 52.83 | 56.1 | 59.39 | 62.69 | 66.01 | + | 0.18 | 57.55 | 58.9 | 60.17 | 63.4 | 66.66 | 69.93 | 73.22 | 76.53 | + | 0.2 | 69.73 | 71.05 | 72.31 | 75.54 | 78.79 | 82.06 | 85.34 | 88.65 | + | 0.22 | 83.71 | 85.01 | 86.27 | 89.49 | 92.74 | 96.01 | 99.3 | 102.61 | + | 0.24 | 99.8 | 101.07 | 102.33 | 105.56 | 108.82 | 112.1 | 115.39 | 118.71 | + | 0.26 | 118.34 | 119.58 | 120.84 | 124.08 | 127.36 | 130.65 | 133.96 | 137.3 | + | 0.28 | 139.75 | 140.96 | 142.23 | 145.49 | 148.78 | 152.1 | 155.43 | 158.79 | + | 0.3 | 164.52 | 165.71 | 166.98 | 170.26 | 173.59 | 176.93 | 180.3 | 183.68 | + | 0.32 | 193.25 | 194.42 | 195.7 | 199.01 | 202.37 | 205.75 | 209.16 | 212.58 | + | 0.34 | 226.67 | 227.82 | 229.1 | 232.46 | 235.86 | 239.29 | 242.74 | 246.2 | + | 0.36 | 265.66 | 266.78 | 268.08 | 271.48 | 274.93 | 278.41 | 281.91 | 285.44 | + | 0.38 | 311.29 | 312.39 | 313.7 | 317.15 | 320.66 | 324.2 | 327.77 | 331.35 | + | 0.4 | 364.87 | 365.95 | 367.27 | 370.78 | 374.37 | 377.98 | 381.61 | 385.26 | + + +??? note "Platine (Pt) — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -3.2 | -2.56 | -1.92 | -1.26 | -0.61 | 0.04 | 0.7 | 1.36 | 2.01 | 2.67 | 3.33 | 3.98 | 4.64 | 5.3 | + | -0.005 | -1.92 | -1.28 | -0.63 | 0.02 | 0.67 | 1.33 | 1.98 | 2.64 | 3.3 | 3.95 | 4.61 | 5.27 | 5.92 | 6.58 | + | 0 | -0.59 | 0.05 | 0.69 | 1.34 | 2 | 2.65 | 3.31 | 3.96 | 4.62 | 5.28 | 5.93 | 6.59 | 7.25 | 7.91 | + | 0.005 | 0.78 | 1.41 | 2.06 | 2.71 | 3.37 | 4.02 | 4.68 | 5.33 | 5.99 | 6.65 | 7.3 | 7.96 | 8.62 | 9.27 | + | 0.01 | 2.19 | 2.83 | 3.47 | 4.12 | 4.78 | 5.43 | 6.09 | 6.74 | 7.4 | 8.06 | 8.72 | 9.37 | 10.03 | 10.69 | + | 0.015 | 3.65 | 4.29 | 4.93 | 5.58 | 6.24 | 6.89 | 7.55 | 8.2 | 8.86 | 9.52 | 10.17 | 10.83 | 11.49 | 12.15 | + | 0.02 | 5.16 | 5.79 | 6.44 | 7.09 | 7.74 | 8.4 | 9.05 | 9.71 | 10.36 | 11.02 | 11.68 | 12.34 | 12.99 | 13.65 | + | 0.025 | 6.71 | 7.35 | 7.99 | 8.64 | 9.3 | 9.95 | 10.61 | 11.26 | 11.92 | 12.58 | 13.23 | 13.89 | 14.55 | 15.2 | + | 0.03 | 8.32 | 8.95 | 9.6 | 10.25 | 10.9 | 11.55 | 12.21 | 12.87 | 13.52 | 14.18 | 14.84 | 15.49 | 16.15 | 16.81 | + | 0.035 | 9.97 | 10.61 | 11.25 | 11.9 | 12.56 | 13.21 | 13.87 | 14.52 | 15.18 | 15.83 | 16.49 | 17.15 | 17.81 | 18.46 | + | 0.04 | 11.68 | 12.32 | 12.96 | 13.61 | 14.26 | 14.92 | 15.57 | 16.23 | 16.89 | 17.54 | 18.2 | 18.86 | 19.51 | 20.17 | + | 0.045 | 13.45 | 14.08 | 14.73 | 15.38 | 16.03 | 16.68 | 17.34 | 17.99 | 18.65 | 19.31 | 19.96 | 20.62 | 21.28 | 21.93 | + | 0.05 | 15.27 | 15.9 | 16.55 | 17.2 | 17.85 | 18.5 | 19.16 | 19.81 | 20.47 | 21.13 | 21.78 | 22.44 | 23.1 | 23.75 | + | 0.055 | 17.15 | 17.78 | 18.43 | 19.07 | 19.73 | 20.38 | 21.04 | 21.69 | 22.35 | 23 | 23.66 | 24.32 | 24.98 | 25.63 | + | 0.06 | 19.09 | 19.72 | 20.36 | 21.01 | 21.67 | 22.32 | 22.97 | 23.63 | 24.29 | 24.94 | 25.6 | 26.26 | 26.91 | 27.57 | + | 0.065 | 21.09 | 21.72 | 22.37 | 23.01 | 23.67 | 24.32 | 24.98 | 25.63 | 26.29 | 26.94 | 27.6 | 28.26 | 28.91 | 29.57 | + | 0.07 | 23.16 | 23.79 | 24.43 | 25.08 | 25.73 | 26.39 | 27.04 | 27.7 | 28.35 | 29.01 | 29.67 | 30.32 | 30.98 | 31.64 | + | 0.075 | 25.29 | 25.92 | 26.56 | 27.21 | 27.86 | 28.52 | 29.17 | 29.83 | 30.48 | 31.14 | 31.8 | 32.45 | 33.11 | 33.77 | + | 0.08 | 27.49 | 28.12 | 28.76 | 29.41 | 30.06 | 30.72 | 31.37 | 32.03 | 32.68 | 33.34 | 34 | 34.65 | 35.31 | 35.97 | + | 0.085 | 29.77 | 30.39 | 31.03 | 31.68 | 32.33 | 32.99 | 33.64 | 34.3 | 34.95 | 35.61 | 36.27 | 36.92 | 37.58 | 38.24 | + | 0.09 | 32.11 | 32.74 | 33.38 | 34.03 | 34.68 | 35.33 | 35.98 | 36.64 | 37.3 | 37.95 | 38.61 | 39.27 | 39.92 | 40.58 | + | 0.095 | 34.53 | 35.16 | 35.8 | 36.44 | 37.1 | 37.75 | 38.4 | 39.06 | 39.71 | 40.37 | 41.03 | 41.68 | 42.34 | 43 | + | 0.1 | 37.03 | 37.65 | 38.29 | 38.94 | 39.59 | 40.25 | 40.9 | 41.55 | 42.21 | 42.87 | 43.52 | 44.18 | 44.84 | 45.49 | + | 0.105 | 39.61 | 40.23 | 40.87 | 41.52 | 42.17 | 42.82 | 43.48 | 44.13 | 44.79 | 45.44 | 46.1 | 46.76 | 47.41 | 48.07 | + | 0.11 | 42.27 | 42.89 | 43.53 | 44.18 | 44.83 | 45.48 | 46.14 | 46.79 | 47.45 | 48.1 | 48.76 | 49.42 | 50.07 | 50.73 | + | 0.115 | 45.02 | 45.64 | 46.28 | 46.93 | 47.58 | 48.23 | 48.88 | 49.54 | 50.19 | 50.85 | 51.51 | 52.16 | 52.82 | 53.48 | + | 0.12 | 47.85 | 48.48 | 49.11 | 49.76 | 50.41 | 51.06 | 51.72 | 52.37 | 53.03 | 53.68 | 54.34 | 55 | 55.65 | 56.31 | + | 0.125 | 50.78 | 51.4 | 52.04 | 52.69 | 53.34 | 53.99 | 54.64 | 55.3 | 55.95 | 56.61 | 57.27 | 57.92 | 58.58 | 59.24 | + | 0.13 | 53.81 | 54.43 | 55.07 | 55.71 | 56.36 | 57.01 | 57.67 | 58.32 | 58.98 | 59.63 | 60.29 | 60.95 | 61.6 | 62.26 | + | 0.135 | 56.93 | 57.55 | 58.19 | 58.83 | 59.48 | 60.13 | 60.79 | 61.44 | 62.1 | 62.75 | 63.41 | 64.07 | 64.72 | 65.38 | + | 0.14 | 60.16 | 60.77 | 61.41 | 62.06 | 62.71 | 63.36 | 64.01 | 64.67 | 65.32 | 65.98 | 66.63 | 67.29 | 67.95 | 68.6 | + | 0.145 | 63.49 | 64.1 | 64.74 | 65.39 | 66.04 | 66.69 | 67.34 | 68 | 68.65 | 69.31 | 69.96 | 70.62 | 71.28 | 71.93 | + | 0.15 | 66.93 | 67.54 | 68.18 | 68.83 | 69.47 | 70.13 | 70.78 | 71.43 | 72.09 | 72.74 | 73.4 | 74.06 | 74.71 | 75.37 | + | 0.155 | 70.48 | 71.1 | 71.73 | 72.38 | 73.03 | 73.68 | 74.33 | 74.99 | 75.64 | 76.3 | 76.95 | 77.61 | 78.27 | 78.92 | + | 0.16 | 74.16 | 74.77 | 75.4 | 76.05 | 76.7 | 77.35 | 78 | 78.66 | 79.31 | 79.97 | 80.62 | 81.28 | 81.94 | 82.59 | + | 0.165 | 77.95 | 78.56 | 79.2 | 79.84 | 80.49 | 81.14 | 81.79 | 82.45 | 83.1 | 83.76 | 84.41 | 85.07 | 85.73 | 86.38 | + | 0.17 | 81.87 | 82.48 | 83.12 | 83.76 | 84.41 | 85.06 | 85.71 | 86.37 | 87.02 | 87.68 | 88.33 | 88.99 | 89.65 | 90.3 | + | 0.175 | 85.93 | 86.54 | 87.17 | 87.81 | 88.46 | 89.11 | 89.76 | 90.42 | 91.07 | 91.73 | 92.38 | 93.04 | 93.7 | 94.35 | + | 0.18 | 90.11 | 90.72 | 91.36 | 92 | 92.65 | 93.3 | 93.95 | 94.6 | 95.26 | 95.91 | 96.57 | 97.23 | 97.88 | 98.54 | + + +??? note "Platine (Pt) — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.76 | 0 | 1.52 | 5.37 | 9.25 | 13.15 | 17.09 | 21.06 | + | 0.02 | 4.18 | 5.89 | 7.38 | 11.16 | 14.97 | 18.81 | 22.67 | 26.57 | + | 0.04 | 10.9 | 12.55 | 14.02 | 17.74 | 21.49 | 25.27 | 29.07 | 32.92 | + | 0.06 | 18.48 | 20.09 | 21.53 | 25.2 | 28.91 | 32.63 | 36.39 | 40.18 | + | 0.08 | 27.06 | 28.62 | 30.04 | 33.67 | 37.33 | 41.02 | 44.73 | 48.48 | + | 0.1 | 36.76 | 38.28 | 39.68 | 43.28 | 46.9 | 50.56 | 54.24 | 57.96 | + | 0.12 | 47.73 | 49.21 | 50.61 | 54.18 | 57.78 | 61.4 | 65.06 | 68.76 | + | 0.14 | 60.16 | 61.61 | 63 | 66.54 | 70.13 | 73.74 | 77.38 | 81.06 | + | 0.16 | 74.26 | 75.68 | 77.06 | 80.59 | 84.17 | 87.77 | 91.41 | 95.08 | + | 0.18 | 90.28 | 91.66 | 93.04 | 96.57 | 100.14 | 103.74 | 107.38 | 111.05 | + | 0.2 | 108.48 | 109.85 | 111.22 | 114.75 | 118.33 | 121.94 | 125.58 | 129.26 | + | 0.22 | 129.22 | 130.56 | 131.93 | 135.48 | 139.07 | 142.7 | 146.35 | 150.05 | + | 0.24 | 152.88 | 154.2 | 155.57 | 159.14 | 162.75 | 166.4 | 170.08 | 173.8 | + | 0.26 | 179.94 | 181.23 | 182.61 | 186.2 | 189.84 | 193.52 | 197.24 | 200.98 | + | 0.28 | 210.93 | 212.2 | 213.59 | 217.21 | 220.9 | 224.61 | 228.37 | 232.15 | + | 0.3 | 246.53 | 247.77 | 249.17 | 252.83 | 256.56 | 260.33 | 264.13 | 267.97 | + | 0.32 | 287.51 | 288.74 | 290.14 | 293.85 | 297.64 | 301.46 | 305.32 | 309.21 | + | 0.34 | 334.83 | 336.03 | 337.45 | 341.21 | 345.06 | 348.95 | 352.87 | 356.83 | + | 0.36 | 389.62 | 390.8 | 392.23 | 396.06 | 399.98 | 403.94 | 407.94 | 411.97 | + | 0.38 | 453.28 | 454.44 | 455.89 | 459.79 | 463.78 | 467.83 | 471.9 | 476.02 | + | 0.4 | 527.51 | 528.64 | 530.11 | 534.08 | 538.17 | 542.3 | 546.47 | 550.69 | + + +??? note "NaCl (B1) — Brown (1999)" + + | x = 1−V/V₀ | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | + |---|---|---|---|---|---|---|---|---|---|---| + | 0.3197 | 23.68 | 23.91 | 24.15 | 24.4 | 24.64 | 24.89 | 25.14 | 25.39 | 25.64 | 25.9 | + | 0.3147 | 22.88 | 23.11 | 23.36 | 23.6 | 23.85 | 24.1 | 24.35 | 24.6 | 24.85 | 25.11 | + | 0.31 | 22.1 | 22.34 | 22.58 | 22.83 | 23.08 | 23.33 | 23.58 | 23.83 | 24.09 | 24.34 | + | 0.305 | 21.35 | 21.59 | 21.83 | 22.08 | 22.33 | 22.58 | 22.83 | 23.08 | 23.34 | 23.59 | + | 0.3002 | 20.62 | 20.85 | 21.1 | 21.35 | 21.6 | 21.85 | 22.1 | 22.36 | 22.61 | 22.87 | + | 0.2952 | 19.9 | 20.14 | 20.39 | 20.64 | 20.89 | 21.14 | 21.39 | 21.65 | 21.9 | 22.16 | + | 0.2903 | 19.21 | 19.45 | 19.69 | 19.94 | 20.2 | 20.45 | 20.7 | 20.96 | 21.22 | 21.47 | + | 0.2855 | 18.53 | 18.77 | 19.02 | 19.27 | 19.52 | 19.78 | 20.03 | 20.29 | 20.55 | 20.8 | + | 0.2805 | 17.87 | 18.12 | 18.37 | 18.62 | 18.87 | 19.13 | 19.38 | 19.64 | 19.9 | 20.16 | + | 0.2755 | 17.24 | 17.48 | 17.73 | 17.98 | 18.24 | 18.49 | 18.75 | 19.01 | 19.27 | 19.53 | + | 0.2708 | 16.62 | 16.86 | 17.11 | 17.36 | 17.62 | 17.88 | 18.14 | 18.39 | 18.65 | 18.91 | + | 0.2658 | 16.01 | 16.26 | 16.51 | 16.76 | 17.02 | 17.28 | 17.54 | 17.8 | 18.06 | 18.32 | + | 0.261 | 15.43 | 15.67 | 15.93 | 16.18 | 16.44 | 16.7 | 16.96 | 17.22 | 17.48 | 17.74 | + | 0.2561 | 14.86 | 15.11 | 15.36 | 15.62 | 15.87 | 16.13 | 16.39 | 16.66 | 16.92 | 17.18 | + | 0.2511 | 14.31 | 14.55 | 14.81 | 15.07 | 15.33 | 15.59 | 15.85 | 16.11 | 16.37 | 16.63 | + | 0.2463 | 13.77 | 14.02 | 14.27 | 14.53 | 14.79 | 15.05 | 15.32 | 15.58 | 15.84 | 16.1 | + | 0.2413 | 13.25 | 13.5 | 13.75 | 14.01 | 14.27 | 14.54 | 14.8 | 15.06 | 15.33 | 15.59 | + | 0.2364 | 12.74 | 12.99 | 13.25 | 13.51 | 13.77 | 14.03 | 14.3 | 14.56 | 14.83 | 15.09 | + | 0.2316 | 12.25 | 12.5 | 12.76 | 13.02 | 13.28 | 13.55 | 13.81 | 14.08 | 14.34 | 14.61 | + | 0.2266 | 11.78 | 12.03 | 12.29 | 12.55 | 12.81 | 13.07 | 13.34 | 13.61 | 13.87 | 14.14 | + | 0.2219 | 11.31 | 11.56 | 11.82 | 12.09 | 12.35 | 12.62 | 12.88 | 13.15 | 13.42 | 13.68 | + | 0.2169 | 10.86 | 11.12 | 11.38 | 11.64 | 11.9 | 12.17 | 12.44 | 12.71 | 12.97 | 13.24 | + | 0.2119 | 10.43 | 10.68 | 10.94 | 11.21 | 11.47 | 11.74 | 12.01 | 12.27 | 12.54 | 12.81 | + | 0.2071 | 10 | 10.26 | 10.52 | 10.78 | 11.05 | 11.32 | 11.59 | 11.86 | 12.13 | 12.4 | + | 0.2022 | 9.59 | 9.85 | 10.11 | 10.38 | 10.64 | 10.91 | 11.18 | 11.45 | 11.72 | 11.99 | + | 0.1972 | 9.19 | 9.45 | 9.71 | 9.98 | 10.25 | 10.52 | 10.79 | 11.06 | 11.33 | 11.6 | + | 0.1924 | 8.81 | 9.06 | 9.33 | 9.6 | 9.86 | 10.13 | 10.41 | 10.68 | 10.95 | 11.22 | + | 0.1874 | 8.43 | 8.69 | 8.95 | 9.22 | 9.49 | 9.76 | 10.03 | 10.31 | 10.58 | 10.85 | + | 0.1827 | 8.06 | 8.32 | 8.59 | 8.86 | 9.13 | 9.4 | 9.67 | 9.95 | 10.22 | 10.49 | + | 0.1777 | 7.71 | 7.97 | 8.24 | 8.51 | 8.78 | 9.05 | 9.33 | 9.6 | 9.87 | 10.15 | + | 0.1727 | 7.37 | 7.63 | 7.9 | 8.17 | 8.44 | 8.71 | 8.99 | 9.26 | 9.54 | 9.81 | + | 0.168 | 7.03 | 7.3 | 7.56 | 7.84 | 8.11 | 8.38 | 8.66 | 8.93 | 9.21 | 9.48 | + | 0.163 | 6.71 | 6.97 | 7.24 | 7.51 | 7.79 | 8.06 | 8.34 | 8.61 | 8.89 | 9.17 | + | 0.1582 | 6.39 | 6.66 | 6.93 | 7.2 | 7.48 | 7.75 | 8.03 | 8.31 | 8.58 | 8.86 | + | 0.1532 | 6.09 | 6.35 | 6.63 | 6.9 | 7.17 | 7.45 | 7.73 | 8.01 | 8.28 | 8.56 | + | 0.1483 | 5.79 | 6.06 | 6.33 | 6.61 | 6.88 | 7.16 | 7.44 | 7.72 | 7.99 | 8.27 | + | 0.1435 | 5.5 | 5.77 | 6.04 | 6.32 | 6.6 | 6.88 | 7.15 | 7.43 | 7.71 | 7.99 | + | 0.1336 | 4.95 | 5.22 | 5.5 | 5.78 | 6.06 | 6.33 | 6.62 | 6.9 | 7.18 | 7.46 | + | 0.1238 | 4.44 | 4.71 | 4.99 | 5.26 | 5.55 | 5.83 | 6.11 | 6.39 | 6.67 | 6.96 | + | 0.1141 | 3.95 | 4.22 | 4.5 | 4.78 | 5.07 | 5.35 | 5.63 | 5.92 | 6.2 | 6.49 | + | 0.1043 | 3.49 | 3.77 | 4.05 | 4.33 | 4.62 | 4.9 | 5.19 | 5.47 | 5.76 | 6.04 | + | 0.0944 | 3.07 | 3.34 | 3.62 | 3.91 | 4.19 | 4.48 | 4.77 | 5.05 | 5.34 | 5.63 | + | 0.0846 | 2.66 | 2.94 | 3.22 | 3.51 | 3.8 | 4.08 | 4.37 | 4.66 | 4.95 | 5.24 | + | 0.0749 | 2.28 | 2.56 | 2.85 | 3.13 | 3.42 | 3.71 | 4 | 4.29 | 4.58 | 4.87 | + | 0.0652 | 1.92 | 2.2 | 2.49 | 2.78 | 3.07 | 3.36 | 3.65 | 3.94 | 4.23 | 4.52 | + | 0.0554 | 1.58 | 1.86 | 2.15 | 2.44 | 2.73 | 3.02 | 3.31 | 3.6 | 3.89 | 4.19 | + | 0.0407 | 1.1 | 1.39 | 1.68 | 1.97 | 2.26 | 2.55 | 2.84 | 3.13 | 3.43 | 3.72 | + | 0.026 | 0.67 | 0.95 | 1.24 | 1.53 | 1.82 | 2.12 | 2.41 | 2.7 | 3 | 3.29 | + | 0.0113 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | 2.6 | 2.9 | + | 0.0015 | 0.03 | 0.32 | 0.6 | 0.89 | 1.19 | 1.48 | 1.77 | 2.06 | 2.36 | 2.65 | + | 0 | 0 | | | | | | | | | | + | -0.0035 | -0.09 | 0.2 | 0.49 | 0.78 | 1.07 | 1.36 | 1.65 | 1.95 | 2.24 | 2.53 | + | -0.0132 | | -0.02 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | + | -0.0229 | | | 0.06 | 0.35 | 0.64 | 0.93 | 1.22 | 1.51 | 1.8 | 2.09 | + | -0.0329 | | | -0.13 | 0.15 | 0.44 | 0.73 | 1.02 | 1.31 | 1.6 | 1.89 | + | -0.0426 | | | | -0.03 | 0.25 | 0.54 | 0.83 | 1.11 | 1.4 | 1.69 | + | -0.0524 | | | | | 0.08 | 0.36 | 0.65 | 0.93 | 1.22 | 1.5 | + | -0.0671 | | | | | -0.16 | 0.12 | 0.4 | 0.68 | 0.96 | 1.25 | + | -0.0818 | | | | | | -0.1 | 0.17 | 0.45 | 0.73 | 1.01 | + | -0.1013 | | | | | | | -0.09 | 0.18 | 0.46 | 0.73 | + | -0.121 | | | | | | | | -0.05 | 0.22 | 0.48 | + | -0.1405 | | | | | | | | | 0.01 | 0.27 | + | -0.1602 | | | | | | | | | -0.18 | 0.08 | + | -0.1699 | | | | | | | | | | -0.01 | + + +??? note "NaCl (B1) — Skelton et al. (1984)" + + | x = 1−a/a₀ | 0 K | 40 K | 60 K | 80 K | 100 K | 120 K | 140 K | 160 K | 200 K | 250 K | 298 K | + |---|---|---|---|---|---|---|---|---|---|---|---| + | 0 | | | | | | | | | | | 0 | + | 0.002 | | | | | | | | | | 0.009 | 0.144 | + | 0.004 | | | | | | | | | 0.022 | 0.16 | 0.294 | + | 0.006 | | | | | | | 0.023 | 0.072 | 0.175 | 0.313 | 0.447 | + | 0.008 | 0.012 | 0.016 | 0.032 | 0.06 | 0.096 | 0.137 | 0.183 | 0.231 | 0.334 | 0.472 | 0.606 | + | 0.01 | 0.178 | 0.183 | 0.198 | 0.225 | 0.262 | 0.302 | 0.348 | 0.396 | 0.499 | 0.636 | 0.77 | + | 0.012 | 0.349 | 0.353 | 0.368 | 0.395 | 0.431 | 0.471 | 0.516 | 0.564 | 0.667 | 0.804 | 0.938 | + | 0.016 | 0.707 | 0.71 | 0.725 | 0.751 | 0.786 | 0.825 | 0.871 | 0.918 | 1.02 | 1.157 | 1.291 | + | 0.02 | 1.087 | 1.091 | 1.104 | 1.13 | 1.164 | 1.203 | 1.248 | 1.295 | 1.397 | 1.533 | 1.667 | + | 0.024 | 1.49 | 1.493 | 1.506 | 1.531 | 1.565 | 1.603 | 1.647 | 1.695 | 1.796 | 1.931 | 2.065 | + | 0.028 | 1.919 | 1.921 | 1.933 | 1.957 | 1.99 | 2.028 | 2.072 | 2.119 | 2.219 | 2.355 | 2.488 | + | 0.032 | 2.373 | 2.375 | 2.386 | 2.409 | 2.442 | 2.479 | 2.522 | 2.569 | 2.669 | 2.804 | 2.937 | + | 0.036 | 2.854 | 2.855 | 2.866 | 2.889 | 2.92 | 2.957 | 3 | 3.046 | 3.145 | 3.28 | 3.413 | + | 0.04 | 3.364 | 3.365 | 3.376 | 3.397 | 3.427 | 3.464 | 3.506 | 3.552 | 3.651 | 3.785 | 3.918 | + | 0.044 | 3.904 | 3.905 | 3.915 | 3.935 | 3.965 | 4.001 | 4.043 | 4.088 | 4.187 | 4.321 | 4.453 | + | 0.048 | 4.476 | 4.477 | 4.486 | 4.506 | 4.535 | 4.57 | 4.612 | 4.657 | 4.755 | 4.888 | 5.02 | + | 0.052 | 5.081 | 5.082 | 5.09 | 5.109 | 5.138 | 5.172 | 5.214 | 5.258 | 5.355 | 5.488 | 5.62 | + | 0.056 | 5.721 | 5.722 | 5.73 | 5.748 | 5.776 | 5.81 | 5.85 | 5.895 | 5.991 | 6.124 | 6.255 | + | 0.06 | 6.4 | 6.399 | 6.407 | 6.424 | 6.451 | 6.485 | 6.525 | 6.569 | 6.665 | 6.797 | 6.928 | + | 0.064 | 7.117 | 7.117 | 7.124 | 7.14 | 7.166 | 7.199 | 7.239 | 7.282 | 7.378 | 7.509 | 7.64 | + | 0.068 | 7.875 | 7.875 | 7.881 | 7.897 | 7.923 | 7.955 | 7.994 | 8.037 | 8.132 | 8.263 | 8.393 | + | 0.072 | 8.677 | 8.676 | 8.682 | 8.697 | 8.722 | 8.753 | 8.792 | 8.835 | 8.929 | 9.059 | 9.189 | + | 0.076 | 9.524 | 9.523 | 9.528 | 9.543 | 9.567 | 9.598 | 9.636 | 9.678 | 9.771 | 9.901 | 10.031 | + | 0.08 | 10.419 | 10.418 | 10.423 | 10.437 | 10.46 | 10.49 | 10.528 | 10.57 | 10.662 | 10.792 | 10.921 | + | 0.084 | 11.365 | 11.363 | 11.368 | 11.381 | 11.403 | 11.433 | 11.47 | 11.511 | 11.603 | 11.732 | 11.861 | + | 0.088 | 12.364 | 12.362 | 12.366 | 12.379 | 12.4 | 12.43 | 12.466 | 12.507 | 12.598 | 12.726 | 12.855 | + | 0.092 | 13.421 | 13.418 | 13.422 | 13.434 | 13.455 | 13.483 | 13.52 | 13.56 | 13.65 | 13.778 | 13.906 | + | 0.096 | 14.535 | 14.533 | 14.536 | 14.547 | 14.567 | 14.595 | 14.631 | 14.671 | 14.76 | 14.887 | 15.015 | + | 0.1 | 15.713 | 15.71 | 15.713 | 15.723 | 15.742 | 15.77 | 15.805 | 15.844 | 15.933 | 16.06 | 16.187 | + | 0.104 | 16.956 | 16.953 | 16.956 | 16.965 | 16.984 | 17.011 | 17.045 | 17.084 | 17.173 | 17.298 | 17.425 | + | 0.108 | 18.268 | 18.264 | 18.266 | 18.275 | 18.293 | 18.32 | 18.354 | 18.392 | 18.48 | 18.604 | 18.731 | + | 0.112 | 19.653 | 19.65 | 19.651 | 19.66 | 19.677 | 19.703 | 19.736 | 19.774 | 19.861 | 19.985 | 20.111 | + | 0.116 | 21.115 | 21.111 | 21.112 | 21.12 | 21.136 | 21.162 | 21.195 | 21.232 | 21.318 | 21.441 | 21.567 | + | 0.12 | 22.658 | 22.654 | 22.655 | 22.662 | 22.678 | 22.703 | 22.735 | 22.772 | 22.857 | 22.98 | 23.105 | + | 0.124 | 24.286 | 24.281 | 24.282 | 24.289 | 24.304 | 24.328 | 24.36 | 24.396 | 24.48 | 24.602 | 24.727 | + | 0.126 | 25.134 | 25.129 | 25.13 | 25.136 | 25.15 | 25.174 | 25.206 | 25.242 | 25.326 | 25.448 | 25.572 | + | 0.128 | 26.003 | 25.999 | 25.999 | 26.005 | 26.019 | 26.043 | 26.074 | 26.11 | 26.194 | 26.315 | 26.439 | + | 0.13 | 26.898 | 26.893 | 26.894 | 26.899 | 26.913 | 26.936 | 26.968 | 27.003 | 27.086 | 27.207 | 27.331 | + | 0.132 | 27.816 | 27.811 | 27.811 | 27.816 | 27.83 | 27.853 | 27.884 | 27.919 | 28.002 | 28.122 | 28.246 | + | 0.134 | 28.76 | 28.755 | 28.755 | 28.759 | 28.773 | 28.796 | 28.826 | 28.861 | 28.944 | 29.064 | 29.187 | + | 0.136 | 29.729 | 29.723 | 29.723 | 29.728 | 29.741 | 29.763 | 29.793 | 29.828 | 29.91 | 30.03 | 30.153 | + | 0.138 | 30.723 | 30.718 | 30.718 | 30.722 | 30.735 | 30.757 | 30.787 | 30.821 | 30.903 | 31.022 | 31.145 | + + +??? note "Rhénium (Re) — Zha et al. (2004)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---| + | 0 | 0 | 1.31 | 4.81 | 8.54 | 12.42 | 16.34 | 20.26 | + | 0.01 | 3.7 | 5.02 | 8.53 | 12.25 | 16.09 | 19.98 | 23.86 | + | 0.02 | 7.61 | 8.94 | 12.46 | 16.16 | 19.97 | 23.82 | 27.67 | + | 0.03 | 11.74 | 13.07 | 16.6 | 20.29 | 24.07 | 27.88 | 31.69 | + | 0.04 | 16.11 | 17.45 | 20.98 | 24.64 | 28.39 | 32.16 | 35.93 | + | 0.05 | 20.73 | 22.07 | 25.61 | 29.24 | 32.96 | 36.68 | 40.41 | + | 0.06 | 25.61 | 26.95 | 30.49 | 34.1 | 37.78 | 41.46 | 45.14 | + | 0.07 | 30.77 | 32.11 | 35.65 | 39.23 | 42.87 | 46.5 | 50.14 | + | 0.08 | 36.23 | 37.57 | 41.11 | 44.64 | 48.24 | 51.83 | 55.42 | + | 0.09 | 42 | 43.35 | 46.87 | 50.37 | 53.93 | 57.47 | 61 | + | 0.1 | 48.11 | 49.46 | 52.96 | 56.42 | 59.93 | 63.42 | 66.91 | + | 0.11 | 54.58 | 55.92 | 59.41 | 62.82 | 66.28 | 69.72 | 73.15 | + | 0.12 | 61.43 | 62.76 | 66.23 | 69.58 | 73 | 76.39 | 79.76 | + | 0.13 | 68.68 | 70 | 73.44 | 76.74 | 80.11 | 83.44 | 86.75 | + | 0.14 | 76.36 | 77.68 | 81.07 | 84.32 | 87.63 | 90.9 | 94.16 | + | 0.15 | 84.49 | 85.8 | 89.16 | 92.33 | 95.59 | 98.81 | 102 | + | 0.16 | 93.12 | 94.41 | 97.72 | 100.82 | 104.02 | 107.18 | 110.31 | + | 0.17 | 102.27 | 103.54 | 106.79 | 109.82 | 112.96 | 116.06 | 119.12 | + | 0.18 | 111.97 | 113.23 | 116.41 | 119.35 | 122.43 | 125.46 | 128.46 | + | 0.19 | 122.26 | 123.5 | 126.61 | 129.45 | 132.47 | 135.44 | 138.37 | + | 0.2 | 133.19 | 134.4 | 137.42 | 140.17 | 143.12 | 146.03 | 148.89 | + + +??? note "Argon (Ar) — Ross et al. (1986) (isotherme à 273 K ; volume molaire → pression)" + + | Vₘ [cm³/mol] | P [GPa] (273 K) | + |---|---| + | 19 | 1.6 | + | 18 | 2.1 | + | 17 | 2.8 | + | 16 | 3.8 | + | 15 | 5.3 | + | 14 | 7.5 | + | 13 | 10.7 | + | 12 | 15.5 | + | 11 | 22.9 | + | 10 | 34.7 | + | 9 | 54 | + | 8 | 86.8 | + | 7 | 145.3 | + | 6 | 256 | + | 5 | 484.1 | + | 4.5 | 689.2 | + + +??? note "Plomb (Pb) — Strässle et al. (2014) (paramètres dépendant de la température)" + + a₀(T), B(T), B′(T) sont interpolés linéairement en T, puis l'EOS de Vinet est évaluée. + + **Tableau du module de compressibilité** + + | T [K] | B [GPa] | B′ | + |---|---|---| + | 0 | 48.3298 | 5.4511 | + | 20 | 48.2387 | 5.4542 | + | 40 | 47.9462 | 5.4644 | + | 60 | 47.5019 | 5.4801 | + | 80 | 47 | 5.4979 | + | 100 | 46.4875 | 5.5165 | + | 120 | 45.9743 | 5.5353 | + | 140 | 45.4578 | 5.5545 | + | 160 | 44.9356 | 5.5742 | + | 180 | 44.4073 | 5.5945 | + | 200 | 43.8743 | 5.6152 | + | 220 | 43.3386 | 5.6364 | + | 240 | 42.8019 | 5.658 | + | 260 | 42.2659 | 5.6799 | + | 280 | 41.7317 | 5.7021 | + | 300 | 41.2 | 5.7245 | + + **Tableau du paramètre de maille ambiant** + + | T [K] | a₀ [Å] | + |---|---| + | 0 | 4.91366 | + | 5 | 4.9137 | + | 10 | 4.91378 | + | 15 | 4.91391 | + | 20 | 4.9141 | + | 25 | 4.91436 | + | 30 | 4.91469 | + | 35 | 4.91508 | + | 40 | 4.91552 | + | 45 | 4.91601 | + | 50 | 4.91654 | + | 55 | 4.9171 | + | 60 | 4.91768 | + | 65 | 4.91828 | + | 70 | 4.9189 | + | 75 | 4.91952 | + | 80 | 4.92014 | + | 85 | 4.92077 | + | 90 | 4.9214 | + | 95 | 4.92203 | + | 100 | 4.92267 | + | 105 | 4.9233 | + | 110 | 4.92394 | + | 115 | 4.92457 | + | 120 | 4.92521 | + | 125 | 4.92585 | + | 130 | 4.9265 | + | 135 | 4.92714 | + | 140 | 4.92779 | + | 145 | 4.92844 | + | 150 | 4.92909 | + | 155 | 4.92975 | + | 160 | 4.93041 | + | 165 | 4.93108 | + | 170 | 4.93174 | + | 175 | 4.93241 | + | 180 | 4.93308 | + | 185 | 4.93376 | + | 190 | 4.93444 | + | 195 | 4.93511 | + | 200 | 4.9358 | + | 205 | 4.93648 | + | 210 | 4.93717 | + | 215 | 4.93785 | + | 220 | 4.93854 | + | 225 | 4.93923 | + | 230 | 4.93993 | + | 235 | 4.94062 | + | 240 | 4.94131 | + | 245 | 4.94201 | + | 250 | 4.9427 | + | 255 | 4.9434 | + | 260 | 4.9441 | + | 265 | 4.9448 | + | 270 | 4.9455 | + | 275 | 4.94619 | + | 280 | 4.94689 | + | 285 | 4.9476 | + | 290 | 4.9483 | + | 295 | 4.949 | + | 300 | 4.9497 | + | 305 | 4.9504 | + | 310 | 4.9511 | diff --git a/docs/src/fr/6-fitting-diffraction-peaks.md b/docs/src/fr/6-fitting-diffraction-peaks.md new file mode 100644 index 0000000..4b644b8 --- /dev/null +++ b/docs/src/fr/6-fitting-diffraction-peaks.md @@ -0,0 +1,133 @@ + +# Ajustement des pics de diffraction + +L'outil `Fitting diffraction peaks` ajuste les pics d'un profil de diffraction avec une fonction appropriée, déduit la distance interréticulaire (valeur d) à partir de la position 2θ de chaque pic, puis affine les paramètres de maille par moindres carrés. Il se lance depuis la barre d'outils de la fenêtre principale. + +![Fenêtre complète de l'ajustement des pics](../assets/cap-fr-auto/FormFitting.png) + +## Déroulement de base + +1. Sélectionnez le cristal cible dans la liste des cristaux (en mode multi-profils, sélectionnez aussi le profil sur lequel vous voulez travailler). +2. Dans la fenêtre principale, faites glisser les raies de diffraction avec la souris pour qu'elles recouvrent les pics mesurés aussi précisément que possible. +3. Choisissez les indices des raies de diffraction que vous souhaitez ajuster dans la liste des pics de diffraction (une liste à cases à cocher). +4. Dès qu'un nombre suffisant d'indices indépendants est choisi pour que le calcul par moindres carrés soit résoluble, les paramètres de maille les plus probables apparaissent, avec leurs erreurs, dans le panneau `Optimized cell constants` (paramètres de maille optimisés) en bas à droite. +5. Appuyez sur `Apply to the crystal` (appliquer au cristal) pour répercuter les paramètres de maille affinés sur le cristal dans le programme principal. + +!!! note "Vérification et sélection d'un cristal" + La liste des cristaux reflète celle de la fenêtre principale. Pour que l'ajustement prenne effet, le cristal cible doit être à la fois coché et sélectionné. + +## Liste des cristaux + +![Liste des cristaux](../assets/cap-fr-auto/FormFitting.groupBox1.png) + +La liste des cristaux en haut à gauche contient les mêmes cristaux que la fenêtre principale. Le cristal que vous cochez et sélectionnez ici devient la cible de l'ajustement. Voir [Paramètres du cristal](3-crystal-parameter.md) pour plus de détails. + +## Liste des pics de diffraction + +![Liste des pics de diffraction](../assets/cap-fr-auto/FormFitting.groupBox5.png) + +Les raies de diffraction du cristal sélectionné sont listées ici. Cocher la case d'une ligne fait de cette raie de diffraction une cible d'ajustement. La liste contient les colonnes suivantes. + +| Colonne | Contenu | +| --- | --- | +| `Check` | Inclure ou non la raie dans l'ajustement | +| `PeakColor` | Couleur d'affichage | +| `Crystal` | Nom du cristal | +| `HKL` | Indices de réflexion | +| `Calc X` | Position calculée de la raie de diffraction | +| `Func` | Fonction de pic utilisée | +| `X` | Position du pic obtenue par ajustement | +| `X Err` | Erreur de la position du pic | +| `FWHM` | Largeur à mi-hauteur | +| `Intensity` | Intensité du pic | +| `Weight` | Poids dans l'ajustement par moindres carrés | +| `R` | Indice de résidu de l'ajustement | + +Les boutons situés sous la liste exportent les résultats. + +- `Copy to clipborad`: Copie le tableau dans le presse-papiers. Il peut être collé directement dans Excel et les applications similaires. +- `Save as CSV`: Enregistre le tableau sous forme de fichier `.csv`. `Effective digit` règle le nombre de décimales. +- `Clear peaks`: Efface les résultats de l'ajustement. + +## Fitting option (options d'ajustement) + +![Options d'ajustement](../assets/cap-fr-auto/FormFitting.groupBox3.png) + +Vous effectuez ici les réglages détaillés utilisés lors de l'ajustement des profils de pic. + +### Search Range / Initial FWHM + +![Search Range et Initial FWHM](../assets/cap-fr-auto/FormFitting.groupBox3.groupBox2.png) + +- `Search Range` (plage de recherche): Définit la plage sur laquelle l'ajustement est effectué. Autrement dit, la région située dans ±Search Range autour de la position calculée de la raie de diffraction est prise comme cible d'ajustement pour ce pic. +- `Initial FWHM` (FWHM initiale): Spécifie la largeur à mi-hauteur initiale de la fonction de profil. Elle sert de valeur de départ pour la convergence des moindres carrés. + +Appuyer sur `Apply to all` (appliquer à tous) applique les réglages actuels à toutes les raies de diffraction en une seule fois. + +### Peak function (fonction de pic) + +Sélectionne la fonction de pic utilisée pour l'ajustement. + +| Fonction de pic | Contenu | +| --- | --- | +| `Simple Search` | N'effectue aucun ajustement de fonction ; reconnaît le point le plus intense dans ±Search Range autour de la position calculée de la raie de diffraction comme la position du pic. | +| `Symmetric Pseudo Voigt` | Ajuste avec une fonction pseudo-Voigt symétrique gauche-droite. | +| `Symmetric Pearson VII` | Ajuste avec une fonction Pearson VII symétrique gauche-droite. | +| `Split Pseudo Voigt` | Ajuste avec une fonction pseudo-Voigt asymétrique (split) gauche-droite. | +| `Split Pearson VII` | Ajuste avec une fonction Pearson VII asymétrique (split) gauche-droite. | + +!!! tip "Fonction recommandée" + Sauf raison particulière, `Symmetric Pseudo Voigt` est recommandée en raison de sa stabilité supérieure. + +La fonction pseudo-Voigt est une combinaison linéaire d'une gaussienne \(G(x)\) et d'une lorentzienne \(L(x)\) avec un paramètre de mélange \(\eta\), donnée par : + +$$ +\mathrm{pV}(x) = \eta\, L(x) + (1-\eta)\, G(x), \qquad 0 \le \eta \le 1 +$$ + +où \(\eta\) est la fraction de la composante lorentzienne. La forme split représente un profil asymétrique en prenant des paramètres tels que la FWHM indépendamment à gauche et à droite de la position du pic. + +### Pattern Decomposition (décomposition du diagramme) + +![Décomposition du diagramme](../assets/cap-fr-auto/FormFitting.groupBox3.flowLayoutPanelPatternDecomposition.png) + +Lorsque les Search Range de deux raies de diffraction sélectionnées ou plus se chevauchent, cette option choisit s'il faut effectuer une décomposition du diagramme (ajustement simultané des pics qui se chevauchent). + +- `in each crystal` (pour chaque cristal): Effectue la décomposition du diagramme indépendamment pour chaque cristal. +- `between crystals` (entre les cristaux): Effectue la décomposition du diagramme sur l'ensemble des cristaux. + +## Optimized cell constants (paramètres de maille optimisés) + +![Panneau des paramètres de maille optimisés](../assets/cap-fr-auto/FormFitting.groupBox4.png) + +Dès qu'un nombre suffisant d'indices indépendants est choisi pour que le calcul par moindres carrés devienne résoluble, ce panneau affiche les paramètres de maille les plus probables \(a, b, c, \alpha, \beta, \gamma\) et le volume \(V\), chacun avec son erreur (`±`). + +!!! note "À propos de l'affichage NA" + Lorsque les degrés de liberté sont insuffisants — c'est-à-dire lorsque les degrés de liberté sont égaux au nombre de pics ajustés, ou lorsqu'un paramètre de maille donné n'a aucun degré de liberté — `NA` est affiché à la place d'une erreur. Choisir suffisamment de réflexions indépendantes permet de calculer les erreurs. + +- `Apply to the crystal` (appliquer au cristal): Répercute les paramètres de maille affinés sur le cristal sélectionné dans le programme principal. +- `Copy to Clipboard` (copier dans le presse-papiers): Copie les paramètres de maille optimisés dans le presse-papiers. +- `Reset take off angle`: Réinitialise l'angle de take-off. + +## Remove fitted peaks (suppression des pics ajustés) + +Ceci soustrait les pics ajustés du profil et produit le profil résiduel sous forme de nouveau profil. Saisissez le nom de destination dans `New profile name` (nom du nouveau profil) et appuyez sur `Remove fitted peaks` (supprimer les pics) pour effectuer la soustraction. C'est utile pour vérifier le fond continu ou la séparation des pics qui se chevauchent. + +## Outils associés (Send d-values) + +Appuyer sur `Send d-values to CellFinder && AtomicPositionFinder` envoie les valeurs d obtenues par l'ajustement vers les outils d'analyse suivants, qui peuvent eux aussi être lancés depuis la barre d'outils. + +### Cell Finder + +![Cell Finder](../assets/cap-fr-auto/FormCellFinder.png) + +`Cell Finder` recherche la maille élémentaire (paramètres de maille) qui explique un ensemble de positions de pics mesurées (une liste de valeurs d), en remontant à partir de ces positions. Il sert à indexer des échantillons inconnus. + +### Atomic Position Finder + +![Atomic Position Finder](../assets/cap-fr-auto/FormAtomicPositionFinder.png) + +`Atomic Position Finder` recherche les positions atomiques dans une structure cristalline à partir de grandeurs telles que les intensités des réflexions observées. + +!!! tip "Identification d'un échantillon inconnu" + Après avoir déterminé les paramètres de maille avec `Cell Finder`, enregistrez ce cristal dans la liste des cristaux, et vous pourrez affiner davantage les paramètres de maille avec l'ajustement par moindres carrés de cet outil. diff --git a/docs/src/fr/7-sequential-analysis.md b/docs/src/fr/7-sequential-analysis.md new file mode 100644 index 0000000..28a98c7 --- /dev/null +++ b/docs/src/fr/7-sequential-analysis.md @@ -0,0 +1,121 @@ + +# Analyse séquentielle + +![Fenêtre Analyse séquentielle](../assets/cap-fr-auto/FormSequentialAnalysis.png) + +`Analyse séquentielle` exécute le même ajustement de pics, tour à tour, sur de nombreux profils chargés, puis rassemble les résultats par grandeur. Elle est conçue pour une série de profils acquis pendant qu'une condition telle que la température, la pression ou le temps évolue : elle traite l'ensemble de la série en une seule fois et tabule, dans son propre onglet, les résultats de 2θ, de distance interréticulaire (valeur d), de FWHM, d'intensité, de paramètres de maille, de pression et de l'équation de Singh (analyse de contrainte uniaxiale / de déformation du réseau) pour chaque raie de diffraction. + +Utilisez le bouton `Analyse séquentielle` de la barre d'outils de la fenêtre principale pour ouvrir et fermer cette fenêtre. + +!!! note "Partagé avec [Ajustement des pics de diffraction](6-fitting-diffraction-peaks.md)" + L'analyse séquentielle partage sa configuration d'ajustement avec la fenêtre `Ajustement des pics de diffraction`. Ouvrez d'abord la fenêtre `Ajustement des pics de diffraction`, sélectionnez le cristal cible et cochez les raies de diffraction (pics) que vous souhaitez ajuster. Si ces éléments ne sont pas préparés lorsque vous appuyez sur `Exécuter`, un message vous invite à le faire. + +## Procédure de base + +1. Chargez l'ensemble de la série de profils mesurés sous la condition variable (au moins quatre profils sont requis). +2. Ouvrez la fenêtre [Ajustement des pics de diffraction](6-fitting-diffraction-peaks.md), choisissez le cristal cible et cochez les raies de diffraction que vous voulez analyser. La fonction d'ajustement et la plage de recherche que vous y définissez sont réutilisées par l'analyse séquentielle. +3. Réglez éventuellement le numéro de départ, la boucle, le facteur de tolérance et les options d'enregistrement automatique (voir ci-dessous). +4. Appuyez sur `Exécuter`. Chaque profil chargé est activé tour à tour, un ajustement par moindres carrés est exécuté et les résultats s'accumulent dans chaque onglet. +5. Examinez chaque onglet et importez les données dans un tableur (Excel, etc.) à l'aide de `Copier` ou `Enregistrer`. + +La progression et le temps écoulé sont affichés dans la barre d'état en bas de la fenêtre, sous la forme `... % completed. Elapsed time: ... sec`. Lorsque l'analyse se termine, les résultats de 2θ, de distance interréticulaire (valeur d), de FWHM et d'intensité sont copiés ensemble dans le presse-papiers. + +!!! tip "Deux ajustements par profil" + Pour obtenir une convergence stable, l'ajustement par moindres carrés est exécuté deux fois pour chaque profil avant que le résultat ne soit enregistré. + +## Options d'analyse + +Les commandes autour du bouton `Exécuter` régissent la plage d'analyse et le traitement des valeurs aberrantes. + +| Option | Description | +| --- | --- | +| `Exécuter l'analyse à partir du numéro spécifié (note : le premier est 0)` | Lorsqu'elle est cochée, l'analyse démarre à partir du numéro de profil défini dans la case de droite au lieu du premier profil. Le premier profil porte le numéro 0. | +| `Boucle` | En démarrant à partir d'un numéro, traite également les profils antérieurs ignorés (0 … départ − 1) après avoir atteint la fin, en bouclant de sorte que toute la série soit analysée. Disponible uniquement lorsque le numéro de départ est activé. | +| `Facteur de tolérance (sortie NaN si la variation de volume dépasse la valeur lors de l'analyse séquentielle)` | Lorsqu'il est coché, rejette un ajustement (sortie `NaN` pour cette ligne) lorsque le volume de maille affiné varie de plus que la valeur (en %) à droite par rapport à la valeur initiale. Cela élimine automatiquement les valeurs aberrantes causées par un ajustement défaillant. | + +## Onglets de sortie + +Chaque onglet est une table pour une grandeur de sortie. Chaque ligne correspond à un profil (le nom du profil), et chaque colonne correspond à une raie de diffraction sélectionnée (indice hkl, ou `Peak No.` pour un flexible crystal). Les tables sont conservées sous forme de texte séparé par des tabulations et sont converties en valeurs séparées par des virgules (CSV) lorsque vous les `Copier` ou les `Enregistrer`. + +### 2θ (°) + +![Onglet 2θ](../assets/cap-fr-auto/FormSequentialAnalysis.tabControl.tabPage2theta.png) + +La position de pic ajustée, en 2θ (degrés), pour chaque profil et chaque raie de diffraction. + +### distance interréticulaire (Å) + +![Onglet distance interréticulaire](../assets/cap-fr-auto/FormSequentialAnalysis.tabControl.tabPageDspacing.png) + +La distance interréticulaire d, en Å, calculée à partir de chaque position de pic. Elle est obtenue à partir de la longueur d'onde et de 2θ par \( d = \dfrac{\lambda}{2\sin\theta} \). + +### FWHM (°) + +![Onglet FWHM](../assets/cap-fr-auto/FormSequentialAnalysis.tabControl.tabPageFWHM.png) + +La largeur à mi-hauteur (FWHM) de chaque pic, en degrés 2θ, ce qui permet de suivre l'évolution de la largeur des pics. + +### Intensité + +![Onglet intensité](../assets/cap-fr-auto/FormSequentialAnalysis.tabControl.tabPageIntensity.png) + +L'intensité intégrée (aire) de chaque pic, utile pour suivre les variations d'intensité qui accompagnent les transitions de phase ou les changements de texture. + +### Paramètres de maille (Å, °) + +![Onglet paramètres de maille](../assets/cap-fr-auto/FormSequentialAnalysis.tabControl.tabPageCellConstants.png) + +Le volume de maille élémentaire affiné `V`, les arêtes de maille `A`, `B`, `C` (Å), les angles axiaux `Alpha`, `Beta`, `Gamma` (°) et l'erreur estimée de chacun (les colonnes `_err`) pour chaque profil. + +### Pression (GPa) + +![Onglet pression](../assets/cap-fr-auto/FormSequentialAnalysis.tabControl.tabPagePressure.png) + +La pression dérivée des paramètres de maille de chaque profil à l'aide d'une [équation d'état](5-equation-of-states.md). Lorsqu'un étalon de pression tel que Gold, Pt, NaCl (B1/B2), MgO, Corundum, Ar, Re, Mo ou Pb est sélectionné dans la fenêtre `Equation of State`, une colonne apparaît par chercheur (par échelle publiée). Lorsqu'aucun étalon n'est sélectionné, la pression est calculée à partir de l'équation d'état attribuée au cristal cible. + +### Équation de Singh + +![Onglet équation de Singh](../assets/cap-fr-auto/FormSequentialAnalysis.tabControl.tabPageSingh.png) + +Les résultats de l'analyse de contrainte uniaxiale / de déformation du réseau de Singh. Le nombre final de chaque nom de profil est interprété comme l'angle d'azimut \( \psi \) (degrés), et pour chaque réflexion la relation azimut-d est ajustée par moindres carrés (Levenberg–Marquardt). Pour chaque réflexion, elle fournit la distance interréticulaire sans contrainte `d0`, l'azimut de déformation maximale `Ψmax` et une grandeur proportionnelle à la contrainte `t/6Ghkl` (le rapport de la contrainte différentielle \( t \) au module de cisaillement \( G_{hkl} \)). Les courbes ajustées sont également tracées dans le graphique de l'onglet. + +!!! note "Quand l'équation de Singh s'applique" + Cet onglet fonctionne sur une série en « mode analyse de contrainte » dont les noms de profil se terminent par `...-whole`. Chaque nom de profil doit porter un angle d'azimut comme jeton final (par exemple `...-30`). Pour une série ordinaire, cet onglet n'est pas mis à jour. + +La distance interréticulaire dépendante de l'azimut exprimée par l'équation de Singh est approximativement + +$$ d(\psi) = d_0 \left[ 1 + \alpha - 3\,\alpha \left( 1 - \frac{\lambda^2}{4 d^2} \right) \cos^2(\psi - \psi_{\max}) \right] $$ + +où \( \alpha \) correspond à `t/6Ghkl` et \( \psi_{\max} \) est l'azimut de déformation maximale. + +## Exportation des résultats + +| Action | Description | +| --- | --- | +| `Copier` | Copie l'onglet actuellement affiché dans le presse-papiers au format CSV (séparé par des virgules). | +| `Enregistrer` | Enregistre l'onglet actuellement affiché sous forme de fichier CSV (nom de fichier choisi dans une boîte de dialogue). | + +### Enregistrement automatique + +Chaque onglet possède une case à cocher `Enreg. auto.` afin que la grandeur correspondante soit écrite automatiquement dans un fichier CSV après `Exécuter`. La destination est affichée dans `Répertoire d'enregistrement` et choisie avec le bouton `Définir`. Le nom de fichier est construit à partir de la partie commune des noms de profil, avec un suffixe par grandeur : `_2theta.csv`, `_d.csv`, `_fwhm.csv`, `_intensity.csv`, `_cell.csv`, `_pressure.csv` ou `_Singh.csv`. + +!!! tip "Définir le dossier de destination" + Si l'enregistrement automatique est coché mais que le dossier de destination n'est pas défini (n'existe pas), une boîte de dialogue de sélection de dossier s'ouvre lorsque vous appuyez sur `Exécuter`. + +## Utilisation depuis une macro + +Chaque sortie de l'analyse séquentielle est également accessible depuis une macro (script Python). Celles-ci correspondent à la classe `PDI.Sequential` dans [Macro](8-macro.md). + +| Fonction de macro | Onglet correspondant | +| --- | --- | +| `PDI.Sequential.Open()` / `Close()` | Ouvrir / fermer la fenêtre | +| `PDI.Sequential.Execute()` | Lancer l'analyse séquentielle | +| `PDI.Sequential.GetCSV_2theta()` | 2θ | +| `PDI.Sequential.GetCSV_D()` | distance interréticulaire (valeur d) | +| `PDI.Sequential.GetCSV_FWHM()` | FWHM | +| `PDI.Sequential.GetCSV_Intensity()` | Intensité | +| `PDI.Sequential.GetCSV_CellConstants()` | Paramètres de maille | +| `PDI.Sequential.GetCSV_Pressure()` | Pression | +| `PDI.Sequential.GetCSV_Singh()` | Équation de Singh | + +Chaque `GetCSV_...()` renvoie l'onglet correspondant sous forme de chaîne CSV. `PDI.Sequential.Directory` lit/définit le dossier de destination, et en le combinant avec `PDI.File.SaveText(...)` vous écrivez les résultats dans des fichiers. Voir [Macro](8-macro.md) pour plus de détails. diff --git a/docs/src/fr/8-macro.md b/docs/src/fr/8-macro.md new file mode 100644 index 0000000..eb48dd9 --- /dev/null +++ b/docs/src/fr/8-macro.md @@ -0,0 +1,247 @@ + +# Macro + +La plupart des opérations de PDIndexer peuvent être automatisées grâce à la fonction **Macro**. Les macros sont des scripts Python écrits en [IronPython](https://ironpython.net/) (une implémentation de Python qui s'exécute sur .NET), édités et exécutés dans une fenêtre d'éditeur de macros dédiée. Utilisez-les pour automatiser des tâches répétitives, traiter par lots plusieurs fichiers et exporter en masse des résultats vers des fichiers CSV ou image. + +![Fenêtre de l'éditeur de macros](../assets/cap-fr-auto/FormMacro.png) + +!!! note "Connaissances de base en Python" + Les macros acceptent directement la syntaxe Python standard (boucles `for`, `if`/`else`, listes, fonctions, etc.). Cette page n'explique pas le langage Python lui-même. Les fonctionnalités propres à PDIndexer sont appelées via l'objet `PDI` décrit ci-dessous. + +## Ouvrir l'éditeur de macros + +Dans la barre de menus de la fenêtre principale, choisissez **Macro → Éditeur** pour ouvrir la fenêtre de l'éditeur de macros (intitulée `Macro`). + +Les macros créées et enregistrées dans l'éditeur sont également listées par leur nom sous le menu **Macro**, ce qui vous permet de les exécuter directement depuis le menu. La liste des macros est enregistrée automatiquement à la fermeture de PDIndexer et restaurée au lancement suivant. + +## Disposition de la fenêtre de l'éditeur + +La fenêtre de l'éditeur se compose des parties suivantes. + +| Partie | Description | +| --- | --- | +| Liste des macros (à gauche) | Une liste des noms de macros enregistrées. Cliquez sur une entrée pour charger cette macro dans l'éditeur à droite. | +| Éditeur de code (au centre) | La zone où vous saisissez le script Python. Il prend en charge une gouttière de numéros de ligne, l'indentation automatique, la complétion de saisie (auto-complétion) et les info-bulles de fonctions. | +| Tableau de référence des fonctions | Un tableau de toutes les fonctions disponibles sous `PDI`. Double-cliquez sur une cellule pour insérer le nom de cette fonction dans le code à la position du curseur. | +| Panneau de débogage (à droite) | Affiche les noms et les valeurs des variables au point courant pendant l'exécution pas à pas. | +| Barre d'état | Affiche la position actuelle du curseur (`Line` / `Col`). | + +### Boutons d'opération de la liste + +Utilisez les boutons suivants pour modifier la liste des macros. + +| Bouton | Action | +| --- | --- | +| `Add` | Ajoute le code actuel à la liste sous le nom saisi dans le champ de nom (demande confirmation d'écrasement si le nom existe déjà). | +| `Replace` | Remplace la macro sélectionnée dans la liste par le code actuel. | +| `Delete` | Supprime de la liste la macro sélectionnée. | +| `↑` / `↓` | Déplace la macro sélectionnée vers le haut ou vers le bas dans la liste. | +| `Show samples` | Bascule l'affichage des macros d'exemple intégrées (voir ci-dessous). | + +!!! tip "Enregistrement et chargement" + Les macros peuvent être enregistrées dans des fichiers `.mcr` individuels et chargées depuis ceux-ci. Faites glisser et déposez un fichier `.mcr` sur la fenêtre de l'éditeur pour en charger le contenu. Appuyer sur `Ctrl+S` après l'édition écrase la macro actuellement sélectionnée. + +## Exécuter une macro + +Exécutez la macro à l'aide des boutons situés en bas de l'éditeur de code. + +| Bouton | Action | +| --- | --- | +| `Run macro` | Exécute la macro normalement, jusqu'au bout. | +| `Step by step` | Exécute la macro une ligne à la fois. Elle s'arrête avant chaque ligne et affiche les valeurs des variables courantes dans le panneau de débogage à droite. | +| `Next step (F10)` | Passe à la ligne suivante pendant l'exécution pas à pas (la touche `F10` fonctionne aussi). | +| `Stop` | Interrompt l'exécution. L'interruption n'est effective que pendant l'exécution en mode `Step by step`. | + +!!! warning "print() n'est pas disponible" + L'éditeur de macros n'a pas de console de sortie standard, donc la sortie de `print()` n'est pas affichée. Pour inspecter les valeurs des variables, exécutez la macro en mode `Step by step` et observez l'évolution des valeurs dans le panneau de débogage. + +### Macros d'exemple + +Cocher le bouton `Show samples` affiche dans la liste les macros d'exemple intégrées (en lecture seule). Les exemples sont affichés dans la langue d'interface actuelle (anglais/japonais). Utilisez-les comme référence lorsque vous écrivez vos propres macros. Les exemples intégrés sont : + +| Nom | Contenu | +| --- | --- | +| 01. Basic loop and if | Bases des boucles `for` et de `if`/`else` | +| 02. Math functions | Utilisation du module `math` (`pi`, `sin`, `sqrt`, `exp`, `log`, etc.) | +| 03. Drawing view setup | Réglage de la plage d'affichage avec `PDI.Drawing.SetBounds` | +| 04. Load profiles and crystals | `PDI.File.ReadProfiles` / `ReadCrystals` | +| 05. Inspect crystal cell constants | Lecture des constantes de maille, du volume et de la pression via `PDI.Crystal` | +| 06. Scan crystal list | Parcours de l'ensemble de `PDI.CrystalList` | +| 07. Average multiple profiles | `PDI.ProfileOperator.Average` | +| 08. Fitting workflow | Une séquence complète de `PDI.Fitting` | +| 09. Sequential analysis and export | Exécution de `PDI.Sequential` et export CSV | +| 10. Save metafile series per profile | Enregistrement en masse d'un EMF par profil | + +!!! note "Le module math est pré-importé" + `import math` est exécuté automatiquement au démarrage de l'éditeur, vous pouvez donc utiliser directement le module `math`, par exemple `math.sqrt(2)`, sans instruction `import` explicite. + +--- + +## Référence des fonctions + +Toutes les fonctionnalités propres à PDIndexer sont appelées via les classes situées sous l'objet racine `PDI`. `PDI` est déjà disponible dans la portée de la macro, aucun `import` n'est donc nécessaire. + +Chaque tableau ci-dessous est transcrit à partir des attributs `[Help]` du code source. La même liste apparaît dans le tableau de référence des fonctions à l'intérieur de la fenêtre de l'éditeur ainsi que dans [la section 6 du manuel web](https://yseto.net/soft/pdi/pdi_06). + +!!! note "Notation" + Dans la colonne signature, `(get/set)` désigne une propriété en lecture/écriture et `(get)` une propriété en lecture seule. Un argument avec `= value` est un argument par défaut et peut être omis. + +### PDI (racine) + +| Membre | Signature | Description | +| --- | --- | --- | +| `Sleep` | `Sleep(int millisec)` | Met en pause l'exécution de la macro pendant le nombre de millisecondes indiqué. | +| `Obj` | `Obj (get/set)` | Obtient/Définit les objets transmis depuis un autre programme (arguments inter-processus). | + +### PDI.File — Entrées/sorties de fichiers + +| Membre | Signature | Description | +| --- | --- | --- | +| `GetDirectoryPath` | `GetDirectoryPath(string filename = "")` | Obtient un chemin de répertoire (avec une barre oblique inverse finale). Si `filename` est omis, une boîte de dialogue de sélection de dossier s'ouvre. Sinon, la partie répertoire de `filename` est renvoyée. | +| `GetFileName` | `GetFileName()` | Ouvre une boîte de dialogue de sélection de fichier et renvoie le chemin complet du fichier choisi. Renvoie une chaîne vide si l'utilisateur annule. | +| `GetFileNames` | `GetFileNames()` | Ouvre une boîte de dialogue de fichiers à sélection multiple et renvoie les chemins complets des fichiers choisis. Renvoie un tableau vide si l'utilisateur annule. | +| `ReadProfiles` | `ReadProfiles(string filename)` | Lit les données de profil depuis le fichier indiqué. Si `filename` est omis (ou n'existe pas), une boîte de dialogue de sélection de fichier s'ouvre. | +| `SaveProfiles` | `SaveProfiles(string filename)` | Enregistre les données de profil dans le fichier indiqué. Si `filename` est omis, une boîte de dialogue d'enregistrement s'ouvre. | +| `ReadCrystals` | `ReadCrystals(string filename)` | Lit les données de cristal depuis le fichier indiqué. Si `filename` est omis (ou n'existe pas), une boîte de dialogue de sélection de fichier s'ouvre. | +| `SaveCrystals` | `SaveCrystals(string filename)` | Enregistre les données de cristal dans le fichier indiqué. Si `filename` est omis, une boîte de dialogue d'enregistrement s'ouvre. | +| `SaveMetafile` | `SaveMetafile(string filename)` | Enregistre le motif actuel sous forme de métafichier Windows (`.emf`). Si `filename` est omis, une boîte de dialogue d'enregistrement s'ouvre. | +| `SaveText` | `SaveText(string text, string filename)` | Enregistre le contenu textuel indiqué dans un fichier `.txt`. Si `filename` est omis, une boîte de dialogue d'enregistrement s'ouvre. | + +### PDI.Drawing — Vue de dessin + +| Membre | Signature | Description | +| --- | --- | --- | +| `MaxX` | `MaxX (get/set)` | Obtient/Définit la limite supérieure de l'axe X (la plus grande valeur que l'axe peut prendre, pas la vue actuelle). | +| `MinX` | `MinX (get/set)` | Obtient/Définit la limite inférieure de l'axe X (la plus petite valeur que l'axe peut prendre, pas la vue actuelle). | +| `MaxY` | `MaxY (get/set)` | Obtient/Définit la limite supérieure de l'axe Y (la plus grande valeur que l'axe peut prendre, pas la vue actuelle). | +| `MinY` | `MinY (get/set)` | Obtient/Définit la limite inférieure de l'axe Y (la plus petite valeur que l'axe peut prendre, pas la vue actuelle). | +| `EndX` | `EndX (get/set)` | Obtient/Définit le bord droit (fin) de l'axe X dans la vue de dessin actuelle. | +| `StartX` | `StartX (get/set)` | Obtient/Définit le bord gauche (début) de l'axe X dans la vue de dessin actuelle. | +| `EndY` | `EndY (get/set)` | Obtient/Définit le bord supérieur (fin) de l'axe Y dans la vue de dessin actuelle. | +| `StartY` | `StartY (get/set)` | Obtient/Définit le bord inférieur (début) de l'axe Y dans la vue de dessin actuelle. | +| `SetBounds` | `SetBounds(double startX, double endX, double startY, double endY)` | Définit la vue de dessin en donnant les quatre bords (StartX, EndX, StartY, EndY). | + +### PDI.Crystal — Cristal sélectionné + +Les constantes de maille `CellA`–`CellC` sont en \( \mathrm{\AA} \), et `CellAlpha`–`CellGamma` sont en degrés (deg). + +| Membre | Signature | Description | +| --- | --- | --- | +| `CellVolume` | `CellVolume (get)` | Obtient le volume de maille (\( \mathrm{\AA}^3 \)) du cristal sélectionné. Renvoie 0 si aucun cristal n'est sélectionné. | +| `Pressure` | `Pressure(double volume = 0)` | Obtient la pression (GPa) du cristal sélectionné calculée à partir de son EOS. Si `volume` vaut 0 (par défaut), le volume de maille actuel est utilisé. | +| `Name` | `Name (get/set)` | Obtient/Définit le nom du cristal sélectionné. | +| `CellA` | `CellA (get/set)` | Obtient/Définit la constante de maille a (\( \mathrm{\AA} \)) du cristal sélectionné. | +| `CellB` | `CellB (get/set)` | Obtient/Définit la constante de maille b (\( \mathrm{\AA} \)) du cristal sélectionné. | +| `CellC` | `CellC (get/set)` | Obtient/Définit la constante de maille c (\( \mathrm{\AA} \)) du cristal sélectionné. | +| `CellAlpha` | `CellAlpha (get/set)` | Obtient/Définit la constante de maille alpha (deg) du cristal sélectionné. | +| `CellBeta` | `CellBeta (get/set)` | Obtient/Définit la constante de maille beta (deg) du cristal sélectionné. | +| `CellGamma` | `CellGamma (get/set)` | Obtient/Définit la constante de maille gamma (deg) du cristal sélectionné. | + +### PDI.CrystalList — Liste des cristaux + +| Membre | Signature | Description | +| --- | --- | --- | +| `Open` | `Open()` | Ouvre la fenêtre 'Crystal List'. | +| `Close` | `Close()` | Ferme la fenêtre 'Crystal List'. | +| `Count` | `Count (get)` | Obtient le nombre total de cristaux dans la liste. | +| `SelectedName` | `SelectedName (get)` | Obtient le nom du cristal actuellement sélectionné. Renvoie une chaîne vide si aucun cristal n'est sélectionné. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Obtient/Définit l'index du cristal actuellement sélectionné. | +| `Select` | `Select(int index)` | Sélectionne le cristal à l'index indiqué. | +| `Check` | `Check(int index = -1, bool state = true)` | Coche ou décoche le cristal à l'index indiqué. Si `index` vaut -1, le cristal actuellement sélectionné est ciblé. | +| `Uncheck` | `Uncheck(int index = -1)` | Décoche le cristal à l'index indiqué. Si `index` vaut -1, le cristal actuellement sélectionné est décoché. | +| `GetCellVolume` | `GetCellVolume (get)` | Obtient le volume de maille (\( \mathrm{\AA}^3 \)) du cristal sélectionné. Identique à `PDI.Crystal.CellVolume` ; conservé pour la compatibilité ascendante. | + +### PDI.Profile — Profil sélectionné + +| Membre | Signature | Description | +| --- | --- | --- | +| `Comment` | `Comment (get/set)` | Obtient/Définit le texte de commentaire du profil actuellement sélectionné. | +| `Name` | `Name (get/set)` | Obtient/Définit le nom d'affichage du profil actuellement sélectionné. | + +### PDI.ProfileOperator — Arithmétique des profils + +Chaque profil est spécifié par son index dans la liste. `output` est le nom donné au profil résultant. + +| Membre | Signature | Description | +| --- | --- | --- | +| `Average` | `Average(int[] indices, string output)` | Calcule la moyenne des profils dont les index sont listés dans `indices` (par ex. `[1,3,5,9]`). `output` est le nom donné au profil résultant. | +| `AddTwoProfiles` | `AddTwoProfiles(int index1, int index2, string output)` | Calcule profile1 + profile2. Chaque profil est spécifié par son index. `output` est le nom donné au profil résultant. | +| `SubtractTwoProfiles` | `SubtractTwoProfiles(int index1, int index2, string output)` | Calcule profile1 − profile2. Chaque profil est spécifié par son index. `output` est le nom donné au profil résultant. | +| `MultiplyTwoProfiles` | `MultiplyTwoProfiles(int index1, int index2, string output)` | Calcule profile1 × profile2. Chaque profil est spécifié par son index. `output` est le nom donné au profil résultant. | +| `DivideTwoProfiles` | `DivideTwoProfiles(int index1, int index2, string output)` | Calcule profile1 ÷ profile2. Chaque profil est spécifié par son index. `output` est le nom donné au profil résultant. | + +### PDI.ProfileList — Liste des profils + +| Membre | Signature | Description | +| --- | --- | --- | +| `Open` | `Open()` | Ouvre la fenêtre 'Profile List'. | +| `Close` | `Close()` | Ferme la fenêtre 'Profile List'. | +| `DeleteAll` | `DeleteAll()` | Supprime tous les profils de la liste (sans boîte de dialogue de confirmation). | +| `Delete` | `Delete(int index)` | Supprime le profil à l'index indiqué. | +| `Count` | `Count (get)` | Obtient le nombre total de profils dans la liste. | +| `SelectedName` | `SelectedName (get)` | Obtient le nom du profil actuellement sélectionné. Renvoie une chaîne vide si aucun profil n'est sélectionné. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Obtient/Définit l'index du profil actuellement sélectionné. | +| `Select` | `Select(int index)` | Sélectionne le profil à l'index indiqué. | +| `Check` | `Check(int index = -1, bool state = true)` | Coche ou décoche le profil à l'index indiqué. Si `index` vaut -1, le profil actuellement sélectionné est ciblé. | +| `Uncheck` | `Uncheck(int index = -1)` | Décoche le profil à l'index indiqué. Si `index` vaut -1, le profil actuellement sélectionné est décoché. | +| `CheckAll` | `CheckAll()` | Coche tous les profils de la liste. | +| `UncheckAll` | `UncheckAll()` | Décoche tous les profils de la liste. | + +### PDI.Fitting — Ajustement des pics + +Pilote la fenêtre [Ajustement des pics de diffraction](6-fitting-diffraction-peaks.md). + +| Membre | Signature | Description | +| --- | --- | --- | +| `Open` | `Open()` | Ouvre la fenêtre 'Fitting peaks'. | +| `Close` | `Close()` | Ferme la fenêtre 'Fitting peaks'. | +| `Apply` | `Apply()` | Applique les constantes de maille optimisées au cristal sélectionné (équivalent à cliquer sur le bouton `Confirm` de la fenêtre d'ajustement). | +| `Check` | `Check(int index = -1, bool state = true)` | Coche ou décoche le plan réticulaire à l'index indiqué. Si `index` vaut -1, le plan actuellement sélectionné est ciblé. | +| `Uncheck` | `Uncheck(int index = -1)` | Décoche le plan réticulaire à l'index indiqué. Si `index` vaut -1, le plan actuellement sélectionné est décoché. | +| `Select` | `Select(int index)` | Sélectionne le plan réticulaire à l'index indiqué. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Obtient/Définit l'index du plan réticulaire actuellement sélectionné. | +| `Range` | `Range(double range)` | Définit la plage de recherche de pic pour le plan réticulaire actuellement sélectionné (dans la même unité que l'axe X). | + +### PDI.Sequential — Analyse séquentielle + +Pilote la fenêtre [Analyse séquentielle](7-sequential-analysis.md). Les accesseurs CSV renvoient les résultats de la dernière analyse séquentielle sous forme de chaîne CSV. + +| Membre | Signature | Description | +| --- | --- | --- | +| `Directory` | `Directory (get/set)` | Obtient/Définit le chemin de répertoire complet où les résultats de l'analyse séquentielle sont enregistrés. | +| `Open` | `Open()` | Ouvre la fenêtre 'Sequential Analysis'. | +| `Close` | `Close()` | Ferme la fenêtre 'Sequential Analysis'. | +| `Execute` | `Execute()` | Exécute l'analyse séquentielle sur tous les profils cochés. | +| `GetCSV_2theta` | `GetCSV_2theta()` | Obtient les résultats en 2-theta de la dernière analyse séquentielle sous forme de chaîne CSV. | +| `GetCSV_D` | `GetCSV_D()` | Obtient les résultats de distance interréticulaire (valeur d) de la dernière analyse séquentielle sous forme de chaîne CSV. | +| `GetCSV_FWHM` | `GetCSV_FWHM()` | Obtient les résultats de FWHM de la dernière analyse séquentielle sous forme de chaîne CSV. | +| `GetCSV_Intensity` | `GetCSV_Intensity()` | Obtient les résultats d'intensité des pics de la dernière analyse séquentielle sous forme de chaîne CSV. | +| `GetCSV_CellConstants` | `GetCSV_CellConstants()` | Obtient les résultats de constantes de maille de la dernière analyse séquentielle sous forme de chaîne CSV. | +| `GetCSV_Pressure` | `GetCSV_Pressure()` | Obtient les résultats de pression de la dernière analyse séquentielle sous forme de chaîne CSV. | +| `GetCSV_Singh` | `GetCSV_Singh()` | Obtient les résultats de l'équation de Singh de la dernière analyse séquentielle sous forme de chaîne CSV. | +| `AutoSave2theta` | `AutoSave2theta (get/set)` | Obtient/Définit si les résultats en 2-theta sont enregistrés automatiquement après chaque exécution d'analyse séquentielle. | +| `AutoSaveDspacing` | `AutoSaveDspacing (get/set)` | Obtient/Définit si les résultats de distance interréticulaire (valeur d) sont enregistrés automatiquement après chaque exécution d'analyse séquentielle. | +| `AutoSaveFWHM` | `AutoSaveFWHM (get/set)` | Obtient/Définit si les résultats de FWHM sont enregistrés automatiquement après chaque exécution d'analyse séquentielle. | +| `AutoSaveIntensity` | `AutoSaveIntensity (get/set)` | Obtient/Définit si les résultats d'intensité des pics sont enregistrés automatiquement après chaque exécution d'analyse séquentielle. | +| `AutoSaveCellConstants` | `AutoSaveCellConstants (get/set)` | Obtient/Définit si les résultats de constantes de maille sont enregistrés automatiquement après chaque exécution d'analyse séquentielle. | +| `AutoSavePressure` | `AutoSavePressure (get/set)` | Obtient/Définit si les résultats de pression sont enregistrés automatiquement après chaque exécution d'analyse séquentielle. | +| `AutoSaveSingh` | `AutoSaveSingh (get/set)` | Obtient/Définit si les résultats de l'équation de Singh sont enregistrés automatiquement après chaque exécution d'analyse séquentielle. | + +## Exemple de macro + +À titre d'exemple intégré, voici une macro qui exécute l'analyse séquentielle et enregistre les résultats au format CSV. + +```python +# Check all profiles, run sequential analysis, then obtain 2-theta / d-spacing / +# cell-constant / pressure results as CSV strings and save each to a file. +PDI.ProfileList.CheckAll() +PDI.Sequential.Open() +PDI.Sequential.Execute() +dir_path = PDI.File.GetDirectoryPath() +PDI.File.SaveText(PDI.Sequential.GetCSV_2theta(), dir_path + "seq_2theta.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_D(), dir_path + "seq_d.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_CellConstants(), dir_path + "seq_cell.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_Pressure(), dir_path + "seq_pressure.csv") +``` + +Vous pouvez parcourir les autres exemples à partir du bouton `Show samples` de l'éditeur. diff --git a/docs/src/fr/appendix/algorithms.md b/docs/src/fr/appendix/algorithms.md new file mode 100644 index 0000000..91da25d --- /dev/null +++ b/docs/src/fr/appendix/algorithms.md @@ -0,0 +1,247 @@ + +# Algorithmes + +Cette page présente les principaux algorithmes numériques utilisés en interne par PDIndexer. Il s'agit d'une version migrée et réorganisée du PDF explicatif (`PDIndexerAlgorithm.pdf`) qui était autrefois fourni avec la distribution. L'objectif est de transmettre *ce qui est minimisé et comment cela est résolu* plutôt qu'une rigueur mathématique complète. + +Trois sujets sont abordés : + +1. [Affinement des paramètres de maille](#lattice-refinement) — moindres carrés linéaires +2. [Ajustement des pics](#peak-fitting) — moindres carrés non linéaires par la méthode de Marquardt, et les fonctions de profil +3. [Dérivation de la spline cubique](#cubic-spline) — courbe de fond continu + +Pour la théorie des équations d'état (EOS), voir [Équations d'état](../5-equation-of-states.md). + +--- + +## Affinement des paramètres de maille {#lattice-refinement} + +### Moindres carrés linéaires généralisés + +Étant donné \( n \) jeux d'observations \( (X^1_1, X^2_1, \dots, X^m_1, Z_1),\ (X^1_2, X^2_2, \dots, X^m_2, Z_2),\ \dots,\ (X^1_n, X^2_n, \dots, X^m_n, Z_n) \), l'ajustement de l'équation d'observation linéaire + +$$Z = a^1 X^1 + a^2 X^2 + \dots + a^m X^m$$ + +sur les \( m \) paramètres \( (a^1, a^2, \dots, a^m) \) s'obtient en minimisant la somme des carrés des résidus. Sous forme matricielle, + +$$ +\mathbf{a}=\begin{pmatrix}a^1\\ \vdots\\ a^m\end{pmatrix},\quad +X=\begin{pmatrix}X^1_1 & X^2_1 & \cdots & X^m_1\\ X^1_2 & X^2_2 & \cdots & X^m_2\\ \vdots & & & \vdots\\ X^1_n & X^2_n & \cdots & X^m_n\end{pmatrix},\quad +Y=\begin{pmatrix}Y_1\\ \vdots\\ Y_n\end{pmatrix},\quad +W=\begin{pmatrix}W_1 & 0 & \cdots & 0\\ 0 & W_2 & & \\ \vdots & & \ddots & \\ 0 & & & W_n\end{pmatrix} +$$ + +où \( W \) est une matrice diagonale de poids. La minimisation de la somme pondérée des carrés + +$$\Delta^2 = (X\mathbf{a}-Y)^{\mathsf{T}}\,W\,(X\mathbf{a}-Y)$$ + +en annulant sa dérivée par rapport à \( \mathbf{a} \), + +$$\delta\Delta^2 = 2\,\delta\mathbf{a}^{\mathsf{T}}\left(X^{\mathsf{T}}W X\,\mathbf{a} - X^{\mathsf{T}}W Y\right) = 0,$$ + +donne la solution + +$$\mathbf{a} = (X^{\mathsf{T}}W X)^{-1}\,X^{\mathsf{T}}W Y.$$ + +### Ajustement du tenseur métrique réciproque + +Pour l'affinement des paramètres de maille, l'équation d'observation dépend du système cristallin, mais dans le cas le plus général (triclinique), la relation entre la distance interréticulaire \( d \) et les indices \( (h,k,l) \), + +$$\left(\frac{1}{d}\right)^2 = h^2 a^{*2} + k^2 b^{*2} + l^2 c^{*2} + 2kl\,b^*c^*\cos\alpha^* + 2lh\,c^*a^*\cos\beta^* + 2hk\,a^*b^*\cos\gamma^*,$$ + +est traitée comme un modèle linéaire : + +$$ +\mathbf{a}=\begin{pmatrix}a^*a^*\\ b^*b^*\\ c^*c^*\\ 2b^*c^*\cos\alpha^*\\ 2c^*a^*\cos\beta^*\\ 2a^*b^*\cos\gamma^*\end{pmatrix},\quad +X=\begin{pmatrix}h_1h_1 & k_1k_1 & l_1l_1 & k_1l_1 & l_1h_1 & h_1k_1\\ \vdots & & & & & \vdots\\ h_nh_n & k_nk_n & l_nl_n & k_nl_n & l_nh_n & h_nk_n\end{pmatrix},\quad +Y=\begin{pmatrix}(1/d_1)^2\\ \vdots\\ (1/d_n)^2\end{pmatrix} +$$ + +où \( a^*, b^*, \dots \) sont les paramètres de maille réciproques. La résolution par les moindres carrés linéaires ci-dessus fournit les composantes du tenseur métrique réciproque, d'où découlent les paramètres de maille. + +### Choix des poids + +Le poids dépend de l'erreur. En supposant que l'erreur ne porte que sur l'angle de diffraction \( 2\theta \), la réponse de \( G = (1/d)^2 = 4\sin^2\theta/\lambda^2 \) à \( \theta \) est + +$$\frac{\partial G}{\partial\theta} = \frac{4\sin(2\theta)}{\lambda^2},$$ + +de sorte qu'une variation \( \delta\theta \) déplace \( (1/d)^2 \) de \( \dfrac{4\sin(2\theta)}{\lambda^2}\delta\theta \). Par conséquent, \( 1/\sin^2(2\theta) \) (l'inverse de l'erreur au carré) est un poids approprié pour \( (1/d)^2 \) : + +$$ +W=\begin{pmatrix} +1/\sin^2(2\theta_1) & 0 & \cdots & 0\\ +0 & 1/\sin^2(2\theta_2) & & \\ +\vdots & & \ddots & \\ +0 & & & 1/\sin^2(2\theta_n) +\end{pmatrix}. +$$ + +Ici, \( 1/\sin^2(2\theta) \) ne représente que le *rapport* des inverses des variances des points, et non leur valeur absolue, mais l'optimum est tout de même retrouvé : dans \( (X^{\mathsf{T}}W X)^{-1} X^{\mathsf{T}}W Y \), le facteur \( W \) apparaît deux fois, de sorte que l'échelle absolue s'annule. + +### Erreurs des paramètres + +Les erreurs (variances) de \( \mathbf{a} \) proviennent de la diagonale de \( (X^{\mathsf{T}}W X)^{-1} \), mais comme \( W \) n'a été fixé qu'à un rapport près, l'échelle absolue doit être déterminée séparément. À l'aide de la définition de la variance, + +$$N - P = \sum_{i=1}^{n}\frac{\delta_i^2}{s_i}$$ + +(\( N \) : nombre de données, \( P \) : nombre de paramètres, \( \delta_i \) : résidu de la \( i \)-ème donnée, \( s_i \) : variance de la \( i \)-ème donnée), l'échelle de la variance est fixée à partir des paramètres obtenus par + +$$s = \frac{\sum_{i=1}^{n}(\delta_i^2 w_i)}{N - P},$$ + +et sa racine carrée donne l'erreur. Il s'agit de l'erreur des paramètres de maille réciproques ; la convertir en erreur des paramètres de maille nécessite de propager l'erreur plus loin, ce qui est simple en principe. + +--- + +## Ajustement des pics {#peak-fitting} + +### Méthode de Marquardt + +PDIndexer ajuste les pics avec la **méthode de Marquardt** (Levenberg–Marquardt), un schéma itératif non linéaire semblable à la méthode de Newton. Elle allie convergence rapide et stabilité et trouve l'optimum avec une précision suffisante. + +Soit la fonction d'ajustement \( F = F(a_1, a_2, \dots, a_m, X) \) et le résidu aux paramètres initiaux \( \mathbf{a}^0 \) + +$$R = \sum_{i=1}^{n}\left[Y_i - F(\mathbf{a}^0, X_i)\right]^2.$$ + +On construit la matrice \( m\times m \) \( \alpha \) et le vecteur de dimension \( m \) \( \beta \) comme suit. Multiplier uniquement la diagonale par \( (1+\lambda) \) est l'idée clé de la méthode de Marquardt, \( \lambda \) contrôlant la stabilité et la vitesse de convergence : + +$$\alpha_{jk} = \sum_{i=1}^{n} w_i\,\frac{\partial F}{\partial a_j}\frac{\partial F}{\partial a_k}\quad(j\neq k),\qquad +\alpha_{jj} = (1+\lambda)\sum_{i=1}^{n} w_i\left(\frac{\partial F}{\partial a_j}\right)^2,$$ + +$$\beta_j = \sum_{i=1}^{n} w_i\left[Y_i - F(\mathbf{a}^0, X_i)\right]\frac{\partial F}{\partial a_j}.$$ + +Les paramètres sont mis à jour par + +$$\mathbf{a}' = \mathbf{a}^0 + \alpha^{-1}\boldsymbol{\beta}.$$ + +On calcule le nouveau résidu \( R' \) et : + +- si \( R' < R \), on accepte la mise à jour et on réduit \( \lambda \) (d'un facteur 0,1 à 0,5) ; +- si \( R' > R \), on rejette la mise à jour et on augmente \( \lambda \) (d'un facteur 2 à 10). + +On répète jusqu'à ce que la variation de \( R \) soit suffisamment faible. Lorsque \( \lambda \to 0 \), la méthode se rapproche de la méthode de Gauss–Newton à convergence quadratique ; pour de grandes valeurs de \( \lambda \), elle se rapproche de la descente la plus raide le long du gradient des résidus \( \nabla R \). En basculant continûment entre les deux via \( \lambda \), on obtient une convergence stable et rapide. + +### Fonctions de profil + +PDIndexer propose la **fonction Pseudo Voigt** (un mélange de gaussienne et de lorentzienne), la **fonction Pearson VII** (une fonction de densité de probabilité), et leurs extensions asymétriques **Split Pseudo Voigt** / **Split Pearson VII**. Pour la rapidité et la stabilité de convergence, Symmetric Pseudo Voigt est la fonction par défaut. Toutes les fonctions sont normalisées à une aire unité. + +**Symmetric Pseudo Voigt** + +$$f(x,\eta,H_k)=\frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4\left(\dfrac{x}{H_k}\right)^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot 2^{-4\left(\frac{x}{H_k}\right)^2}\right)$$ + +**Split Pseudo Voigt (Toraya 1990, modifié)** + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_h-\eta_l)(Z-1)}{(1+e^{A})(\eta_h+Z(1-\eta_h))}}\left(\eta_l\,\frac{1}{1+(1+e^{-A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_l)Z\cdot 2^{-4(1+e^{-A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x<0)$$ + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_l-\eta_h)(Z-1)}{(1+e^{-A})(\eta_h+Z(1-\eta_h))}}\left(\eta_h\,\frac{1}{1+(1+e^{A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_h)Z\cdot 2^{-4(1+e^{A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x>0)$$ + +**Symmetric Pearson VII** + +$$f(x,R,H_k)=\frac{2\sqrt{2^{1/R}-1}\,\Gamma(R)}{\sqrt{\pi}\,\Gamma(R-1/2)\,H_k}\left(1+4(2^{1/R}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R}$$ + +**Split Pearson VII (Toraya 1990, modifié)** + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{-A})^2(2^{1/R_l}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_l}\quad(x<0)$$ + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{A})^2(2^{1/R_h}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_h}\quad(x>0)$$ + +Les deux premières sont symétriques par rapport à \( x=0 \), tandis que les formes split changent de forme selon le signe de \( x \) pour exprimer l'asymétrie (telle qu'une traîne du côté des bas angles). En général, Pearson VII tend à donner le meilleur ajustement (résidu plus faible), tandis que Pseudo Voigt tend à converger plus stablement. + +#### Symboles + +| Symbole | Signification | +| --- | --- | +| \( H_k \) | largeur à mi-hauteur (FWHM) | +| \( \pi \) | la constante du cercle | +| \( \eta \) (\( \eta_l, \eta_h \)) | rapport de mélange lorentzien/gaussien (côté bas angle / haut angle pour les formes split) | +| \( \Gamma \) | fonction gamma | +| \( R \) (\( R_l, R_h \)) | exposant de Pearson | +| \( A \) | paramètre d'asymétrie | +| \( Z \) | constante de normalisation (\( \sqrt{\pi\ln 2} \)) | + +### Fonction d'ajustement avec fond continu + +En pratique, la fonction de profil \( f \) est étendue avec un fond continu linéaire : + +$$F(\theta,\Theta,B_1,B_2) = I\cdot f(\theta-\Theta) + B_1 + B_2(\theta-\Theta)$$ + +(\( I \) : intensité intégrée, \( B_1, B_2 \) : fond continu linéaire, \( \Theta \) : centre du pic, \( \theta \) : position observée). Dans une plage donnée, les paramètres sont variés par la méthode de Marquardt de manière à minimiser \( R = \sum (Y - F)^2 \). + +Les dérivées partielles de chaque fonction sont complexes ; la méthode de Marquardt utilise ces gradients analytiques. Des expressions représentatives sont données ci-dessous à titre de référence. + +??? note "Dérivées partielles de Symmetric Pseudo Voigt" + + En posant \( u = \dfrac{\theta-\Theta}{H_k} \), + + $$\frac{\partial F}{\partial I} = \frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4u^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \eta} = \frac{2I}{H_k\pi}\left(\frac{1}{1+4u^2}-\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial H_k} = -\frac{2I}{\pi}\left(\eta\,\frac{H_k^2-4(\theta-\Theta)^2}{\{H_k^2+4(\theta-\Theta)^2\}^2}+(1-\eta)\frac{\sqrt{\pi\ln 2}}{H_k^2}\,e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \theta} = \frac{16(\theta-\Theta)I}{H_k^3\pi}\left(\eta\,\frac{1}{(1+4u^2)^2}+(1-\eta)\ln 2\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)+B_2$$ + + $$\frac{\partial F}{\partial B_1} = 1,\qquad \frac{\partial F}{\partial B_2} = \theta-\Theta$$ + +??? note "Dérivées partielles de Pearson VII" + + Les dérivées simples par rapport à l'intensité et au fond continu (\( \partial F/\partial I,\ \partial F/\partial B_1,\ \partial F/\partial B_2 \)) sont omises. Le document original désigne l'exposant de Pearson à la fois par \( R \) et par \( m \) (la même quantité). En posant \( u = \dfrac{\theta-\Theta}{H_k} \), + + $$\frac{\partial F}{\partial \Theta} = \frac{8mI(\theta-\Theta)}{H_k^2}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial H_k} = \frac{8mI(\theta-\Theta)^2}{H_k^3}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial m} = \left(1+4(2^{1/R}-1)u^2\right)^{-R}\left(\frac{4\cdot 2^{1/R}(\theta-\Theta)^2\ln 2}{m\left(H_k^2+4(2^{1/R}-1)(\theta-\Theta)^2\right)} - \ln\!\left(1+4(2^{1/R}-1)u^2\right)\right)$$ + +--- + +## Dérivation de la spline cubique {#cubic-spline} + +PDIndexer utilise une courbe spline cubique pour tracer le fond continu. La forme réelle du fond continu ne peut pas être résolue exactement, mais le logiciel détecte automatiquement les régions sans pic et relie les points détectés par une spline pour former la courbe de fond continu. Une spline approche les données de manière uniforme, y compris leurs dérivées, et l'approximation s'améliore à mesure que les points de données sont rendus plus denses. + +Étant donné \( n \) points \( (X_1,Y_1), (X_2,Y_2), \dots, (X_{n-1},Y_{n-1}), (X_n,Y_n) \), on cherche une courbe qui est cubique sur chaque intervalle et se raccorde de façon lisse, de sorte que valeur, pente et courbure coïncident en chaque point (les deux intervalles d'extrémité \( \{-\infty, X_1\} \) et \( \{X_n, \infty\} \) étant pris linéaires). + +Soit la fonction sur l'intervalle \( \{X_{m-1}, X_m\} \) + +$$F_m = a_m X^3 + b_m X^2 + c_m X + d_m.$$ + +**Points intérieurs (\( 2 \le m \le n-1 \)).** La continuité de la valeur, de la dérivée première et de la dérivée seconde donne + +$$F_m(X_m) = a_m X_m^3 + b_m X_m^2 + c_m X_m + d_m = Y_m$$ + +$$F_{m+1}(X_m) = a_{m+1} X_m^3 + b_{m+1} X_m^2 + c_{m+1} X_m + d_{m+1} = Y_m$$ + +$$F_m'(X_m) = 3a_m X_m^2 + 2b_m X_m + c_m = F_{m+1}'(X_m) = 3a_{m+1} X_m^2 + 2b_{m+1} X_m + c_{m+1}$$ + +$$F_m''(X_m) = 6a_m X_m + 2b_m = F_{m+1}''(X_m) = 6a_{m+1} X_m + 2b_{m+1}$$ + +— soit **\( 4n-8 \) conditions**. + +**Début (\( m=1 \), l'intervalle d'extrémité gauche est linéaire) :** + +$$F_1(X_1) = c_1 X_1 + d_1 = Y_1$$ + +$$F_2(X_1) = a_2 X_1^3 + b_2 X_1^2 + c_2 X_1 + d_2 = Y_1$$ + +$$F_1'(X_1) = c_1 = F_2'(X_1) = 3a_2 X_1^2 + 2b_2 X_1 + c_2$$ + +$$F_1''(X_1) = F_2''(X_1) = 6a_2 X_1 + 2b_2 = 0$$ + +— **4 conditions**. La **fin (\( m=n \))** donne de même + +$$F_n(X_n) = a_n X_n^3 + b_n X_n^2 + c_n X_n + d_n = Y_n$$ + +$$F_{n+1}(X_n) = c_{n+1} X_n + d_{n+1} = Y_n$$ + +$$F_n'(X_n) = 3a_n X_n^2 + 2b_n X_n + c_n = F_{n+1}'(X_n) = c_{n+1}$$ + +$$F_n''(X_n) = 6a_n X_n + 2b_n = F_{n+1}''(X_n) = 0$$ + +— **4 conditions** supplémentaires. + +Au total, \( 4n \) conditions déterminent \( 4n \) inconnues, ce qui ramène le problème à un système d'équations simultanées. En l'écrivant sous forme matricielle et en l'inversant, on le résout aisément. + +--- + +## Pages associées + +- [6. Ajustement des pics de diffraction](../6-fitting-diffraction-peaks.md) — utilisation pratique +- [Équations d'état](../5-equation-of-states.md) — théorie EOS telle que les équations de Birch–Murnaghan et de Mie–Grüneisen diff --git a/docs/src/fr/appendix/file-formats.md b/docs/src/fr/appendix/file-formats.md new file mode 100644 index 0000000..74296fe --- /dev/null +++ b/docs/src/fr/appendix/file-formats.md @@ -0,0 +1,110 @@ + +# Formats de fichiers + +Les fichiers que PDIndexer lit et écrit se répartissent en trois groupes : **données de profil**, **listes de cristaux / structures cristallines** et **sortie graphique**. Toutes ces opérations d'entrée/sortie sont accessibles depuis le menu **Fichier** de la [fenêtre principale](../1-main-window.md). + +Cette page récapitule sous forme de tableau les extensions prises en charge, le sens des entrées/sorties et les remarques. + +--- + +## Données de profil + +### Lecture (Lire le(s) profil(s)) + +**Fichier → Lire le(s) profil(s)** permet de charger plusieurs fichiers à la fois. En plus du format propre à PDIndexer `pdi` / `pdi2`, il prend en charge divers formats texte et binaires d'angle/intensité (ou énergie/intensité) tels que le `csv` de WinPIP, le `chi` de Fit2D et le `ras` de Rigaku. Même les formats non listés ci-dessous peuvent généralement être lus : tout fichier texte ordinaire d'angle/intensité est traité par un analyseur générique de repli. + +| Extension | Origine / format | Remarques | +| --- | --- | --- | +| `pdi` / `pdi2` | Format natif de PDIndexer | Conserve le profil avec les informations qui lui sont associées (source du rayonnement, longueur d'onde, temps d'exposition, etc.). `pdi2` est la version actuelle. La boîte de dialogue Convertisseur de données n'est pas affichée lors de la lecture de ces fichiers. | +| `csv` | Sortie de WinPIP (séparé par des virgules : `angle,intensité`) | Importé via la boîte de dialogue Convertisseur de données, où vous précisez la signification de l'axe horizontal, la source du rayonnement et la longueur d'onde. | +| `tsv` | Séparé par des tabulations (`angle` `[TAB]` `intensité`) | Importé comme texte générique. | +| `chi` | Sortie de Fit2D | Les premières lignes d'en-tête sont ignorées ; les colonnes 2 et 4 des données à quatre colonnes sont prises comme angle et intensité. | +| `ras` | Format Rigaku | Format texte contenant également des informations sur l'instrument. | +| `nxs` | NeXus / HDF5 (SSD, détecteurs multiples) | Peut contenir plusieurs canaux (histogrammes) ; chacun est calibré en énergie et importé séparément. | +| `npd` | Profil EDX (SSD) | Lit `EGC0/1/2`, `2Theta`, `Live time`, etc. dans l'en-tête et convertit le numéro de canal en énergie. | +| `xbm` | Format binaire EDX (par ex. SP-8 BL04B2) | Les métadonnées telles que le nom de l'échantillon, les conditions de mesure et les coefficients de calibration EGC sont importées sous forme de commentaire. | +| `rpt` | Format Genie (SSD) | Lit l'angle de prise de vue, le temps d'exposition et l'EGC dans l'en-tête. | +| `xy` | Texte à deux colonnes calibré par pyFAI | Lit la longueur d'onde dans l'en-tête et importe l'angle et l'intensité. | +| `gsa` | Données GSAS (bloc `BANK`) | Importe les trois colonnes : angle, intensité, erreur. | +| Autre | Texte générique angle/intensité | Le délimiteur virgule / espace / tabulation est détecté automatiquement (via la boîte de dialogue Convertisseur de données). | + +!!! note "Charger plusieurs fichiers à la fois" + Lorsque vous sélectionnez et lisez plusieurs fichiers, après avoir confirmé les réglages du Convertisseur de données pour le premier fichier, un message vous demande si vous souhaitez réutiliser les mêmes réglages pour les fichiers restants. Choisir **Oui** traite le reste sans afficher la boîte de dialogue, ce qui accélère le chargement. + +### Boîte de dialogue Convertisseur de données + +Lorsque vous lisez un fichier autre que `pdi` / `pdi2` (`csv`, `chi`, `ras`, `nxs`, `npd`, `xbm`, `rpt`, `xy`, `gsa` et texte générique), la boîte de dialogue **Convertisseur de données** s'ouvre. C'est là que vous faites correspondre les colonnes numériques importées aux grandeurs physiques correctes utilisées en interne par PDIndexer. + +![Boîte de dialogue Convertisseur de données](../../assets/cap-fr-auto/FormDataConverter.png) + +La boîte de dialogue propose les réglages suivants. + +| Réglage | Description | +| --- | --- | +| Axe horizontal | La grandeur physique (2θ, énergie, distance interréticulaire, nombre d'onde, TOF, etc.) et l'unité représentées par la première colonne importée. | +| Source / longueur d'onde | Rayons X / neutrons / électrons, et la raie de rayons X caractéristique (Kα, etc.) ou la longueur d'onde. Cela détermine la conversion en distance interréticulaire et en 2θ. | +| Temps d'exposition (par pas) | Le temps d'exposition par pas en secondes. Utilisé pour l'affichage en CPS et la normalisation de l'intensité. | +| Pour les données SSD | Pour les données SSD (EDX) telles que `rpt` / `npd` / `xbm` / `nxs`, réglez les coefficients \(a_0, a_1, a_2\) qui convertissent le numéro de canal \(n\) en énergie \(E\). Lorsqu'il y a plusieurs détecteurs, vous pouvez activer/désactiver chacun d'eux et régler ses coefficients individuellement. | +| Seuil de basse énergie | Lorsque cette case est cochée, les points de données situés sous l'énergie spécifiée sont exclus à l'import. | + +Pour les données SSD, le numéro de canal \(n\) est converti en énergie \(E\) (en eV) par une calibration quadratique : + +$$ +E = a_0 + a_1\,n + a_2\,n^2 +$$ + +Lors de la lecture d'un texte générique (un format « autre »), la boîte de dialogue affiche le contenu réel du fichier dans une zone de texte afin que vous puissiez régler l'axe horizontal, la source du rayonnement, etc. tout en inspectant les données. Le délimiteur (virgule / espace / tabulation) et le nombre de lignes d'en-tête à ignorer au début sont détectés automatiquement. + +!!! tip "Surveiller le presse-papiers / un dossier" + Activer **Options → Surveiller le presse-papiers** permet à PDIndexer d'importer automatiquement les profils copiés depuis d'autres applications telles qu'IPAnalyzer. Activer **Surveiller le fichier** lit automatiquement les nouveaux fichiers `pdi` créés dans un dossier choisi. + +### Enregistrement et exportation + +**Fichier → Enregistrer le(s) profil(s)** enregistre tous les profils chargés au format natif `pdi2` de PDIndexer. + +**Fichier → Exporter le(s) profil(s) sélectionné(s)** écrit le profil sélectionné dans l'un des formats suivants. + +| Extension / format | Sens | Remarques | +| --- | --- | --- | +| `pdi2` | Sortie | Format natif de PDIndexer. Enregistre tous les profils en une seule fois. | +| `csv` | Sortie | Séparé par des virgules (angle, intensité). | +| `tsv` | Sortie | Séparé par des tabulations (angle et intensité séparés par une tabulation). | +| `gsa` (GSAS) | Sortie | Format GSAS pour l'analyse Rietveld. Vous pouvez en vérifier le contenu dans l'écran d'exportation ci-dessous. | + +#### Exportation au format GSAS + +Lorsque vous choisissez le format GSAS, un écran d'exportation apparaît pour vous permettre de vérifier ce qui sera écrit. La ligne 1 est le nom du profil, la ligne 2 est un en-tête `BANK 1 … CONST … FXYE`, et les lignes suivantes contiennent trois colonnes : angle, intensité et erreur. L'erreur est tirée des données d'erreur propres au profil lorsqu'elles sont présentes ; sinon, \(\sqrt{\text{intensity}}\) est utilisé. + +![Écran d'exportation GSAS](../../assets/cap-fr-auto/FormExportGSAS.png) + +!!! note "Mise à l'échelle de l'angle" + Pour les données ordinaires à dispersion angulaire, les valeurs d'angle sont écrites multipliées par 100 (la convention `CONST` de GSAS). Pour les données neutrons TOF, les valeurs sont écrites telles quelles, sans mise à l'échelle. + +--- + +## Listes de cristaux et structures cristallines + +Les listes de cristaux sont enregistrées et chargées sous forme de fichiers XML (extension `xml`). Les structures cristallines individuelles peuvent être importées depuis CIF / AMC. Voir [Paramètres du cristal](../3-crystal-parameter.md) pour plus de détails. + +| Opération (menu Fichier) | Extension | Sens | Remarques | +| --- | --- | --- | --- | +| Charger les cristaux (comme nouvelle liste) | `xml` | Entrée | Charge une liste de cristaux et remplace la liste actuelle (la liste actuelle est supprimée). | +| Charger les cristaux (et ajouter à la liste actuelle) | `xml` | Entrée | Charge une liste de cristaux et l'ajoute à la fin de la liste actuelle. | +| Enregistrer les cristaux | `xml` | Sortie | Enregistre la liste de cristaux actuelle dans un fichier. | +| Importer CIF, AMC... | `cif` / `amc` | Entrée | Ajoute des données de structure au format CIF ou AMC (AMCSD) à la liste de cristaux actuelle. | +| Exporter le cristal sélectionné en CIF | `cif` | Sortie | Enregistre le cristal sélectionné sous forme de fichier de données de structure CIF. | +| Rétablir les cristaux à l'état initial | — | — | Rétablit la liste de cristaux à son état par défaut tel qu'installé. | + +--- + +## Sortie du graphique (visualiseur de profils) + +Le profil actuellement affiché dans la fenêtre principale peut être copié dans le presse-papiers sous forme d'image ou enregistré sous forme de métafichier vectoriel. + +| Opération (menu Fichier) | Format | Sens | Remarques | +| --- | --- | --- | --- | +| Copier dans le presse-papiers (comme données Bitmap) | Bitmap | Presse-papiers | Copie le contenu du visualiseur dans le presse-papiers sous forme d'image bitmap. | +| Copier dans le presse-papiers (comme données Metafile) | Métafichier (vectoriel) | Presse-papiers | Copie le contenu du visualiseur dans le presse-papiers sous forme vectorielle. | +| Enregistrer comme métafichier | `emf` (EMF) | Sortie | Enregistre au format EMF (Enhanced Metafile). Comme il conserve les informations vectorielles et de police, le fichier `emf` enregistré peut être lu dans PowerPoint et Word. | + +En outre, **Mise en page**, **Aperçu avant impression** et **Imprimer** permettent d'imprimer directement la plage actuelle d'angles et d'intensités. diff --git a/docs/src/fr/appendix/runtime-and-installation.md b/docs/src/fr/appendix/runtime-and-installation.md new file mode 100644 index 0000000..8f79931 --- /dev/null +++ b/docs/src/fr/appendix/runtime-and-installation.md @@ -0,0 +1,72 @@ + +# Environnement d'exécution et installation + +Cette page décrit comment installer PDIndexer ainsi que l'environnement recommandé pour un fonctionnement confortable. + +## Installation + +Téléchargez la dernière version depuis la page des releases GitHub. + +- Téléchargement : + +La méthode recommandée est l'installateur MSI. Téléchargez `PDIndexer-setup.msi` (x64) et double-cliquez dessus pour démarrer l'installation. Sous Windows on Arm (par exemple les PC Snapdragon), téléchargez plutôt `PDIndexer-setup_arm64.msi`. + +Si l'installation MSI est bloquée sur un PC Windows administré, utilisez comme solution de rechange le paquet ZIP sans installation. Téléchargez le ZIP portable (`PDIndexer-v..zip` pour x64, ou `PDIndexer-v._arm64.zip` pour Arm), extrayez le dossier complet vers un emplacement accessible en écriture par l'utilisateur, puis exécutez `PDIndexer.exe` depuis le dossier extrait. N'exécutez pas `PDIndexer.exe` directement depuis l'afficheur du ZIP. + +!!! note "À propos de l'avertissement de protection de Windows" + Lorsque vous exécutez un logiciel de recherche non signé fraîchement téléchargé, Windows peut afficher un avertissement SmartScreen (« Windows a protégé votre ordinateur »). Si cela se produit, cliquez sur **Informations complémentaires**, puis choisissez **Exécuter quand même** pour continuer. + +!!! note "À propos du paquet ZIP sans installation" + Le paquet ZIP est conçu comme une solution de rechange pour les environnements où l'installation MSI, l'approbation d'un administrateur ou l'installation séparée du .NET Desktop Runtime sont difficiles. Il ne s'agit pas d'un dossier de paramètres entièrement autonome : PDIndexer continue de stocker les paramètres utilisateur et les données par défaut copiées dans le dossier AppData de l'utilisateur courant, et peut stocker des options propres à chaque utilisateur sous `HKEY_CURRENT_USER\Software\Crystallography\PDIndexer`. + +## Configuration d'exécution requise + +Le runtime suivant est requis lorsque PDIndexer est installé à partir de l'installateur MSI. + +| Élément | Exigence | +| --- | --- | +| OS | Windows (64 bits, x64 ou Arm64) | +| Runtime | `.NET Desktop Runtime 10.0` (le **Desktop Runtime**, pas le simple **.NET Runtime** ; sous Windows on Arm, la version **Arm64**) | + +!!! warning "Choisissez le Desktop Runtime" + La page de téléchargement propose deux produits : le « .NET Runtime » et le « .NET Desktop Runtime ». Comme PDIndexer est une application WinForms, veillez à installer le **.NET Desktop Runtime**. Le simple « .NET Runtime » seul ne permettra pas de lancer le programme. + +- Télécharger le runtime : + +Le paquet ZIP sans installation est autonome (self-contained) pour l'architecture correspondante (x64 ou Arm64) et ne nécessite pas d'installation séparée du .NET Desktop Runtime. + +!!! note "À propos de la version indiquée dans les anciens documents" + L'ancien manuel (docx) mentionne « .NET Desktop Runtime 6.0 ou ultérieur », mais la version actuelle de PDIndexer requiert **.NET 10.0**. Suivez l'exigence de la dernière version. + +## Environnement recommandé + +Certaines fonctionnalités de PDIndexer nécessitent des ressources de calcul importantes. Pour améliorer la vitesse, les calculs sont multithreadés autant que possible. Pour une utilisation confortable, un ordinateur présentant les caractéristiques hautes performances suivantes est recommandé. + +| Élément | Recommandé | +| --- | --- | +| OS | Windows 11 (Windows 10 ou ultérieur, 64 bits, fonctionne aussi) | +| RAM | 16 Go ou plus | +| CPU | 8 cœurs ou plus (efficace pour le calcul multithreadé) | + +!!! tip "Avantage du multithreading" + Les calculs de diagrammes de diffraction utilisant des structures cristallines, l'analyse séquentielle et les tâches similaires s'exécutent plus rapidement avec davantage de cœurs CPU. Plus votre CPU compte de cœurs, plus le temps d'attente de calcul est court. + +## Mises à jour (recherche de nouvelles versions) + +Depuis le menu **Aide** de la fenêtre principale, PDIndexer vous permet de mettre à jour vers la dernière version et de consulter les informations sur l'auteur. + +| Menu | Fonction | +| --- | --- | +| **Aide** ▸ **Rechercher des mises à jour** | Vérifie si une version plus récente a été publiée et met à jour le programme. | +| **Aide** ▸ **À propos de PDIndexer** | Affiche les informations de version et sur l'auteur. | + +Choisir **Aide** ▸ **À propos de PDIndexer** ouvre une fenêtre semblable à celle ci-dessous, où vous pouvez vérifier le numéro de version actuel et les informations sur l'auteur. + +![Fenêtre d'informations sur la version de PDIndexer](../../assets/cap-fr-auto/FormAboutMe.png) + +!!! tip "Mettez à jour régulièrement" + Des corrections de bogues et de nouvelles fonctionnalités sont ajoutées en continu. Exécutez **Aide** ▸ **Rechercher des mises à jour** de temps en temps pour garder PDIndexer à jour. + +## Licence + +PDIndexer est distribué sous la **licence MIT**. L'utilisation, la modification, la distribution et l'usage commercial sont librement autorisés, à condition que la mention de copyright et le texte de la licence soient inclus avec toute redistribution. Le logiciel est fourni sans garantie. diff --git a/docs/src/fr/appendix/troubleshooting.md b/docs/src/fr/appendix/troubleshooting.md new file mode 100644 index 0000000..b394c94 --- /dev/null +++ b/docs/src/fr/appendix/troubleshooting.md @@ -0,0 +1,62 @@ + +# Dépannage + +Si vous rencontrez un problème lors de l'utilisation de PDIndexer, vérifiez d'abord les points ci-dessous. La plupart des problèmes se résolvent en installant le runtime ou en revoyant un paramètre. + +## L'application ne démarre pas + +PDIndexer nécessite le **.NET Desktop Runtime 10.0**. Si le runtime n'est pas installé, une erreur peut s'afficher au démarrage, ou le programme peut se fermer sans rien faire. + +!!! warning "Solution" + Suivez [Runtime et installation](runtime-and-installation.md) pour installer le dernier **.NET Desktop Runtime 10.0** (x64), puis redémarrez PDIndexer. + +## La langue de l'interface ne change pas + +Vous pouvez changer la langue de l'interface depuis le menu **Options** ▸ **Langue**, en choisissant **English (need restart)** ou **Japanese (need restart)**. Cependant, un changement de langue ne prend effet qu'**après un redémarrage**. + +!!! note + Il est normal que l'affichage ne change pas immédiatement après avoir choisi une langue. Fermez PDIndexer et relancez-le. + +## Réinitialiser des paramètres corrompus + +Les positions des fenêtres, les réglages de couleur et diverses options sont enregistrés dans le registre. Si les paramètres deviennent corrompus et que le programme se comporte mal, vous pouvez effacer le registre pour revenir à l'état initial. + +1. Dans le menu, cochez **Options** ▸ **Effacer le registre (cocher et redémarrer)**. +2. Fermez PDIndexer. Tous les paramètres enregistrés sont effacés à la sortie. +3. Relancez PDIndexer ; il démarrera dans son état initial (par défaut). + +!!! warning + Cette opération efface tous les paramètres enregistrés, y compris la disposition des fenêtres et les options. Elle ne peut pas être annulée tant que vous n'avez pas redémarré et que les paramètres ne sont pas réinitialisés. + +## L'import depuis le presse-papiers d'IPAnalyzer / CSManager ne fonctionne pas + +Les profils et cristaux copiés dans des applications sœurs comme [IPAnalyzer](https://github.com/seto77/IPAnalyzer) et [CSManager](https://github.com/seto77/CSManager) peuvent être importés automatiquement dans PDIndexer via le presse-papiers. Si rien n'est importé, la surveillance du presse-papiers est peut-être désactivée. + +- Vérifiez que **Options** ▸ **Surveiller le presse-papiers** est activé dans le menu. +- Lorsque cette option est activée, les profils/cristaux copiés depuis d'autres applications sont lus automatiquement. + +!!! tip + Si vous souhaitez lire automatiquement les fichiers `.pdi` nouvellement créés dans un dossier spécifique, utilisez **Options** ▸ **Surveiller le fichier**. + +## Les rapports d'intensité ne sont pas calculés + +Pour calculer les intensités théoriques de diffraction, la structure cristalline doit contenir des **positions atomiques (coordonnées atomiques)**. Si les positions atomiques ne sont pas saisies, les positions des pics (valeurs \(d\)) peuvent toujours être calculées, mais pas les rapports d'intensité. + +!!! note "Solution" + Dans [Paramètres du cristal](../3-crystal-parameter.md), saisissez l'élément, les coordonnées et l'occupation de chaque atome. Une fois les positions atomiques saisies, les rapports d'intensité sont calculés à partir du facteur de structure. + +## L'ajustement renvoie des paramètres de maille NA (non disponibles) + +Lors de l'affinement des paramètres de maille par ajustement des pics, un nombre insuffisant de réflexions indépendantes peut laisser les paramètres de maille indéterminés, et le résultat peut être indiqué comme NA (non disponible). + +- Selon le système cristallin, vous devez fournir suffisamment de réflexions pour que le nombre de paramètres de maille indépendants puisse être déterminé (par exemple, seulement \(a\) pour le cubique, mais six valeurs \(a, b, c, \alpha, \beta, \gamma\) pour le triclinique). +- Si les réflexions sont linéairement dépendantes (biaisées vers une seule direction), certains paramètres de maille ne peuvent pas être déterminés. Incluez des réflexions d'orientations différentes. + +!!! note "Solution" + Consultez [Ajustement des pics de diffraction](../6-fitting-diffraction-peaks.md) et assurez-vous que l'ajustement inclut suffisamment de réflexions indépendantes. + +## Toujours pas résolu + +Pour les problèmes que les étapes ci-dessus ne résolvent pas, ou pour les bogues reproductibles et les demandes de fonctionnalités, veuillez les signaler sur le suivi des problèmes GitHub. Si possible, incluez les étapes pour reproduire, le fichier que vous avez utilisé et une capture d'écran. + +- Suivi des problèmes : diff --git a/docs/src/fr/index.md b/docs/src/fr/index.md new file mode 100644 index 0000000..1c2b06b --- /dev/null +++ b/docs/src/fr/index.md @@ -0,0 +1,56 @@ + + +# Manuel PDIndexer + +**PDIndexer** est une application Windows gratuite, sous licence MIT, pour analyser les diagrammes de diffraction de poudre unidimensionnels (rayons X de laboratoire / synchrotron, neutrons TOF). Elle affiche les profils mesurés, superpose les raies de diffraction calculées à partir des structures cristallines, traite et corrige les profils, ajuste les pics pour affiner les paramètres de maille par la méthode des moindres carrés, et estime la pression à partir des équations d'état des matériaux étalons. + +![Fenêtre principale de PDIndexer](../assets/cap-fr-auto/FormMain.png) + +## Trouver par objectif + +| Objectif | Commencer ici | Étapes suivantes principales | +|------|------------|-----------------| +| Charger et afficher un profil mesuré | [2. Profils de diffraction](2-pattern-profiles.md) | [1. Fenêtre principale](1-main-window.md), [Formats de fichier](appendix/file-formats.md) | +| Identifier les phases en superposant des cristaux connus | [3. Paramètres du cristal](3-crystal-parameter.md) | [2. Profils de diffraction](2-pattern-profiles.md) | +| Traiter / corriger un profil | [4. Paramètres du profil](4-profile-parameter.md) | [3. Paramètres du cristal](3-crystal-parameter.md) | +| Ajuster les pics et affiner les paramètres de maille | [6. Ajustement des pics de diffraction](6-fitting-diffraction-peaks.md) | [3. Paramètres du cristal](3-crystal-parameter.md) | +| Estimer la pression à partir d'un matériau étalon | [5. Équations d'état](5-equation-of-states.md) | [6. Ajustement des pics de diffraction](6-fitting-diffraction-peaks.md) | +| Traiter par lot une série de profils | [7. Analyse séquentielle](7-sequential-analysis.md) | [8. Macro](8-macro.md) | +| Automatiser des tâches avec des scripts | [8. Macro](8-macro.md) | [7. Analyse séquentielle](7-sequential-analysis.md) | + +## Sommaire + +- [0. Présentation](0-overview.md) — ce que fait PDIndexer et ses principales fonctionnalités +- [1. Fenêtre principale](1-main-window.md) — disposition, menus, barre d'outils, listes de profils/cristaux +- [2. Profils de diffraction](2-pattern-profiles.md) — données de profil, formats pris en charge, chargement +- [3. Paramètres du cristal](3-crystal-parameter.md) — affichage des raies de diffraction, informations sur le cristal, base de données +- [4. Paramètres du profil](4-profile-parameter.md) — traitement des profils, réglages d'axes, opérateurs +- [5. Équations d'état](5-equation-of-states.md) — pression à partir de l'EOS d'un matériau étalon +- [6. Ajustement des pics de diffraction](6-fitting-diffraction-peaks.md) — ajustement des pics et affinement de la maille +- [7. Analyse séquentielle](7-sequential-analysis.md) — analyse par lot sur une série de profils +- [8. Macro](8-macro.md) — script IronPython et référence des fonctions + +### Annexe + +- [Environnement d'exécution et installation](appendix/runtime-and-installation.md) +- [Formats de fichier](appendix/file-formats.md) +- [Dépannage](appendix/troubleshooting.md) + +## Démarrage rapide + +1. Téléchargez et installez depuis les [Releases](https://github.com/seto77/PDIndexer/releases/latest), puis lancez *PDIndexer*. +2. Ouvrez un profil mesuré (glissez-déposez un fichier, ou collez un profil copié depuis [IPAnalyzer](https://github.com/seto77/IPAnalyzer)). +3. Ajoutez des cristaux connus depuis la base de données intégrée (ou importez un fichier CIF/AMC) pour superposer leurs raies de diffraction. +4. Ajustez les pics pour affiner les paramètres de maille, ou estimez la pression à partir de l'équation d'état d'un matériau étalon. + +## Configuration requise + +| Élément | Exigence | +|------|-------------| +| OS | Windows avec le [.NET Desktop Runtime 10.0](https://dotnet.microsoft.com/download/dotnet/10.0) (**et non** le .NET Runtime) | +| Recommandé | Windows 10/11 64 bits, 16 Go de mémoire ou plus, processeur 8 cœurs ou plus | + +Voir [Environnement d'exécution et installation](appendix/runtime-and-installation.md) pour plus de détails. + +!!! note + Le code source, les versions et le suivi des problèmes sont sur [GitHub](https://github.com/seto77/PDIndexer). PDIndexer est distribué sous la [licence MIT](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md). diff --git a/docs/src/index.md b/docs/src/index.md deleted file mode 100644 index ab0dcba..0000000 --- a/docs/src/index.md +++ /dev/null @@ -1,55 +0,0 @@ - -# PDIndexer Manual - -**PDIndexer** is a free, MIT-licensed Windows application for analyzing one-dimensional powder diffraction patterns (laboratory / synchrotron X-ray, neutron TOF). It displays measured profiles, overlays calculated diffraction lines from crystal structures, processes and calibrates profiles, fits peaks to refine lattice constants by least squares, and estimates pressure from the equations of state of standard materials. - -![PDIndexer main window](assets/cap-en-auto/FormMain.png) - -## Find by goal - -| Goal | Start here | Main next steps | -|------|------------|-----------------| -| Load and display a measured profile | [2. Pattern profiles](en/2-pattern-profiles.md) | [1. Main window](en/1-main-window.md), [File formats](en/appendix/file-formats.md) | -| Identify phases by overlaying known crystals | [3. Crystal parameter](en/3-crystal-parameter.md) | [2. Pattern profiles](en/2-pattern-profiles.md) | -| Process / calibrate a profile | [4. Profile parameter](en/4-profile-parameter.md) | [3. Crystal parameter](en/3-crystal-parameter.md) | -| Fit peaks and refine lattice constants | [6. Fitting diffraction peaks](en/6-fitting-diffraction-peaks.md) | [3. Crystal parameter](en/3-crystal-parameter.md) | -| Estimate pressure from a standard material | [5. Equation of states](en/5-equation-of-states.md) | [6. Fitting diffraction peaks](en/6-fitting-diffraction-peaks.md) | -| Batch-process a series of profiles | [7. Sequential analysis](en/7-sequential-analysis.md) | [8. Macro](en/8-macro.md) | -| Automate tasks with scripts | [8. Macro](en/8-macro.md) | [7. Sequential analysis](en/7-sequential-analysis.md) | - -## Contents - -- [0. Overview](en/0-overview.md) — what PDIndexer does and its main features -- [1. Main window](en/1-main-window.md) — layout, menus, toolbar, profile/crystal lists -- [2. Pattern profiles](en/2-pattern-profiles.md) — profile data, supported formats, loading -- [3. Crystal parameter](en/3-crystal-parameter.md) — diffraction-line display, crystal information, database -- [4. Profile parameter](en/4-profile-parameter.md) — profile processing, axis settings, operators -- [5. Equation of states](en/5-equation-of-states.md) — pressure from standard-material EOS -- [6. Fitting diffraction peaks](en/6-fitting-diffraction-peaks.md) — peak fitting and lattice refinement -- [7. Sequential analysis](en/7-sequential-analysis.md) — batch analysis over a profile series -- [8. Macro](en/8-macro.md) — IronPython scripting and function reference - -### Appendix - -- [Runtime and installation](en/appendix/runtime-and-installation.md) -- [File formats](en/appendix/file-formats.md) -- [Troubleshooting](en/appendix/troubleshooting.md) - -## Quick start - -1. Download and install from [Releases](https://github.com/seto77/PDIndexer/releases/latest), then launch *PDIndexer*. -2. Open a measured profile (drag & drop a file, or paste a profile copied from [IPAnalyzer](https://github.com/seto77/IPAnalyzer)). -3. Add known crystals from the built-in database (or import a CIF/AMC file) to overlay their diffraction lines. -4. Fit the peaks to refine lattice constants, or estimate pressure from a standard material's equation of state. - -## System requirements - -| Item | Requirement | -|------|-------------| -| OS | Windows with [.NET Desktop Runtime 10.0](https://dotnet.microsoft.com/download/dotnet/10.0) (**not** the .NET Runtime) | -| Recommended | 64-bit Windows 10/11, 16 GB or more memory, 8-core or higher CPU | - -See [Runtime and installation](en/appendix/runtime-and-installation.md) for details. - -!!! note - Source code, releases, and the issue tracker are on [GitHub](https://github.com/seto77/PDIndexer). PDIndexer is distributed under the [MIT License](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md). diff --git a/docs/src/it/0-overview.md b/docs/src/it/0-overview.md new file mode 100644 index 0000000..3495238 --- /dev/null +++ b/docs/src/it/0-overview.md @@ -0,0 +1,47 @@ + +# Panoramica + +![Finestra principale di PDIndexer](../assets/cap-it-auto/FormMain.png) + +PDIndexer è un'applicazione software per l'analisi di pattern di diffrazione da polveri di raggi X monodimensionali. Consente di visualizzare e analizzare profili di diffrazione ottenuti da strumenti di diffrazione da polveri di raggi X, da raggi X di sincrotrone misurati con ottica in trasmissione Debye-Scherrer e da misure di tempo di volo (TOF) di neutroni. + +Fornisce un insieme completo di strumenti per l'analisi della diffrazione da polveri, tra cui la visualizzazione sovrapposta di più profili, il confronto con le linee di diffrazione di cristalli noti, la calibrazione di temperatura e pressione rispetto a materiali standard, il fitting dei profili e il raffinamento ai minimi quadrati dei parametri reticolari. + +!!! note "Informazioni su questo manuale" + Questa pagina è solo una panoramica. Per istruzioni dettagliate su ciascuna funzione, consultare le pagine dedicate. + +## Funzioni principali + +PDIndexer offre le seguenti funzioni. + +| Funzione | Descrizione | +| --- | --- | +| Visualizzazione e confronto dei profili | Sovrapponi e confronta più profili di diffrazione. L'asse orizzontale (\(2\theta\) / \(d\) / \(q\)) e le scale dell'asse verticale possono essere commutati in modo flessibile. | +| Confronto con cristalli noti | Calcola le linee di diffrazione di cristalli noti e le sovrappone al profilo osservato per l'identificazione. Per i dettagli, vedi [Parametri del cristallo](3-crystal-parameter.md). | +| Calibrazione con materiali standard | Utilizzando equazioni di stato (EOS) come NaCl EOS e Pt EOS, stima temperatura e pressione dal volume di cella di un materiale standard. Per i dettagli, vedi [Equazione di stato (EOS)](5-equation-of-states.md). | +| Fitting dei picchi | Fitta la posizione, la larghezza a metà altezza (FWHM) e l'intensità dei picchi di diffrazione. Per i dettagli, vedi [Fitting](6-fitting-diffraction-peaks.md). | +| Raffinamento dei parametri reticolari | Raffina i parametri reticolari dalle posizioni dei picchi con i minimi quadrati. Il **Cell Finder** può anche cercare i parametri reticolari a partire dalle posizioni dei picchi. | +| Analisi sequenziale | Elabora in blocco una serie di file con la funzione **Analisi sequenziale**. Per i dettagli, vedi [Analisi sequenziale](7-sequential-analysis.md). | +| Importazione / esportazione | Importa strutture cristalline da file CIF e AMC ed esporta nei formati CSV, TSV e GSAS (Rietveld). | +| Caricamento automatico | Monitora gli appunti o una cartella per leggere automaticamente profili/cristalli copiati da altre app (ad es. IPAnalyzer) o file appena creati. | + +!!! tip "Dati supportati" + È possibile gestire un'ampia gamma di profili, inclusi quelli provenienti da strumenti di diffrazione da polveri di raggi X, raggi X di sincrotrone (ottica in trasmissione Debye-Scherrer) e misure di tempo di volo (TOF) di neutroni. + +## Licenza + +Questo software è distribuito con la **Licenza MIT** ([LICENSE.md](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md)). Chiunque è libero di utilizzare questo software gratuitamente, a condizione che vengano accettate le seguenti condizioni. + +- Puoi liberamente copiare, distribuire, modificare, ridistribuire versioni modificate, utilizzare a scopo commerciale, vendere a pagamento o comunque utilizzare il software in qualsiasi modo. +- In caso di ridistribuzione, includi l'avviso di copyright di questo software e il testo completo di questa licenza nel codice sorgente, oppure in un file di licenza separato allegato al codice sorgente. +- Questo software è fornito senza alcuna garanzia. L'autore non si assume alcuna responsabilità per eventuali problemi derivanti dall'uso di questo software. + +## Feedback + +Invia i tuoi commenti e le tue richieste tramite le [Issues](https://github.com/seto77/PDIndexer/issues) di GitHub. Il codice sorgente è pubblicato su [github.com/seto77/PDIndexer](https://github.com/seto77/PDIndexer). + +## Installazione e requisiti di sistema + +PDIndexer richiede un sistema operativo Windows in grado di eseguire il **.NET Desktop Runtime 6.0 o successivo**. Alcune funzioni richiedono risorse di calcolo consistenti; per migliorare la velocità vengono utilizzati il multithreading e l'accelerazione GPU. Per un uso confortevole, si consiglia un Windows 10/11 a 64 bit con 16 GB o più di memoria e una CPU a 8 core o più. + +Per i passaggi dettagliati di installazione e i requisiti di sistema, vedi [Ambiente di esecuzione e installazione](appendix/runtime-and-installation.md). diff --git a/docs/src/it/1-main-window.md b/docs/src/it/1-main-window.md new file mode 100644 index 0000000..c2ad4db --- /dev/null +++ b/docs/src/it/1-main-window.md @@ -0,0 +1,150 @@ + +# Finestra principale + +All'avvio del software compare la schermata mostrata di seguito. La finestra principale è composta dall'**area di disegno del profilo** centrale, dalla **barra dei menu** e dalla **barra degli strumenti (elenco delle funzioni)** in alto, dal menu a schede vicino alla parte superiore (`Asse orizzontale` / `Aspetto && Profilo singolo/multiplo`), dall'**elenco dei profili** in alto a destra e dall'**elenco dei cristalli** in basso a destra. + +![L'intera finestra principale di PDIndexer](../assets/cap-it-auto/FormMain.png) + +## Area di disegno del profilo + +Quest'area occupa la maggior parte della finestra e visualizza i profili spuntati nell'elenco dei profili. Quando un cristallo è selezionato nell'elenco dei cristalli, vengono tracciate anche le linee di diffrazione in corrispondenza delle posizioni dei picchi di diffrazione. + +### Operazioni con il mouse + +| Operazione | Azione | +| --- | --- | +| Trascinamento sinistro | Sposta le linee di diffrazione (modifica i parametri reticolari del cristallo) | +| Trascinamento destro | Ingrandisci | +| Clic destro | Riduci | +| Trascinamento centrale | Sposta la vista (pan) | + +Gli intervalli di disegno degli assi orizzontale e verticale possono essere modificati digitando i valori direttamente nelle caselle numeriche sopra l'area di disegno (`2θ:`, `d:`, `Int.:`, `q:`, ecc., le cui etichette dipendono dalla modalità dell'asse orizzontale selezionata). + +!!! tip + La modalità di visualizzazione dell'asse orizzontale (angolo, energia, distanza interplanare, ecc.) si commuta nella [scheda `Asse orizzontale`](#horizontal-axis-tab). Si tratta di un'impostazione di sola visualizzazione e non modifica i dati dell'asse orizzontale del profilo stesso. + +## Barra degli strumenti (elenco delle funzioni) + +Ogni pulsante della barra degli strumenti apre e chiude una finestra di analisi dedicata. + +| Pulsante | Funzione | Vedi | +| --- | --- | --- | +| `Parametri cristallo (C)` | Apre e chiude la finestra Parametri cristallo. | [Parametri del cristallo](3-crystal-parameter.md) | +| `Parametri profilo (P)` | Apre e chiude la finestra Parametri profilo. | [Parametri del profilo](4-profile-parameter.md) | +| `Equazione di stato (E)` | Apre e chiude la finestra Equazione di stato per stimare la pressione dal volume di cella di un materiale standard. | [Equazioni di stato](5-equation-of-states.md) | +| `Adattamento picchi di diffrazione (F)` | Apre e chiude la finestra Adattamento picchi per adattare i picchi di diffrazione (posizione, FWHM, intensità). | [Fitting dei picchi di diffrazione](6-fitting-diffraction-peaks.md) | +| `Cell Finder` | Apre e chiude la finestra Cell Finder per cercare i parametri reticolari dalle posizioni dei picchi. | — | +| `Analisi sequenziale` | Apre e chiude la finestra Analisi sequenziale per l'elaborazione in batch di una serie di file. | [Analisi sequenziale](7-sequential-analysis.md) | +| `Atomic Position Finder` | Apre e chiude la finestra Atomic Position Finder per cercare le posizioni atomiche dalle intensità di diffrazione. | — | +| `Analisi LPO` | Apre e chiude la finestra Analisi LPO (orientazione preferenziale del reticolo). | — | + +!!! note + Le finestre principali possono essere aperte e chiuse anche con le scorciatoie da tastiera: `Ctrl+Shift+C` (Parametri cristallo), `Ctrl+Shift+E` (Equazioni di stato), `Ctrl+Shift+F` (Parametri adattamento) e `Ctrl+Shift+D` (cambia modalità picco). + +## Barra dei menu + +### File + +| Voce | Descrizione | +| --- | --- | +| `Leggi profilo/i` | Legge i dati di profilo. Oltre al formato proprietario `pdi` / `pdi2` di questo software, è possibile leggere il `csv` prodotto da WinPIP, il `chi` prodotto da Fit2D e così via. Si possono leggere anche la maggior parte dei file memorizzati come testo angolo-intensità. | +| `Salva profilo/i` | Salva tutti i profili caricati nel formato `pdi2` di questo software. | +| `Esporta il/i profilo/i selezionato/i` | Esporta il/i profilo/i selezionato/i come file di dati separati da virgola (CSV), separati da tabulazione (TSV) o GSAS (Rietveld). | +| `Carica cristalli (come nuova lista)` | Carica un file di elenco cristalli (estensione `xml`). L'elenco dei cristalli attuale viene scartato. | +| `Carica cristalli (e aggiungi alla lista attuale)` | Carica un file di elenco cristalli (estensione `xml`) e lo aggiunge in coda all'elenco dei cristalli attuale. | +| `Salva cristalli` | Salva l'elenco dei cristalli attuale in un file (estensione `xml`). | +| `Importa CIF, AMC...` | Importa un file di dati strutturali in formato `cif` o `amc` e lo aggiunge all'elenco dei cristalli attuale. | +| `Esporta il cristallo selezionato in CIF` | Salva il cristallo selezionato come file di dati strutturali in formato `cif`. | +| `Ripristina i cristalli allo stato iniziale` | Ripristina l'elenco dei cristalli allo stato iniziale (predefinito). | +| `Imposta pagina` | Apre la finestra di impostazione pagina per la stampa. | +| `Anteprima di stampa` | Mostra un'anteprima di stampa del visualizzatore di profili. | +| `Stampa` | Stampa. L'intervallo di stampa corrisponde all'attuale intervallo di angolo e intensità. | +| `Copia negli appunti` | Copia il profilo attualmente disegnato negli appunti come dati bitmap o dati metafile (vettoriali). | +| `Salva come Metafile` | Salva il profilo attualmente disegnato in formato metafile. È supportato il formato EMF (Enhanced Meta File) e i file `*.emf` salvati possono essere aperti in PowerPoint e Word. | +| `Chiudi` | Chiude PDIndexer. | + +### Opzioni + +| Voce | Descrizione | +| --- | --- | +| `Suggerimento` | Se spuntato, visualizza i suggerimenti nella finestra principale. | +| `Monitora appunti` | Monitora gli appunti e importa automaticamente i dati di profilo/cristallo copiati da altre app (es. IPAnalyzer). | +| `Monitora file` | Monitora una cartella specificata e legge automaticamente i file di profilo `.pdi` appena creati. Scegli la cartella da monitorare dalla finestra di selezione o digitando direttamente il percorso. | +| `Cancella registro (spunta e riavvia)` | Se spuntato, cancella all'uscita tutte le impostazioni salvate dal registro (riavvia per reimpostare). | +| `Salva l'elenco dei cristalli alla chiusura` | Se spuntato, salva automaticamente l'elenco dei cristalli all'uscita e lo ricarica all'avvio. | + +### Macro + +`Editor` apre la finestra dell'editor delle macro. Per i dettagli sulla funzione macro di PDIndexer, vedi [Macro](8-macro.md). + +### Aiuto + +| Voce | Descrizione | +| --- | --- | +| `Informazioni` | Mostra il copyright, la versione e le informazioni sull'autore, oltre alla cronologia delle versioni. | +| `Aggiornamenti del programma` | Cerca online una versione più recente e, se disponibile, la scarica/installa. | +| `Suggerimento` | Mostra i suggerimenti d'uso (deprecato). | +| `Aiuto (web)` | Mostra questo manuale. | + +### Lingua + +Cambia la lingua dell'interfaccia. Attualmente sono supportati l'inglese (`English (need restart)`) e il giapponese (`Japanese (need restart)`). Dopo il cambio è necessario un riavvio. + +## Scheda Asse orizzontale {#horizontal-axis-tab} + +La scheda `Asse orizzontale` imposta la modalità di visualizzazione dell'asse. Le impostazioni qui presenti sono di sola visualizzazione e non hanno relazione con i dati effettivi dell'asse orizzontale (le informazioni effettive dell'asse orizzontale possono essere modificate dai [Parametri del profilo](4-profile-parameter.md)). Per questo motivo è possibile allineare l'asse orizzontale per il confronto anche quando sono state usate sorgenti di raggi X diverse. Ad esempio, anche se il profilo caricato è stato acquisito con la linea Cu Kα, può essere visualizzato come se fosse stato acquisito alla lunghezza d'onda della linea Mo Kα. + +| Voce | Descrizione | +| --- | --- | +| `Dopo la lettura del profilo, cambia l'asse orizzontale` | Se spuntato, allinea automaticamente le impostazioni dell'asse orizzontale a quelle del profilo appena caricato. | +| 2θ (degree) | Imposta l'asse orizzontale sull'angolo. Scegliendo il pulsante di opzione `X-ray` si ottiene l'angolo di diffusione per i raggi X; seleziona una sorgente di raggi X caratteristica o `Custom` dall'elenco a discesa e specifica la lunghezza d'onda. Scegliendo il pulsante di opzione `Electron` si ottiene l'angolo di diffusione per gli elettroni; specificando la tensione di accelerazione si calcola la lunghezza d'onda corretta relativisticamente. | +| Energy (eV) | Imposta l'asse orizzontale sull'energia (unità eV). Corrisponde a un esperimento di diffrazione a raggi X che utilizza un rivelatore EDX. Imposta correttamente l'angolo di uscita (take-off) EDX. | +| d-spacing (Å) | Imposta l'asse orizzontale sulla distanza interplanare (spaziatura dei piani reticolari). | +| q | Imposta l'asse orizzontale sul modulo del vettore di diffusione \( q \). | + +La relazione tra l'angolo di diffusione e la distanza interplanare è data dalla legge di Bragg, con \( \lambda \) la lunghezza d'onda: + +$$ 2 d \sin\theta = n \lambda $$ + +## Scheda Aspetto e Profilo singolo/multiplo + +La scheda `Aspetto && Profilo singolo/multiplo` configura l'aspetto del disegno e la visualizzazione a profilo singolo/multiplo. + +### Impostazioni di scala e colore + +| Voce | Descrizione | +| --- | --- | +| `Linea scala` | Seleziona se visualizzare le linee di scala (griglia). | +| `Barra di errore` | Visualizza le barre di errore quando i dati contengono informazioni sull'errore. | +| `Colore` | Imposta i colori di visualizzazione, come `Colore sfondo`, `Linea scala` e `Testo scala`. | + +### Profilo singolo/multiplo + +La modalità spuntata è la modalità corrente. + +| Voce | Descrizione | +| --- | --- | +| `Profilo singolo` | Modalità a profilo singolo. Quando un profilo viene caricato, o inviato da IPAnalyzer tramite gli appunti, il vecchio profilo viene eliminato e viene disegnato il nuovo profilo. | +| `Profili multipli` | Modalità a profili multipli. I nuovi profili vengono caricati e sovrapposti a quelli esistenti. | +| `Incremento di intensità per profilo` | Imposta l'offset di intensità tra i dati quando si sovrappongono più set di dati. Serve solo a mantenere leggibile la visualizzazione; i dati effettivi non vengono modificati. | +| `Cambia colore automaticamente` | Se spuntato, cambia automaticamente il colore di disegno dei profili. | + +### Asse verticale + +Specifica se visualizzare l'asse verticale (intensità) come conteggi grezzi (`Conteggi grezzi`) o come conteggi per passo (`Conteggi per passo (CPS)`). Puoi anche specificare se visualizzare l'asse verticale su scala lineare (`Lineare`) o logaritmica (`Logaritmica`). + +## Elenco dei profili + +Visualizza e seleziona i profili caricati. È disabilitato nella modalità `Profilo singolo`. + +Nella modalità a profili multipli, i profili caricati sono mostrati come elenco e solo quelli spuntati vengono disegnati nell'area di disegno centrale. Impostazioni più dettagliate del profilo si effettuano spuntando la casella `Parametri profilo` nella parte inferiore del riquadro (vedi [Parametri del profilo](4-profile-parameter.md)). + +## Elenco dei cristalli + +Visualizza e configura l'elenco dei cristalli. Spuntando una voce si tracciano le linee di diffrazione in corrispondenza delle posizioni dei picchi di diffrazione. Per impostazione predefinita sono preregistrati circa 80 cristalli. + +!!! note "Righe speciali" + - La prima riga (riga 0) è il **Flexible Crystal** (sfondo ciano), usato per tracciare linee di diffrazione arbitrarie. + - Le righe superiori (sfondo rosa, es. `NaCl EOS` e `Pt EOS`) sono riservate come materiali standard per i calcoli con l'equazione di stato (EOS). + +Impostazioni più dettagliate del cristallo si effettuano spuntando la casella `Parametri cristallo (C)` nella parte inferiore del riquadro (vedi [Parametri del cristallo](3-crystal-parameter.md)). `Seleziona/Deseleziona tutto` spunta o deseleziona l'intero elenco dei cristalli in una sola volta. diff --git a/docs/src/it/2-pattern-profiles.md b/docs/src/it/2-pattern-profiles.md new file mode 100644 index 0000000..a4bb27a --- /dev/null +++ b/docs/src/it/2-pattern-profiles.md @@ -0,0 +1,95 @@ + +# Profili di diffrazione + +Questa pagina descrive i "dati di profilo" stessi (il set di dati misurato) che PDIndexer gestisce, e come caricarli, visualizzarli ed esportarli. Le elaborazioni applicate dopo il caricamento — smoothing, sottrazione del fondo e così via — vengono eseguite nella finestra [Parametri del profilo](4-profile-parameter.md). Per l'elenco completo delle estensioni di file supportate, vedere [Formati di file](appendix/file-formats.md). + +![Finestra principale di PDIndexer con un profilo al centro e le liste dei profili e dei cristalli a sinistra.](../assets/cap-it-auto/FormMain.png) + +## Che cos'è un profilo + +Un profilo è un set di dati unidimensionale di tipo "asse orizzontale vs. intensità" ottenuto da una misura di diffrazione da polveri. L'asse orizzontale è espresso in uno dei modi seguenti, a seconda della geometria di misura: + +- \( 2\theta \) (angolo di diffrazione) per la diffrazione a dispersione angolare (diffrazione di raggi X ordinaria) +- Energia per le misure a dispersione di energia (raggi X bianchi, rivelazione SSD) +- Tempo di volo per il metodo dei neutroni a tempo di volo (TOF) +- In ogni caso, i dati possono anche essere gestiti internamente dopo la conversione nella distanza interplanare (valore d) \( d \) o nel vettore di scattering \( q \) + +L'asse verticale è l'intensità di diffrazione, che può essere mostrata come `Raw Counts` o `Count per Step (CPS)`, su scala lineare o logaritmica (vedere `Vertical Axis` nella pagina [Finestra principale](1-main-window.md)). + +## Formati di input supportati + +`File ▸ Read profile(s)` carica il formato nativo di PDIndexer, così come l'output di altri programmi e i formati di testo generici. + +| Estensione | Contenuto | +| --- | --- | +| `pdi` / `pdi2` | Formato di profilo nativo di PDIndexer (include le impostazioni degli assi e le informazioni di elaborazione) | +| `csv` | Output di WinPIP (separato da virgole) | +| `chi` | Output di Fit2D | +| `tsv` | Testo separato da tabulazioni | +| `ras` | Formato Rigaku (RAS) | +| `nxs` | Formato NeXus | +| `npd` / `xbm` / `rpt` (`rpf`) | Dati grezzi SSD (rivelatore a stato solido) | +| Altro testo | Qualsiasi testo a due colonne angolo (o valore d)–intensità è generalmente leggibile | + +!!! note "Lettura di testo generico" + I file memorizzati come testo angolo–intensità possono di solito essere letti anche se non appartengono a uno dei formati standard sopra elencati. Se il tipo di asse orizzontale o la lunghezza d'onda/energia non possono essere determinati, specificarli nella finestra di dialogo `Data Converter` descritta di seguito. + +La specifica dettagliata di ciascun formato è raccolta in [Formati di file](appendix/file-formats.md). + +## Come caricare + +I profili possono essere caricati in diversi modi. + +- **Menu** — `File ▸ Read profile(s)`. È possibile selezionare più file contemporaneamente. +- **Trascinamento (drag and drop)** — Trascinare i file da Esplora file sulla finestra principale. +- **Watch Clipboard** — Quando `Option ▸ Watch Clipboard` è abilitato, i profili/cristalli copiati da altre applicazioni (ad es. IPAnalyzer o CSManager) vengono importati automaticamente. +- **Watch File** — Quando `Option ▸ Watch File` è abilitato e una cartella viene scelta con `Set Directory to the watch`, i file di profilo `pdi` appena creati in quella cartella vengono letti automaticamente. Questo è comodo per la visualizzazione in tempo reale durante una misura continua. + +!!! tip "Allineare automaticamente l'asse orizzontale" + Selezionando `After reading profile, change horizontal axis` la visualizzazione dell'asse orizzontale viene commutata per corrispondere al profilo appena caricato immediatamente dopo la sua lettura. + +## Modalità Single Profile e Multi Profiles + +Cambiare la modalità di visualizzazione con `Single/Multi Profile` sul lato destro della finestra principale. + +- **`Single Profile`** — Il caricamento di un nuovo profilo sostituisce i dati precedenti; viene mostrato un solo profilo alla volta. +- **`Multi Profiles`** — I profili caricati vengono sovrapposti. Usare `Increasing intensity by a profile` per sfalsare leggermente l'intensità di ciascun profilo, così da rendere più facile distinguere le diverse curve. Abilitando `Change automatically color` viene assegnato automaticamente un colore di disegno a ciascun profilo. + +## Elenco di controllo dei profili + +L'elenco `Profile` sul lato sinistro della finestra principale mostra tutti i profili caricati. + +- Solo i profili selezionati vengono disegnati nel visualizzatore centrale. Usare `Check/Uncheck all` per commutarli tutti insieme. +- Fare clic sulla colonna `Color` per cambiare il colore di disegno di ciascun profilo. +- Riordinare le voci nell'elenco per regolare l'ordine di disegno della sovrapposizione. +- L'elenco è disabilitato nella modalità Single Profile e mostra più profili nella modalità Multi Profiles. + +Le impostazioni più dettagliate del profilo (nome, stile della linea, smoothing, sottrazione del fondo, correzione degli assi, operazioni sui profili e così via) vengono effettuate nella finestra [Parametri del profilo](4-profile-parameter.md), aperta selezionando la casella `Profile Parameter` sotto l'elenco. + +## Finestra di dialogo Data Converter + +Quando si carica un file di testo generico il cui tipo di asse orizzontale non può essere determinato, oppure dati grezzi SSD (a dispersione di energia), si apre la finestra di dialogo `Data Converter` così da poter specificare l'asse orizzontale dei dati letti e i relativi parametri. + +![Finestra di dialogo Data Converter con le impostazioni dell'asse orizzontale, il tempo di esposizione e le opzioni EDX.](../assets/cap-it-auto/FormDataConverter.png) + +La finestra di dialogo imposta i seguenti elementi. + +| Elemento | Contenuto | +| --- | --- | +| Impostazione dell'asse orizzontale | Specifica il tipo di asse orizzontale dei dati (lunghezza d'onda/energia dei raggi X, 2θ, lunghezza/angolo TOF dei neutroni, ecc.) e i parametri della sorgente corrispondenti. | +| `Tempo di esposizione (per passo)` | Tempo di esposizione (misura) per passo di dati, in secondi. Viene usato per la conversione in CPS; i valori ≤ 0 sono trattati come 1. | +| `Deconvoluzione` | La rimozione di Kα2 è stata spostata nel modulo [Parametri del profilo](4-profile-parameter.md). Per rimuoverla, selezionare Kα1 come sorgente di raggi X. | +| `Taglio a bassa energia` sotto `Per dati SSD` | Scarta il lato a bassa energia dello spettro EDX al di sotto della soglia (eV) indicata a destra. | + +Quando il tipo di asse orizzontale è a dispersione di energia (raggi X bianchi, EDX), inserire i coefficienti di calibrazione dell'energia di `E = a₀ + a₁ n + a₂ n²` (E: energia in eV, n: numero di canale) per convertire i numeri di canale in energia. Fare clic su `OK` per applicare le impostazioni e convertire i dati, oppure su `Cancel` per interrompere l'importazione. + +## Esportazione dei profili + +- **`File ▸ Save profile(s)`** — Salva tutti i profili caricati nel formato nativo `pdi2` di PDIndexer. Le impostazioni degli assi e le informazioni di elaborazione vengono conservate. +- **`File ▸ Export the selected profile(s)`** — Esporta i profili selezionati in uno dei formati seguenti: + - `as CSV (comma separated values) file` — separato da virgole (angolo, intensità) + - `as TSV (tab separated values) file` — separato da tabulazioni + - `as GSAS file` — formato di dati GSAS (Rietveld) + +!!! note "Salvataggio della figura" + Per salvare la figura visualizzata invece dei dati di profilo, usare `File ▸ Copy to Clipboard` o `File ▸ Save as Metafile` (EMF). EMF è un formato vettoriale che può essere importato in PowerPoint e Word. diff --git a/docs/src/it/3-crystal-parameter.md b/docs/src/it/3-crystal-parameter.md new file mode 100644 index 0000000..51ca662 --- /dev/null +++ b/docs/src/it/3-crystal-parameter.md @@ -0,0 +1,223 @@ + +# Parametri del cristallo + +Facendo clic sull'icona `Crystal Parameter` nella barra degli strumenti della finestra principale si apre la sotto-finestra mostrata di seguito. Qui si imposta di quali cristalli visualizzare i picchi di diffrazione e come tali picchi vengono disegnati. Nella parte inferiore della finestra è integrato un database di cristalli per cercare e importare strutture. + +![La finestra Parametri del cristallo](../assets/cap-it-auto/FormCrystal.png) + +La finestra è divisa in quattro aree principali. + +| Area | Scopo | +| --- | --- | +| `Diffraction Peak Option` | Come vengono visualizzate le linee di diffrazione | +| `Crystal List` | Una checklist di cristalli condivisa con la finestra principale | +| `Crystal Information` | Parametri dettagliati per il cristallo selezionato (a schede) | +| `Crystal database` | Ricerca e importazione basate su AMCSD | + +--- + +## Diffraction Peak Option + +Configura la visualizzazione delle linee di diffrazione. + +### Show peaks over profiles + +Seleziona se le linee di diffrazione vengono disegnate sovrapposte ai dati del profilo. + +### Calculate intensity ratio {#calculate-intensity-ratio} + +Seleziona se le intensità di diffrazione (i loro rapporti) vengono calcolate a partire dai dati strutturali. + +!!! note + Se le posizioni atomiche non sono state inserite, le intensità non vengono calcolate indipendentemente dallo stato della casella. Vedi la [scheda Info atomi](#atom-info-tab) per l'inserimento dei dati atomici. + +### Scalable intensity + +Seleziona se tutte le linee di diffrazione possono essere scalate globalmente senza modificare i loro rapporti di intensità relativi. + +### Show peaks under profile + +Seleziona se i picchi di diffrazione vengono disegnati sotto il profilo. + +#### Peak height + +Imposta l'altezza, in pixel (`pixel`), dei picchi disegnati sotto il profilo. + +### Combine adjacent peaks + +Seleziona se unire le intensità dei picchi che, pur essendo cristallograficamente non equivalenti, hanno valori di 2θ quasi identici o esattamente identici. + +Ad esempio, nel sistema cubico i piani (333) e (115) sono non equivalenti ma hanno esattamente la stessa distanza interplanare (valore d), quindi si sovrappongono nell'osservazione. Selezionando questa casella è possibile visualizzarne l'intensità combinata. + +| Elemento | Descrizione | +| --- | --- | +| `Angle threshold` | Quanto devono essere vicini i picchi per essere uniti, espresso in gradi (`°`). | +| `Energy threshold` | Per i dati a dispersione di energia, l'intervallo di unione espresso in energia (`eV`). | + +!!! tip + Il vecchio manuale indicava la soglia in ångström, ma la versione attuale la specifica in gradi (`°`) o in energia (`eV`) a seconda del tipo di asse orizzontale. + +### Hide peaks below + +Seleziona se rimuovere i picchi troppo deboli rispetto alla riflessione più intensa. Il valore di taglio è espresso come rapporto rispetto alla linea più intensa (`rel.%`). + +### Show peak indices + +Seleziona per quali cristalli etichettare gli indici delle linee di diffrazione (indici di Miller). + +| Opzione | Destinazione | +| --- | --- | +| `all checked crystals` | Ogni cristallo selezionato | +| `only selected crystal` | Solo il cristallo attualmente selezionato nell'elenco | + +--- + +## Crystal List + +![L'elenco dei cristalli](../assets/cap-it-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.png) + +Mostra le stesse informazioni della checklist Profile nella finestra principale. I cristalli selezionati hanno le loro linee di diffrazione disegnate nella finestra principale. Ogni riga mostra una casella di controllo (`Check`), un colore di disegno (`PeakColor`) e il nome del cristallo (`Crystal`). + +### Pulsanti freccia su/giù (↑ / ↓) + +Cambiano l'ordine dei cristalli. + +!!! note + Le righe da 1 a 6 sono riservate all'equazione di stato (EOS) e non possono essere riordinate. Vedi [Equazione di stato](5-equation-of-states.md) per i dettagli. + +### Add + +Aggiunge all'elenco, come nuova voce, il cristallo configurato nell'area Crystal Information a destra (descritta di seguito). + +### Replace + +Sostituisce il cristallo attualmente selezionato con quello configurato nell'area Crystal Information a destra. + +### Delete + +Rimuove dall'elenco il cristallo attualmente selezionato. + +### Delete all + +Rimuove dall'elenco tutti i cristalli. + +--- + +## Crystal Information {#crystal-information} + +![Il controllo Crystal Information](../assets/cap-it-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageBasicInfo.png) + +Modifica e visualizza le informazioni dettagliate del cristallo selezionato su diverse schede. Le schede principali sono: + +| Scheda | Contenuto | +| --- | --- | +| `Info base` | Parametri reticolari, sistema cristallino, gruppo spaziale e altre informazioni di base | +| `Info atomi` | Tipi di atomo, occupazioni, coordinate e fattori di temperatura | +| `Ref.` | Informazioni di riferimento sull'articolo di origine, sugli autori e così via | +| `EOS` | Impostazioni dell'equazione di stato per la compressione e l'espansione termica | + +### Scheda Info base + +Imposta informazioni di base come i parametri reticolari (a, b, c, α, β, γ), il sistema cristallino e il gruppo spaziale. La scelta di un gruppo spaziale vincola automaticamente i parametri reticolari modificabili e i gradi di libertà delle coordinate atomiche. + +!!! tip + Facendo clic con il tasto destro su un campo di parametro reticolare si apre un menu che ripristina i parametri reticolari ai valori all'avvio dell'applicazione (o al momento in cui la struttura è stata importata dal database). Ciò è utile quando si desidera tornare ai valori di riferimento originali dopo averli modificati tramite il fitting. + +### Scheda Info atomi {#atom-info-tab} + +![La scheda Info atomi](../assets/cap-it-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageAtom.png) + +Imposta per ciascun atomo l'elemento, l'occupazione, le coordinate frazionarie e i fattori di temperatura isotropi/anisotropi. Quando qui vengono inserite le posizioni atomiche, le intensità di diffrazione possono essere calcolate tramite [Calculate intensity ratio](#calculate-intensity-ratio). + +### Scheda Ref. + +![La scheda Ref.](../assets/cap-it-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageReference.png) + +Contiene le informazioni di riferimento, come il titolo dell'articolo, il nome della rivista e gli autori che sono la fonte della struttura cristallina. Le strutture importate dal database dei cristalli hanno queste informazioni compilate automaticamente. + +### Scheda EOS + +![La scheda EOS](../assets/cap-it-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageEOS.png) + +Imposta l'equazione di stato (EOS) per ciascun cristallo, che governa il modo in cui i parametri reticolari cambiano con la pressione e la temperatura. I principali campi di input sono: + +| Campo | Descrizione | +| --- | --- | +| `Use EOS` | Abilita il calcolo della pressione EOS per questo cristallo. | +| `T0` / `Temperature` | Temperatura di riferimento / misurata. | +| `V0` | Volume di riferimento della cella elementare. | +| `K0`, `K'0` | Modulo di compressibilità isotermo e la sua derivata rispetto alla pressione. | +| Forma isoterma | `BM3` (Birch-Murnaghan del terzo ordine, predefinito) / `BM4` / `Vinet` / `AP2` / `Keane`. | +| Pressione termica | `Mie-Grüneisen` (predefinito; parametri \( \gamma_0, \theta_0, q \)) / `T-dependence K0&V0`. | + +Vedi [Equazione di stato](5-equation-of-states.md) per le formule e le definizioni dei simboli. + +--- + +## Crystal database + +![Il database dei cristalli](../assets/cap-it-auto/FormCrystal.splitContainer1.groupBox4.crystalDatabaseControl.png) + +Fornisce funzioni di ricerca e importazione per più di 20.000 strutture cristalline. Questo database è basato sull'American Mineralogist Crystal Structure Database (AMCSD). + +!!! warning "Citation" + Quando utilizzi questi dati cristallografici, leggi attentamente e assicurati di citare il seguente riferimento. + + > Downs, R.T. and Hall-Wallace, M. (2003) The American Mineralogist Crystal Structure Database. *American Mineralogist* **88**, 247-250. + +### Tabella + +Elenca i cristalli contenuti nel database. Se vengono inserite condizioni di ricerca, vengono mostrati solo i cristalli che le soddisfano. + +Selezionando un qualsiasi cristallo nella tabella si trasferiscono le sue informazioni a [Crystal Information](#crystal-information). Per aggiungerlo all'elenco dei cristalli, premi il pulsante `Add` o `Replace` nell'area Crystal List. + +### Opzioni di ricerca + +![Opzioni di ricerca](../assets/cap-it-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.png) + +Inserisci le condizioni di ricerca. Dopo averle inserite, premi il pulsante `Search` o il tasto Invio. Ogni condizione può essere abilitata o disabilitata con la sua casella di controllo. + +#### Name + +Inserisci il nome del cristallo. + +#### Elements + +![Ricerca per elemento e parametri di cella](../assets/cap-it-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxCellParameter.png) + +Premendo il pulsante `Periodic Table` si apre una finestra separata in cui scegliere gli elementi da cercare. Ogni pulsante di elemento cambia il proprio stato ogni volta che lo si preme. + +I pulsanti nella parte superiore della finestra cambiano lo stato di tutti gli elementi contemporaneamente. + +| Pulsante | Significato | +| --- | --- | +| `may or not include` | L'elemento può essere presente o meno (rimuove tutti i vincoli sugli elementi). | +| `must include` | Deve includere (vengono mantenuti solo i cristalli che contengono tutti gli elementi specificati). | +| `must exclude` | Deve escludere (vengono rimossi i cristalli che contengono uno qualsiasi degli elementi specificati). | + +!!! tip + Selezionando `Ignore scattering factor` è possibile eseguire la ricerca senza tenere conto dei fattori di scattering. + +#### Reference + +Inserisci il titolo dell'articolo, il nome della rivista o il nome dell'autore. + +#### Crystal System + +Cerca specificando il sistema cristallino. + +#### Cell Params + +Inserisci i parametri reticolari e la tolleranza consentita. + +#### d-spacing + +![Ricerca per distanza interplanare (valore d)](../assets/cap-it-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDspacing.png) + +Inserisci la distanza interplanare (valore d) di una riflessione intensa e la tolleranza consentita. + +#### Density + +![Ricerca per densità](../assets/cap-it-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDensity.png) + +Inserisci la densità e la tolleranza consentita. diff --git a/docs/src/it/4-profile-parameter.md b/docs/src/it/4-profile-parameter.md new file mode 100644 index 0000000..7f92e3e --- /dev/null +++ b/docs/src/it/4-profile-parameter.md @@ -0,0 +1,167 @@ + +# Parametri del profilo + +Facendo clic sull'icona `Profile parameter` nella finestra principale si apre questa sottofinestra. Qui si effettuano le impostazioni dettagliate per i profili caricati e si applicano vari trattamenti numerici. + +![L'intera finestra Parametri del profilo](../assets/cap-it-auto/FormProfileSetting.png) + +Il lato sinistro della finestra contiene la [Lista di controllo dei profili](#profile), mentre il lato destro è suddiviso in tre pagine a schede — [Elaborazione del profilo](#profile-processing), [Impostazione degli assi](#axis-setting) e [Operatore di profilo](#profile-operator). Ciascuna fase di elaborazione può essere attivata/disattivata con una casella di spunta e viene applicata in ordine dall'alto verso il basso. + +!!! note + Le impostazioni effettuate in questa finestra si riflettono in tempo reale sui profili nella [finestra principale](1-main-window.md). Per le impostazioni sul lato del cristallo, come l'unità dell'asse orizzontale e le etichette degli indici delle linee di diffrazione, vedere [Crystal Parameter](3-crystal-parameter.md). + +--- + +## Lista di controllo dei profili {#profile} + +La lista sul lato sinistro della finestra mostra le stesse informazioni della Lista di controllo dei profili nella finestra principale. Selezionando un profilo nella lista, questo diventa l'oggetto delle elaborazioni e delle impostazioni sul lato destro della finestra. + +| Voce | Descrizione | +| --- | --- | +| `↑` `↓` (pulsanti freccia su/giù) | Cambiano l'ordine dei profili nella lista. | +| `Delete` | Elimina il profilo selezionato. | +| `Delete all` | Elimina tutti i profili. | + +Nell'area `Basic property` sotto la lista si modificano gli attributi di base del profilo selezionato. + +| Voce | Descrizione | +| --- | --- | +| `Line Color` | Fare clic per cambiare il colore di tracciamento del profilo selezionato. | +| `Line Width` | Imposta lo spessore della linea del profilo (`pt`). | +| `Profile Name` | Imposta il nome del profilo. | +| `Comment` | Un campo di commento a testo libero. | + +--- + +## Elaborazione del profilo {#profile-processing} + +Nella scheda `Profile processing` si applicano vari trattamenti numerici al profilo selezionato. Le fasi 1–7 possono essere abilitate indipendentemente con una casella di spunta, e quelle abilitate vengono applicate in ordine numerico. + +### 1. Offset 2θ {#two-theta-offset} + +![Pannello offset 2θ](../assets/cap-it-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelTwoThetaOffset.png) + +`1. 2θ offeset (for angle-dispersive diffractmetry)` corregge l'angolo dei dati a dispersione angolare. L'espressione di correzione è una funzione quadratica di \( \tan\theta \). + +$$ \Delta(2\theta) = a_0 + a_1 \tan\theta + a_2 \tan^2\theta $$ + +Se il profilo contiene uno standard interno (un campione con parametri reticolari noti), premere il pulsante `Calibration using an internal standard` e seguire i messaggi; i coefficienti della funzione quadratica vengono quindi determinati automaticamente. Nella finestra di dialogo di calibrazione, le posizioni dei picchi osservati vengono associate alle posizioni teoriche dei picchi dello standard e i coefficienti vengono adattati. + +![Finestra di dialogo di calibrazione 2θ](../assets/cap-it-auto/FormTwoThetaCalibration.png) + +Il pulsante `Reset` ripristina i coefficienti di offset impostati. + +!!! tip + Come standard interni si usano comunemente materiali con parametri reticolari determinati con precisione, come Si o LaB₆. Dopo la calibrazione, i valori 2θ corretti vengono utilizzati direttamente in tutte le analisi successive. + +### 2. Maschera e interpolazione {#mask} + +![Pannello maschera e interpolazione](../assets/cap-it-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelMaskingMode.png) + +`2. Mask and Interpolation` maschera un intervallo angolare specificato (o un intervallo di energia) e interpola il profilo utilizzando le intensità esterne all'intervallo mascherato. + +| Voce | Descrizione | +| --- | --- | +| `Set Masking range` | Specifica l'intervallo dell'asse orizzontale da mascherare. | +| `Point No.` | Specifica il numero di punti finali (per ciascun lato) usati per l'interpolazione. | +| `Polynomial order` | Specifica il grado del polinomio usato per l'interpolazione. | +| `Save Masking Ranges` / `Read Masking Ranges` | Salva gli intervalli di mascheramento configurati in un file, oppure li rilegge. | +| `Delete` / `Delete all` | Elimina un singolo intervallo di mascheramento, oppure tutti. | + +### 3. Smoothing {#smoothing} + +![Pannello smoothing](../assets/cap-it-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelSmoothing.png) + +`3. Smoothing` applica lo smoothing al profilo selezionato. L'algoritmo di smoothing è il metodo `Savitzky-Golay`. + +In questo metodo, per ciascuna posizione \(x\) di interesse, viene eseguito un adattamento ai minimi quadrati con un polinomio di grado `Order` sui dati entro \(\pm\) `Point No.` da quel punto, e il valore della funzione risultante \(F(x)\) viene adottato come nuova intensità in quella posizione \(x\). + +!!! note + Quando `Order` \(= 1\), lo smoothing di Savitzky–Golay è equivalente a una semplice media mobile. Aumentando `Order` si preservano meglio le forme dei picchi, mentre aumentando `Point No.` si rafforza lo smoothing. + +### 4. Filtro passa-banda {#bandpass} + +![Pannello filtro passa-banda](../assets/cap-it-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBandPassFilter.png) + +`4. Bandpass filter` usa una trasformata di Fourier (FFT) per tagliare le componenti al di sopra o al di sotto di frequenze specificate. + +| Voce | Descrizione | +| --- | --- | +| `Cut high-freq. over` | Rimuove le componenti con frequenza superiore al valore specificato (riduce il rumore ad alta frequenza). | +| `Cut low-freq. under` | Rimuove le componenti con frequenza inferiore al valore specificato (rimuove un fondo che varia lentamente). | + +### 5. Rimuovi Kα2 {#remove-ka2} + +`5. Remove Kα2 (if Kα1 is used as X-ray source)`: se il profilo selezionato è stato misurato con raggi X in cui Kα1 e Kα2 non sono separati, ed è stato caricato specificando Kα1, spuntando questa opzione si rimuove l'intensità di diffrazione originata da Kα2. + +!!! warning + Questa elaborazione è efficace solo quando Kα1 è selezionato come sorgente di raggi X. Verificare e impostare l'unità dell'asse orizzontale e il tipo di radiazione nella scheda [Impostazione degli assi](#axis-setting). + +### 6. Fondo {#background} + +![Pannello sottrazione del fondo](../assets/cap-it-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBackgroundSubtraction.png) + +`6. Background` sottrae il fondo dal profilo. Esistono due metodi. + +#### B-Spline curve + +Premendo `Auto Detect` si calcola e si sottrae automaticamente il fondo. Con `Point No.` si imposta il numero massimo di punti di controllo del fondo da ricercare automaticamente. + +È inoltre possibile cambiare manualmente i punti di controllo. Trascinare con il mouse i punti di controllo tondi disegnati sulla finestra principale per creare una curva appropriata. + +#### Reference + +È possibile specificare un altro profilo come fondo per il profilo selezionato. Spuntando `Show background profile` si visualizza il profilo utilizzato come fondo. + +!!! note + La sottrazione del fondo (fase 6) è esclusa dall'applicazione in blocco eseguita dal pulsante `Apply for all profiles` descritto di seguito. + +### 7. Normalizza intensità {#normalize} + +![Pannello normalizza intensità](../assets/cap-it-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelNormarizeIntensity.png) + +`7. Normarize intensity` normalizza il profilo in modo che l'`Average` o il `Maximum` su un intervallo dell'asse orizzontale specificato assuma un'intensità specificata. + +| Voce | Descrizione | +| --- | --- | +| `Average` / `Maximum` | Sceglie se usare come riferimento la media o il massimo all'interno dell'intervallo. | +| `intensity between` | Specifica l'intervallo dell'asse orizzontale di destinazione. | +| `to` | Specifica il valore di intensità di destinazione dopo la normalizzazione. | + +### Pulsante Apply for all profiles {#apply-all} + +Il pulsante `Apply for all profiles (without background setting)` applica in una sola volta le impostazioni delle fasi 1–7, **escludendo 6. Fondo**, a tutti i profili. + +--- + +## Impostazione degli assi {#axis-setting} + +Nella scheda `Axis setting` si modificano l'unità dell'asse orizzontale, il tipo di radiazione (fascio incidente) e l'energia del fascio incidente del profilo selezionato. + +| Voce | Descrizione | +| --- | --- | +| `Horizontal axis setting` | Cambia l'unità corrente dell'asse orizzontale (`horizontal unit`). Con `Shift` è anche possibile traslare l'intero asse orizzontale. | +| `Exposure Time` | Imposta il tempo di esposizione (`sec.`) usato in modalità CPS (`(for CPS mode)`). | +| `Vertical axis setting` | Impostazioni relative all'asse verticale. | + +!!! note + L'impostazione degli assi qui modifica le informazioni fisiche che il profilo stesso possiede (unità, tipo di radiazione, energia). A differenza della trasformazione degli assi solo per la visualizzazione nella finestra principale, influisce sul modo in cui i dati stessi vengono interpretati. Poiché il tipo di radiazione e l'energia influenzano direttamente il calcolo delle posizioni delle linee di diffrazione, impostare i valori corretti. + +--- + +## Operatore di profilo {#profile-operator} + +Nella scheda `Profile Operator` si esegue la media di più profili e operazioni aritmetiche tra profili. + +Dopo aver specificato i profili di destinazione per il calcolo e l'operazione che si desidera eseguire, premere il pulsante `Calculate`; il risultato viene aggiunto come nuovo profilo. + +| Modalità | Descrizione | +| --- | --- | +| `Average` | Esegue la media di più profili. | +| `Profile and value` | Opera tra un profilo e un valore scalare. | +| `Two profiles` | Esegue un'operazione aritmetica (come l'addizione) tra due profili. | + +Con `Output name of the profile` è possibile specificare il nome del profilo generato (il valore predefinito è `Result #01`). + +!!! tip + Questo può essere usato, ad esempio, per mediare più misurazioni al fine di migliorare il rapporto S/N, oppure per calcolare la differenza di due profili al fine di estrarre la variazione tra essi. diff --git a/docs/src/it/5-equation-of-states.md b/docs/src/it/5-equation-of-states.md new file mode 100644 index 0000000..845de50 --- /dev/null +++ b/docs/src/it/5-equation-of-states.md @@ -0,0 +1,691 @@ + +# Equazioni di stato + +Facendo clic sull'icona `Equation of States` nella barra degli strumenti della finestra principale si apre la finestra mostrata di seguito. Questo strumento calcola la pressione a partire dall'equazione di stato (EOS) di un materiale standard. + +![Finestra completa delle Equazioni di stato](../assets/cap-it-auto/FormEOS.png) + +Negli esperimenti ad alta pressione, insieme al campione viene caricato un materiale standard (marcatore di pressione) che funge da riferimento di pressione. La pressione viene quindi ricavata dal parametro reticolare (volume) misurato del marcatore e dalla sua equazione di stato nota. Questo strumento esegue tale calcolo. + +## Come si usa + +1. Usa le caselle di spunta nella parte superiore della finestra per selezionare il materiale (o i materiali) standard per cui vuoi determinare la pressione. +2. Per ciascun materiale selezionato, il risultato calcolato (la pressione) viene mostrato nella parte inferiore della finestra. +3. Puoi calcolare la pressione inserendo direttamente i parametri reticolari (`a`, `a0`) o il volume (`V`, `V0`). +4. Quando trascini una linea di diffrazione nella finestra principale, il suo valore viene immediatamente riportato nel calcolo dell'EOS. + +!!! note "Relazione con la lista dei cristalli" + I materiali standard corrispondono ai cristalli mostrati come righe rosa nella lista dei cristalli. Per impostazione predefinita sono forniti circa 10 materiali: oro (Au), platino (Pt), NaCl-B1, NaCl-B2, periclasio (MgO), corindone (Al2O3), argon (Ar), renio (Re), molibdeno (Mo), piombo (Pb) e altri. + +## Materiali standard supportati + +I materiali standard selezionabili con le caselle di spunta nella parte superiore della finestra sono elencati di seguito. Ogni materiale fornisce diverse equazioni di stato di ricercatori differenti (riferimenti), e i risultati di ciascuna voce selezionata vengono visualizzati singolarmente. + +| Materiale standard | Descrizione | +| --- | --- | +| `Au (Gold)` | Oro | +| `Pt (Platinum)` | Platino | +| `NaCl (B1)` | Cloruro di sodio (struttura B1, tipo salgemma) | +| `NaCl (B2)` | Cloruro di sodio (struttura B2, tipo CsCl) | +| `MgO (Periclase)` | Ossido di magnesio (periclasio) | +| `Al2O3 (Corundum)` | Ossido di alluminio (corindone) | +| `Ar` | Argon | +| `Re` | Renio | +| `Mo` | Molibdeno | +| `Pb` | Piombo | +| `hBN` | Nitruro di boro esagonale | + +## Parametri di ingresso + +Il `groupBox` di ciascun materiale consente di inserire o leggere i valori seguenti. + +| Voce | Descrizione | +| --- | --- | +| `a` / `V` | Parametro reticolare o volume misurato. Aggiornato automaticamente quando trascini una linea di diffrazione nella finestra principale. | +| `a0` / `V0` | Parametro reticolare o volume nelle condizioni ambiente (di riferimento). | +| `Temperature` | Temperatura del campione. Usata dalle equazioni di stato che includono la pressione termica (EOS ad alta temperatura). | +| `T0` | Temperatura di riferimento. Usata insieme a `Temperature` per applicare la correzione di pressione termica. | + +!!! tip "Equazioni di stato dipendenti dalla temperatura" + Alcuni riferimenti supportano equazioni di stato ad alta temperatura che includono la pressione termica. Inserendo `Temperature` e `T0` in modo da corrispondere alle condizioni sperimentali, si ottiene una pressione che include la correzione in temperatura. Le formulazioni basate sul modello di Mie-Grüneisen(-Debye), come le forme Vinet/BM di `Sakai+(11)`, rientrano in questa categoria. + +## Riferimenti per materiale + +Il `groupBox` di ciascun materiale elenca diverse equazioni di stato di riferimenti differenti, e la pressione calcolata da ogni formula viene visualizzata simultaneamente. Puoi confrontarle e scegliere il riferimento più adatto al tuo studio o alle tue condizioni di misura. Di seguito sono mostrati alcuni esempi rappresentativi. + +### Oro + +![Elenco dei riferimenti di equazioni di stato per l'oro](../assets/cap-it-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxGold.png) + +Per l'oro (`Au (Gold)`) sono disponibili equazioni di stato come `Yokoo (09)`, `Matsui (09)`, `Holmes (89)`, `Jamieson (82)` e `Fratanduono (21)`. + +### NaCl (struttura B1) + +![Elenco dei riferimenti di equazioni di stato per NaCl-B1](../assets/cap-it-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxNaClB1.png) + +Per `NaCl (B1)` sono disponibili equazioni di stato come `Brown (99)`, `Sakai+` e `Matsui (12)`. + +### Periclasio (MgO) + +![Elenco dei riferimenti di equazioni di stato per il periclasio MgO](../assets/cap-it-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxPericlase.png) + +Per `MgO (Periclase)` sono disponibili equazioni di stato come `Tange (09) BM`, `Tange (09) Vinet`, `Aizawa (06)`, `Dewaele (00)` e `Jackson (98)`. + +!!! note "Altri materiali" + Anche il platino (`Pt (Platinum)`: `Fratanduono (21)`, `Holmes (89)`, ecc.), `NaCl (B2)` (`Sakai (02)`, `Ueda+(08)`, ecc.), il corindone (`Al2O3 (Corundum)`: `Sata (02)`, ecc.), `Ar` (`Dubrovinsky (98)`, `Ross et al. (86)`, `Jephcoat (98)`, ecc.), `Re` (`Zha et al. (04)`, ecc.), `Mo` (`Zhao+(00)`, `Huang+(16) MGD`, ecc.) e `Pb` (`Strässle+(14)`, ecc.) offrono allo stesso modo la scelta tra diversi riferimenti. + +## Teoria delle equazioni di stato + +L'equazione di stato \( P = P(V, T) \) esprime la relazione tra pressione, volume e temperatura di una sostanza; il compito di questo strumento è ottenere la pressione \( P \) dal volume misurato \( V \). La pressione è calcolata come somma di un **termine di compressione isoterma** \( P_\text{st}(V) \) alla temperatura di riferimento e di un **termine di pressione termica** \( \Delta P_\text{th} \) dovuto alla differenza di temperatura. + +$$P(V, T) = P_\text{st}(V) + \Delta P_\text{th}(V, T)$$ + +Le formule generali seguenti costituiscono il quadro comune che questa maschera utilizza per calcolare la pressione di ciascun materiale standard; ogni fonte inserisce parametri pubblicati in questo quadro oppure usa un'equazione specifica della fonte (per i dettagli vedi [Formule per fonte](#per-source) più sotto). Per la scheda EOS del singolo cristallo del controllo Crystal Information, vedi [Parametri del cristallo](3-crystal-parameter.md). + +### Simboli + +| Simbolo | Significato | +| --- | --- | +| \( V_0,\ V \) | volume della cella elementare nello stato di riferimento / misurato | +| \( K_0 \) | modulo di compressibilità isotermo alla temperatura e al volume di riferimento | +| \( K_0' \) | derivata rispetto alla pressione di \( K_0 \) | +| \( K_0'' \) | derivata seconda rispetto alla pressione di \( K_0 \) (usata in BM4) | +| \( T_0,\ T \) | temperatura di riferimento / misurata | +| \( \gamma_0 \) | parametro di Grüneisen al volume di riferimento | +| \( \theta_0 \) | temperatura di Debye al volume di riferimento | +| \( q \) | dipendenza dal volume del parametro di Grüneisen | +| \( n \) | atomi per unità di formula | +| \( R \) | costante dei gas | + +### Termine di compressione isoterma \( P_\text{st}(V) \) + +Sia il rapporto di compressione \( x = V_0/V \). + +**Birch-Murnaghan del terzo ordine (BM3, predefinito)** + +$$P_\text{st} = \tfrac{3}{2}K_0\left(x^{7/3} - x^{5/3}\right)\left[1 + \tfrac{3}{4}(K_0' - 4)\left(x^{2/3} - 1\right)\right]$$ + +**Vinet**: con \( y = (V/V_0)^{1/3} \), + +$$P_\text{st} = 3K_0\,\frac{1-y}{y^2}\,\exp\!\left[\tfrac{3}{2}(K_0' - 1)(1 - y)\right]$$ + +Sono inoltre disponibili l'equazione di Birch-Murnaghan del quarto ordine (**BM4**, che aggiunge termini di ordine superiore coinvolgenti \( K_0'' \)), le equazioni **AP2** e **Keane**. + +### Termine di pressione termica \( \Delta P_\text{th}(V, T) \) + +**Modello di Mie-Grüneisen-Debye (predefinito)**: con il volume molare \( V_m \) (riferimento \( V_{m0} \)), il parametro di Grüneisen e la temperatura di Debye sono + +$$\gamma = \gamma_0\left(\frac{V_m}{V_{m0}}\right)^{q},\qquad \theta = \theta_0\exp\!\left[\frac{\gamma_0 - \gamma}{q}\right]$$ + +e la pressione termica è + +$$\Delta P_\text{th} = \frac{\gamma}{V_m}\Bigl[E_\text{th}(T,\theta) - E_\text{th}(T_0,\theta)\Bigr]$$ + +dove \( E_\text{th} \) è l'energia interna di Debye + +$$E_\text{th}(T,\theta) = 9nRT\left(\frac{T}{\theta}\right)^3\int_0^{\theta/T}\frac{t^3}{e^t - 1}\,dt.$$ + +**Modello T-dependence K0&V0**: il modulo di compressibilità e il volume di riferimento sono trattati come funzioni della temperatura, con \( K_{T0} = K_0 + (\partial K/\partial T)(T - T_0) \) e un volume di riferimento corretto in temperatura \( V_0(T) \) ottenuto integrando l'espansività termica \( \alpha(T) = A\times10^{-5} + B\times10^{-9}\,T + C/T^2 \); questi vengono poi sostituiti nelle equazioni isoterme precedenti. + +I valori specifici dei parametri e il contesto dell'EOS pubblicata di ciascun materiale sono anche riassunti nella pagina esplicativa dell'autore. + +- [Note sulle equazioni di stato (EOS)](https://yseto.net/misc/misc-4/misc-4-1) + +## Formule per fonte {#per-source} + +Per ciascun materiale standard, la pressione viene calcolata in uno di tre modi a seconda della fonte: + +1. **Formula generale + parametri pubblicati**: combina la BM3 / BM4 / Vinet isoterma con la pressione termica di Mie-Grüneisen-Debye, inserendo i valori pubblicati della fonte. +2. **Forma chiusa specifica della fonte**: una formula specifica di quella fonte (indicata dove applicabile). +3. **Interpolazione di una tabella P-V-T pubblicata**: non un'equazione analitica, ma un'interpolazione con spline cubica a due stadi (lungo la compressione, poi la temperatura) dei dati tabulati di pressione–volume–temperatura della fonte. + +Le fonti che FormEOS visualizza per ciascun materiale sono elencate di seguito (i parametri sono i valori pubblicati codificati direttamente nell'implementazione; K0 in GPa, temperatura in K, rapporto di volume V/V0). Per le forme di BM3/BM4/Vinet/Mie-Grüneisen-Debye, vedi la sezione precedente. + +### Oro (Au) + +| Fonte | Modello | Parametri principali | +| --- | --- | --- | +| Jamieson82 | spline di una tabella P-V-T | compressione x=1−V/V0, T=200–1500 K | +| Anderson89 | BM3 + termine termico lineare | K0=166.65, K0'=5.4823, ∂K/∂T=−0.0115 | +| Sim02 | BM3 + Mie-Grüneisen-Debye | K0=167, K0'=5.0; θ0=170, γ0=2.97, q=1.0, n=1 | +| Tsuchiya03 | spline di una tabella P-V-T | T=300–2500 K | +| Yokoo09 | spline di una tabella P-V-T | T=0–3000 K | +| Fratanduono21 | Vinet (isoterma) | K0=170.09, K0'=5.880 | + +Termine termico di Anderson89: $\Delta P_\text{th} = \left[0.00714 + (\partial K/\partial T)\ln(V_0/V)\right](T-300)$. + +### Platino (Pt) + +| Fonte | Modello | Parametri principali | +| --- | --- | --- | +| Jamieson82 | spline di una tabella P-V-T | T=200–1500 K | +| Holmes89 | Vinet (isoterma) + termine termico lineare | K0=266, K0'=5.81, αT=0.261 | +| Matsui09 | Vinet + Mie-Grüneisen-Debye + termine elettronico Pel | K0=273, K0'=5.20; θ0=230, γ0=2.70, q=1.10 | +| Yokoo09 | spline di una tabella P-V-T | T=0–3000 K | +| Fratanduono21 | Vinet (isoterma) | K0=259.7, K0'=5.839 | + +Termine termico di Holmes89: $\Delta P_\text{th} = \alpha_T K_0 (T-300)/10000$. La pressione elettronica $P_\text{el}$ di Matsui09 è un polinomio cubico nella temperatura (~0.04 GPa al riferimento di 300 K). + +### Argon (Ar) + +| Fonte | Modello | Parametri principali | +| --- | --- | --- | +| Ross86 | spline di una tabella P-V (isoterma a 273 K) | volume molare [cm³/mol] interpolato | +| Jephcoat98 | BM3 + Mie-Grüneisen-Debye | K0=3.03, K0'=7.24; θ0=93.3, γ0=0.5, T0=4 K | + +Jephcoat98 rende γ lineare nel volume: $\gamma = \gamma_0 + \gamma_1 (V/V_0)$ (γ1=2.20, θ fissata a θ0). + +### Ossido di magnesio (MgO) + +| Fonte | Modello | Parametri principali | +| --- | --- | --- | +| Jackson98 | BM3 + Mie-Grüneisen-Debye | K0=162.5, K0'=4.13; θ0=673, γ0=1.41, q=1.3, n=2 | +| Dewaele00 | BM3 + Mie-Grüneisen-Debye | K0=161, K0'=3.94; θ0=800, γ0=1.45, q=0.8, n=2 | +| Aizawa06 | BM3 + Mie-Grüneisen-Debye | K0=160, K0'=4.15; θ0=773, γ0=1.41, q=0.7, n=2 | +| Tange09 Vinet | Vinet + termico di Tange | K0=160.63, K0'=4.367; θ0=761, γ0=1.442, a=0.138, b=5.4 | +| Tange09 BM | BM3 + termico di Tange | K0=160.64, K0'=4.221; θ0=761, γ0=1.431, a=0.29, b=3.5 | + +Il termine termico di Tange usa una dipendenza dal volume $\gamma=\gamma_0\left[1+a\left((V/V_0)^{b}-1\right)\right]$ e approssima l'energia interna di Debye con un polinomio in θ/T. + +### Cloruro di sodio NaCl (struttura B2) + +| Fonte | Modello | Parametri principali | +| --- | --- | --- | +| Sata02 (scala Pt) | forma chiusa di Decker/Sata | Pr=31.14, Kr=143.5, V0=27.17 ų | +| Sata02 (scala MgO) | forma chiusa di Decker/Sata | Pr=32.15, Kr=141.0, V0=27.17 ų | +| Ueda08 | Vinet + termine termico lineare | K0=28.45, K0'=5.16; termico 0.00468(T−300) | +| Sakai11 BM | BM3 (isoterma) | K0=47.00, K0'=4.10, V0=37.73 ų | +| Sakai11 Vinet | Vinet (isoterma) | K0=40.40, K0'=5.04, V0=37.73 ų | + +Forma di Sata: $P = P_r (V/V_0)^{-2/3}\exp\!\left[-(3K_r/P_r-2)\left((V/V_0)^{1/3}-1\right)\right]$. + +### Cloruro di sodio NaCl (struttura B1) + +| Fonte | Modello | Parametri principali | +| --- | --- | --- | +| Brown99 | spline di una tabella P-V-T | T=300–1200 K | +| Matsui12 | BM4 + Mie-Grüneisen-Debye | K0=23.7, K0'=5.14, K0''=−0.392; θ0=279, γ0=1.56, q=0.96, n=2 | +| Skelton84 | spline di una tabella P-V-T (deformazione lineare 1−a/a0) | T=0–298 K | + +### Corindone Al2O3 + +| Fonte | Modello | Parametri principali | +| --- | --- | --- | +| Dubrovinsky98 | BM3 (K0, V0 corretti in temperatura) | K0=258, K0'=4.88, ∂K/∂T=−0.020; espansione termica a=2.6e−5, b=1.81e−9, c=−0.67 | + +La BM3 è valutata con $K_T=258+(\partial K/\partial T)(T-300)$ e il volume termicamente espanso $V_0(T)=V_0\exp\!\left[a(T-T_0)+\tfrac{b}{2}(T^2-T_0^2)-c(1/T-1/T_0)\right]$. + +### Renio (Re) + +| Fonte | Modello | Parametri principali | +| --- | --- | --- | +| Zha04 | spline di una tabella P-V-T | x=1−V/V0=0–0.20, T=300–3000 K | +| Anz | Vinet (isoterma) | K0=352.6, K0'=4.56, V0=29.467 ų | +| Sakai | Vinet (isoterma) | K0=358, K0'=4.8, V0=29.47 ų | +| Dub | BM4 (isoterma) | K0=342, K0'=6.15, K0''=−0.029, V0=29.46 ų | + +### Molibdeno (Mo) + +| Fonte | Modello | Parametri principali | +| --- | --- | --- | +| Huang16 | BM3 + Mie-Grüneisen-Debye | K0=255, K0'=4.25; θ0=470, γ0=2.01, q=0.6, n=1, z=2 | +| Zhao00 | BM4 + correzione di espansione termica (T-dependence) | K0=268, K0'=3.81, K0''=−0.0141, ∂K/∂T=−0.0213; espansione termica A=1.31e−5, B=11.2e−9 | + +Zhao00 valuta la BM4 con $K_{T0}=K_0+(\partial K/\partial T)(T-T_0)$ e un $V_0(T)$ corretto termicamente. + +### Piombo (Pb) + +| Fonte | Modello | Parametri principali | +| --- | --- | --- | +| Strassle14 | Vinet (K0, K0', a0 interpolati in temperatura) | B(T), B'(T), a0(T) interpolati linearmente da tabelle misurate (B/B' su 0–300 K, a0 su 0–310 K) | + +## Pagine correlate + +- Per la registrazione dei cristalli e la visualizzazione della lista dei cristalli, vedi pagine correlate come [Informazioni sul profilo](4-profile-parameter.md). + + + +## Tabelle P–V–T usate per l'interpolazione con spline {#pvt-tables} + +Tra le fonti elencate in [Formule per fonte](#per-source), alcune non hanno un'equazione in forma chiusa e ottengono invece la pressione **interpolando con spline una tabella P–V–T pubblicata**. Queste tabelle non sono incluse nella pagina esplicativa esterna ([yseto.net](https://yseto.net/misc/misc-4/misc-4-1)), quindi i dati grezzi usati dall'implementazione sono riprodotti testualmente di seguito (fonte: `EOS.cs` / `FormEOS.cs`). + +**Procedura di interpolazione**: per ciascuna colonna di temperatura viene costruita una spline cubica lungo la compressione \( x \) (di solito \( x = 1 - V/V_0 \); per Skelton la deformazione lineare \( x = 1 - a/a_0 \)) e valutata al valore obiettivo di \( x \); le pressioni risultanti vengono poi interpolate con spline cubica lungo la temperatura \( T \) fino alla temperatura obiettivo (spline a due stadi). Le celle vuote indicano valori assenti dai dati della fonte (non usati nell'interpolazione). Le pressioni sono in GPa se non diversamente indicato. + + +??? note "Oro (Au) — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -2.28 | -1.52 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.11 | 3.88 | 4.66 | 5.43 | 6.2 | 6.98 | 7.75 | + | -0.005 | -1.51 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.1 | 3.88 | 4.65 | 5.42 | 6.2 | 6.97 | 7.75 | 8.52 | + | 0 | -0.7 | 0.05 | 0.82 | 1.59 | 2.36 | 3.13 | 3.9 | 4.68 | 5.45 | 6.23 | 7 | 7.77 | 8.55 | 9.32 | + | 0.005 | 0.13 | 0.89 | 1.65 | 2.42 | 3.19 | 3.96 | 4.74 | 5.51 | 6.28 | 7.06 | 7.83 | 8.61 | 9.38 | 10.16 | + | 0.01 | 1 | 1.75 | 2.52 | 3.29 | 4.06 | 4.83 | 5.6 | 6.38 | 7.15 | 7.92 | 8.7 | 9.47 | 10.25 | 11.02 | + | 0.015 | 1.9 | 2.65 | 3.42 | 4.19 | 4.96 | 5.73 | 6.5 | 7.27 | 8.05 | 8.82 | 9.6 | 10.37 | 11.14 | 11.92 | + | 0.02 | 2.83 | 3.59 | 4.35 | 5.12 | 5.89 | 6.66 | 7.44 | 8.21 | 8.98 | 9.76 | 10.53 | 11.3 | 12.08 | 12.85 | + | 0.025 | 3.8 | 4.56 | 5.32 | 6.09 | 6.86 | 7.63 | 8.4 | 9.18 | 9.95 | 10.72 | 11.5 | 12.27 | 13.05 | 13.82 | + | 0.03 | 4.81 | 5.56 | 6.33 | 7.09 | 7.86 | 8.64 | 9.41 | 10.18 | 10.96 | 11.73 | 12.5 | 13.28 | 14.05 | 14.83 | + | 0.035 | 5.85 | 6.61 | 7.37 | 8.14 | 8.91 | 9.68 | 10.45 | 11.22 | 12 | 12.77 | 13.54 | 14.32 | 15.09 | 15.87 | + | 0.04 | 6.94 | 7.69 | 8.45 | 9.22 | 9.99 | 10.76 | 11.53 | 12.3 | 13.08 | 13.85 | 14.62 | 15.4 | 16.17 | 16.95 | + | 0.045 | 8.06 | 8.81 | 9.57 | 10.34 | 11.11 | 11.88 | 12.65 | 13.42 | 14.2 | 14.97 | 15.74 | 16.52 | 17.29 | 18.07 | + | 0.05 | 9.22 | 9.97 | 10.73 | 11.5 | 12.27 | 13.04 | 13.81 | 14.58 | 15.36 | 16.13 | 16.9 | 17.68 | 18.45 | 19.23 | + | 0.055 | 10.42 | 11.17 | 11.93 | 12.7 | 13.47 | 14.24 | 15.01 | 15.78 | 16.56 | 17.33 | 18.1 | 18.88 | 19.65 | 20.43 | + | 0.06 | 11.66 | 12.41 | 13.17 | 13.94 | 14.71 | 15.48 | 16.25 | 17.02 | 17.8 | 18.57 | 19.34 | 20.12 | 20.89 | 21.67 | + | 0.065 | 12.95 | 13.7 | 14.46 | 15.22 | 15.99 | 16.76 | 17.54 | 18.31 | 19.08 | 19.86 | 20.63 | 21.4 | 22.18 | 22.95 | + | 0.07 | 14.28 | 15.03 | 15.79 | 16.55 | 17.32 | 18.09 | 18.86 | 19.64 | 20.41 | 21.18 | 21.96 | 22.73 | 23.5 | 24.28 | + | 0.075 | 15.65 | 16.4 | 17.16 | 17.93 | 18.69 | 19.47 | 20.24 | 21.01 | 21.78 | 22.56 | 23.33 | 24.1 | 24.88 | 25.65 | + | 0.08 | 17.07 | 17.82 | 18.58 | 19.34 | 20.11 | 20.88 | 21.66 | 22.43 | 23.2 | 23.97 | 24.75 | 25.52 | 26.29 | 27.07 | + | 0.085 | 18.54 | 19.28 | 20.04 | 20.81 | 21.58 | 22.35 | 23.12 | 23.89 | 24.66 | 25.44 | 26.21 | 26.98 | 27.76 | 28.53 | + | 0.09 | 20.05 | 20.8 | 21.56 | 22.32 | 23.09 | 23.86 | 24.63 | 25.4 | 26.17 | 26.95 | 27.72 | 28.5 | 29.27 | 30.04 | + | 0.095 | 21.61 | 22.36 | 23.11 | 23.88 | 24.65 | 25.42 | 26.19 | 26.96 | 27.73 | 28.51 | 29.28 | 30.05 | 30.83 | 31.6 | + | 0.1 | 23.22 | 23.96 | 24.72 | 25.49 | 26.25 | 27.02 | 27.8 | 28.57 | 29.34 | 30.11 | 30.89 | 31.66 | 32.43 | 33.21 | + | 0.105 | 24.88 | 25.62 | 26.38 | 27.14 | 27.91 | 28.68 | 29.45 | 30.22 | 31 | 31.77 | 32.54 | 33.32 | 34.09 | 34.86 | + | 0.11 | 26.59 | 27.33 | 28.09 | 28.85 | 29.62 | 30.39 | 31.16 | 31.93 | 32.7 | 33.47 | 34.25 | 35.02 | 35.79 | 36.57 | + | 0.115 | 28.35 | 29.09 | 29.84 | 30.61 | 31.37 | 32.14 | 32.91 | 33.69 | 34.46 | 35.23 | 36 | 36.78 | 37.55 | 38.32 | + | 0.12 | 30.18 | 30.92 | 31.67 | 32.43 | 33.2 | 33.97 | 34.74 | 35.51 | 36.28 | 37.06 | 37.83 | 38.6 | 39.38 | 40.15 | + | 0.125 | 32.01 | 32.74 | 33.5 | 34.26 | 35.02 | 35.79 | 36.56 | 37.34 | 38.11 | 38.88 | 39.65 | 40.43 | 41.2 | 41.97 | + | 0.13 | 33.89 | 34.62 | 35.37 | 36.14 | 36.9 | 37.67 | 38.44 | 39.21 | 39.99 | 40.76 | 41.53 | 42.3 | 43.08 | 43.85 | + | 0.135 | 35.82 | 36.56 | 37.31 | 38.07 | 38.84 | 39.61 | 40.38 | 41.15 | 41.92 | 42.69 | 43.46 | 44.24 | 45.01 | 45.78 | + | 0.14 | 37.82 | 38.55 | 39.3 | 40.06 | 40.83 | 41.6 | 42.37 | 43.14 | 43.91 | 44.68 | 45.45 | 46.23 | 47 | 47.77 | + | 0.145 | 39.87 | 40.6 | 41.35 | 42.11 | 42.88 | 43.65 | 44.42 | 45.19 | 45.96 | 46.73 | 47.5 | 48.28 | 49.05 | 49.82 | + | 0.15 | 41.98 | 42.71 | 43.46 | 44.22 | 44.99 | 45.76 | 46.53 | 47.3 | 48.07 | 48.84 | 49.61 | 50.39 | 51.16 | 51.93 | + | 0.155 | 44.16 | 44.89 | 45.64 | 46.4 | 47.16 | 47.93 | 48.7 | 49.47 | 50.24 | 51.01 | 51.79 | 52.56 | 53.33 | 54.11 | + | 0.16 | 46.4 | 47.13 | 47.88 | 48.63 | 49.4 | 50.17 | 50.94 | 51.71 | 52.48 | 53.25 | 54.02 | 54.8 | 55.57 | 56.34 | + | 0.165 | 48.71 | 49.43 | 50.18 | 50.94 | 51.7 | 52.47 | 53.24 | 54.01 | 54.78 | 55.55 | 56.33 | 57.1 | 57.87 | 58.64 | + | 0.17 | 51.08 | 51.8 | 52.55 | 53.31 | 54.07 | 54.84 | 55.61 | 56.38 | 57.15 | 57.92 | 58.7 | 59.47 | 60.24 | 61.02 | + | 0.175 | 53.53 | 54.25 | 54.99 | 55.75 | 56.52 | 57.28 | 58.05 | 58.82 | 59.59 | 60.36 | 61.14 | 61.91 | 62.68 | 63.46 | + | 0.18 | 56.04 | 56.76 | 57.51 | 58.27 | 59.03 | 59.8 | 60.56 | 61.33 | 62.11 | 62.88 | 63.65 | 64.42 | 65.19 | 65.97 | + | 0.185 | 58.64 | 59.35 | 60.1 | 60.85 | 61.62 | 62.38 | 63.15 | 63.92 | 64.69 | 65.46 | 66.24 | 67.01 | 67.78 | 68.55 | + | 0.19 | 61.3 | 62.02 | 62.76 | 63.52 | 64.28 | 65.05 | 65.82 | 66.59 | 67.36 | 68.13 | 68.9 | 69.67 | 70.44 | 71.22 | + | 0.195 | 64.05 | 64.76 | 65.51 | 66.26 | 67.02 | 67.79 | 68.56 | 69.33 | 70.1 | 70.87 | 71.64 | 72.41 | 73.19 | 73.96 | + | 0.2 | 66.88 | 67.59 | 68.33 | 69.09 | 69.85 | 70.61 | 71.38 | 72.15 | 72.92 | 73.69 | 74.46 | 75.24 | 76.01 | 76.78 | + | 0.205 | 69.79 | 70.5 | 71.24 | 71.99 | 72.76 | 73.52 | 74.29 | 75.06 | 75.83 | 76.6 | 77.37 | 78.14 | 78.92 | 79.69 | + | 0.21 | 72.79 | 73.49 | 74.23 | 74.99 | 75.75 | 76.51 | 77.28 | 78.05 | 78.82 | 79.59 | 80.36 | 81.14 | 81.91 | 82.68 | + | 0.215 | 75.87 | 76.58 | 77.32 | 78.07 | 78.83 | 79.6 | 80.36 | 81.13 | 81.9 | 82.67 | 83.44 | 84.22 | 84.99 | 85.76 | + | 0.22 | 79.05 | 79.76 | 80.49 | 81.25 | 82.01 | 82.77 | 83.54 | 84.3 | 85.07 | 85.85 | 86.62 | 87.39 | 88.16 | 88.93 | + | 0.225 | 82.32 | 83.03 | 83.76 | 84.51 | 85.27 | 86.04 | 86.8 | 87.57 | 88.34 | 89.11 | 89.88 | 90.66 | 91.43 | 92.2 | + + +??? note "Oro (Au) — Tsuchiya (2003)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | + |---|---|---|---|---|---|---| + | 0 | 0 | 1.52 | 5.35 | 9.19 | 13.04 | 16.88 | + | 0.02 | 3.55 | 5.04 | 8.78 | 12.54 | 16.29 | 20.05 | + | 0.04 | 7.68 | 9.13 | 12.79 | 16.45 | 20.12 | 23.79 | + | 0.06 | 12.42 | 13.83 | 17.4 | 20.98 | 24.56 | 28.14 | + | 0.08 | 17.86 | 19.23 | 22.71 | 26.2 | 29.7 | 33.19 | + | 0.1 | 24.12 | 25.46 | 28.85 | 32.25 | 35.66 | 39.07 | + | 0.12 | 31.3 | 32.6 | 35.9 | 39.22 | 42.54 | 45.86 | + | 0.14 | 39.52 | 40.78 | 43.99 | 47.22 | 50.45 | 53.68 | + | 0.16 | 48.94 | 50.17 | 53.29 | 56.43 | 59.58 | 62.72 | + | 0.18 | 59.76 | 60.95 | 63.98 | 67.03 | 70.09 | 73.15 | + | 0.2 | 72.11 | 73.26 | 76.21 | 79.18 | 82.14 | 85.11 | + | 0.22 | 86.36 | 87.48 | 90.34 | 93.22 | 96.1 | 98.98 | + | 0.24 | 102.65 | 103.73 | 106.5 | 109.29 | 112.08 | 114.88 | + | 0.26 | 121.38 | 122.42 | 125.1 | 127.8 | 130.51 | 133.21 | + | 0.28 | 142.98 | 143.99 | 146.58 | 149.19 | 151.81 | 154.43 | + | 0.3 | 167.77 | 168.74 | 171.24 | 173.77 | 176.3 | 178.83 | + | 0.32 | 196.48 | 197.41 | 199.83 | 202.26 | 204.7 | 207.15 | + | 0.34 | 229.56 | 230.45 | 232.78 | 235.13 | 237.49 | 239.84 | + + +??? note "Oro (Au) — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.73 | 0 | 1.42 | 4.99 | 8.58 | 12.18 | | | + | 0.02 | 1.92 | 3.59 | 4.98 | 8.49 | 12.02 | 15.56 | | | + | 0.04 | 6.08 | 7.7 | 9.07 | 12.53 | 16 | 19.48 | 22.99 | | + | 0.06 | 10.83 | 12.41 | 13.76 | 17.16 | 20.59 | 24.02 | 27.47 | | + | 0.08 | 16.26 | 17.8 | 19.13 | 22.49 | 25.87 | 29.26 | 32.67 | 36.1 | + | 0.1 | 22.46 | 23.96 | 25.27 | 28.59 | 31.93 | 35.29 | 38.66 | 42.06 | + | 0.12 | 29.55 | 31.01 | 32.3 | 35.59 | 38.91 | 42.23 | 45.58 | 48.94 | + | 0.14 | 37.65 | 39.07 | 40.36 | 43.62 | 46.91 | 50.21 | 53.53 | 56.87 | + | 0.16 | 46.93 | 48.31 | 49.59 | 52.83 | 56.1 | 59.39 | 62.69 | 66.01 | + | 0.18 | 57.55 | 58.9 | 60.17 | 63.4 | 66.66 | 69.93 | 73.22 | 76.53 | + | 0.2 | 69.73 | 71.05 | 72.31 | 75.54 | 78.79 | 82.06 | 85.34 | 88.65 | + | 0.22 | 83.71 | 85.01 | 86.27 | 89.49 | 92.74 | 96.01 | 99.3 | 102.61 | + | 0.24 | 99.8 | 101.07 | 102.33 | 105.56 | 108.82 | 112.1 | 115.39 | 118.71 | + | 0.26 | 118.34 | 119.58 | 120.84 | 124.08 | 127.36 | 130.65 | 133.96 | 137.3 | + | 0.28 | 139.75 | 140.96 | 142.23 | 145.49 | 148.78 | 152.1 | 155.43 | 158.79 | + | 0.3 | 164.52 | 165.71 | 166.98 | 170.26 | 173.59 | 176.93 | 180.3 | 183.68 | + | 0.32 | 193.25 | 194.42 | 195.7 | 199.01 | 202.37 | 205.75 | 209.16 | 212.58 | + | 0.34 | 226.67 | 227.82 | 229.1 | 232.46 | 235.86 | 239.29 | 242.74 | 246.2 | + | 0.36 | 265.66 | 266.78 | 268.08 | 271.48 | 274.93 | 278.41 | 281.91 | 285.44 | + | 0.38 | 311.29 | 312.39 | 313.7 | 317.15 | 320.66 | 324.2 | 327.77 | 331.35 | + | 0.4 | 364.87 | 365.95 | 367.27 | 370.78 | 374.37 | 377.98 | 381.61 | 385.26 | + + +??? note "Platino (Pt) — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -3.2 | -2.56 | -1.92 | -1.26 | -0.61 | 0.04 | 0.7 | 1.36 | 2.01 | 2.67 | 3.33 | 3.98 | 4.64 | 5.3 | + | -0.005 | -1.92 | -1.28 | -0.63 | 0.02 | 0.67 | 1.33 | 1.98 | 2.64 | 3.3 | 3.95 | 4.61 | 5.27 | 5.92 | 6.58 | + | 0 | -0.59 | 0.05 | 0.69 | 1.34 | 2 | 2.65 | 3.31 | 3.96 | 4.62 | 5.28 | 5.93 | 6.59 | 7.25 | 7.91 | + | 0.005 | 0.78 | 1.41 | 2.06 | 2.71 | 3.37 | 4.02 | 4.68 | 5.33 | 5.99 | 6.65 | 7.3 | 7.96 | 8.62 | 9.27 | + | 0.01 | 2.19 | 2.83 | 3.47 | 4.12 | 4.78 | 5.43 | 6.09 | 6.74 | 7.4 | 8.06 | 8.72 | 9.37 | 10.03 | 10.69 | + | 0.015 | 3.65 | 4.29 | 4.93 | 5.58 | 6.24 | 6.89 | 7.55 | 8.2 | 8.86 | 9.52 | 10.17 | 10.83 | 11.49 | 12.15 | + | 0.02 | 5.16 | 5.79 | 6.44 | 7.09 | 7.74 | 8.4 | 9.05 | 9.71 | 10.36 | 11.02 | 11.68 | 12.34 | 12.99 | 13.65 | + | 0.025 | 6.71 | 7.35 | 7.99 | 8.64 | 9.3 | 9.95 | 10.61 | 11.26 | 11.92 | 12.58 | 13.23 | 13.89 | 14.55 | 15.2 | + | 0.03 | 8.32 | 8.95 | 9.6 | 10.25 | 10.9 | 11.55 | 12.21 | 12.87 | 13.52 | 14.18 | 14.84 | 15.49 | 16.15 | 16.81 | + | 0.035 | 9.97 | 10.61 | 11.25 | 11.9 | 12.56 | 13.21 | 13.87 | 14.52 | 15.18 | 15.83 | 16.49 | 17.15 | 17.81 | 18.46 | + | 0.04 | 11.68 | 12.32 | 12.96 | 13.61 | 14.26 | 14.92 | 15.57 | 16.23 | 16.89 | 17.54 | 18.2 | 18.86 | 19.51 | 20.17 | + | 0.045 | 13.45 | 14.08 | 14.73 | 15.38 | 16.03 | 16.68 | 17.34 | 17.99 | 18.65 | 19.31 | 19.96 | 20.62 | 21.28 | 21.93 | + | 0.05 | 15.27 | 15.9 | 16.55 | 17.2 | 17.85 | 18.5 | 19.16 | 19.81 | 20.47 | 21.13 | 21.78 | 22.44 | 23.1 | 23.75 | + | 0.055 | 17.15 | 17.78 | 18.43 | 19.07 | 19.73 | 20.38 | 21.04 | 21.69 | 22.35 | 23 | 23.66 | 24.32 | 24.98 | 25.63 | + | 0.06 | 19.09 | 19.72 | 20.36 | 21.01 | 21.67 | 22.32 | 22.97 | 23.63 | 24.29 | 24.94 | 25.6 | 26.26 | 26.91 | 27.57 | + | 0.065 | 21.09 | 21.72 | 22.37 | 23.01 | 23.67 | 24.32 | 24.98 | 25.63 | 26.29 | 26.94 | 27.6 | 28.26 | 28.91 | 29.57 | + | 0.07 | 23.16 | 23.79 | 24.43 | 25.08 | 25.73 | 26.39 | 27.04 | 27.7 | 28.35 | 29.01 | 29.67 | 30.32 | 30.98 | 31.64 | + | 0.075 | 25.29 | 25.92 | 26.56 | 27.21 | 27.86 | 28.52 | 29.17 | 29.83 | 30.48 | 31.14 | 31.8 | 32.45 | 33.11 | 33.77 | + | 0.08 | 27.49 | 28.12 | 28.76 | 29.41 | 30.06 | 30.72 | 31.37 | 32.03 | 32.68 | 33.34 | 34 | 34.65 | 35.31 | 35.97 | + | 0.085 | 29.77 | 30.39 | 31.03 | 31.68 | 32.33 | 32.99 | 33.64 | 34.3 | 34.95 | 35.61 | 36.27 | 36.92 | 37.58 | 38.24 | + | 0.09 | 32.11 | 32.74 | 33.38 | 34.03 | 34.68 | 35.33 | 35.98 | 36.64 | 37.3 | 37.95 | 38.61 | 39.27 | 39.92 | 40.58 | + | 0.095 | 34.53 | 35.16 | 35.8 | 36.44 | 37.1 | 37.75 | 38.4 | 39.06 | 39.71 | 40.37 | 41.03 | 41.68 | 42.34 | 43 | + | 0.1 | 37.03 | 37.65 | 38.29 | 38.94 | 39.59 | 40.25 | 40.9 | 41.55 | 42.21 | 42.87 | 43.52 | 44.18 | 44.84 | 45.49 | + | 0.105 | 39.61 | 40.23 | 40.87 | 41.52 | 42.17 | 42.82 | 43.48 | 44.13 | 44.79 | 45.44 | 46.1 | 46.76 | 47.41 | 48.07 | + | 0.11 | 42.27 | 42.89 | 43.53 | 44.18 | 44.83 | 45.48 | 46.14 | 46.79 | 47.45 | 48.1 | 48.76 | 49.42 | 50.07 | 50.73 | + | 0.115 | 45.02 | 45.64 | 46.28 | 46.93 | 47.58 | 48.23 | 48.88 | 49.54 | 50.19 | 50.85 | 51.51 | 52.16 | 52.82 | 53.48 | + | 0.12 | 47.85 | 48.48 | 49.11 | 49.76 | 50.41 | 51.06 | 51.72 | 52.37 | 53.03 | 53.68 | 54.34 | 55 | 55.65 | 56.31 | + | 0.125 | 50.78 | 51.4 | 52.04 | 52.69 | 53.34 | 53.99 | 54.64 | 55.3 | 55.95 | 56.61 | 57.27 | 57.92 | 58.58 | 59.24 | + | 0.13 | 53.81 | 54.43 | 55.07 | 55.71 | 56.36 | 57.01 | 57.67 | 58.32 | 58.98 | 59.63 | 60.29 | 60.95 | 61.6 | 62.26 | + | 0.135 | 56.93 | 57.55 | 58.19 | 58.83 | 59.48 | 60.13 | 60.79 | 61.44 | 62.1 | 62.75 | 63.41 | 64.07 | 64.72 | 65.38 | + | 0.14 | 60.16 | 60.77 | 61.41 | 62.06 | 62.71 | 63.36 | 64.01 | 64.67 | 65.32 | 65.98 | 66.63 | 67.29 | 67.95 | 68.6 | + | 0.145 | 63.49 | 64.1 | 64.74 | 65.39 | 66.04 | 66.69 | 67.34 | 68 | 68.65 | 69.31 | 69.96 | 70.62 | 71.28 | 71.93 | + | 0.15 | 66.93 | 67.54 | 68.18 | 68.83 | 69.47 | 70.13 | 70.78 | 71.43 | 72.09 | 72.74 | 73.4 | 74.06 | 74.71 | 75.37 | + | 0.155 | 70.48 | 71.1 | 71.73 | 72.38 | 73.03 | 73.68 | 74.33 | 74.99 | 75.64 | 76.3 | 76.95 | 77.61 | 78.27 | 78.92 | + | 0.16 | 74.16 | 74.77 | 75.4 | 76.05 | 76.7 | 77.35 | 78 | 78.66 | 79.31 | 79.97 | 80.62 | 81.28 | 81.94 | 82.59 | + | 0.165 | 77.95 | 78.56 | 79.2 | 79.84 | 80.49 | 81.14 | 81.79 | 82.45 | 83.1 | 83.76 | 84.41 | 85.07 | 85.73 | 86.38 | + | 0.17 | 81.87 | 82.48 | 83.12 | 83.76 | 84.41 | 85.06 | 85.71 | 86.37 | 87.02 | 87.68 | 88.33 | 88.99 | 89.65 | 90.3 | + | 0.175 | 85.93 | 86.54 | 87.17 | 87.81 | 88.46 | 89.11 | 89.76 | 90.42 | 91.07 | 91.73 | 92.38 | 93.04 | 93.7 | 94.35 | + | 0.18 | 90.11 | 90.72 | 91.36 | 92 | 92.65 | 93.3 | 93.95 | 94.6 | 95.26 | 95.91 | 96.57 | 97.23 | 97.88 | 98.54 | + + +??? note "Platino (Pt) — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.76 | 0 | 1.52 | 5.37 | 9.25 | 13.15 | 17.09 | 21.06 | + | 0.02 | 4.18 | 5.89 | 7.38 | 11.16 | 14.97 | 18.81 | 22.67 | 26.57 | + | 0.04 | 10.9 | 12.55 | 14.02 | 17.74 | 21.49 | 25.27 | 29.07 | 32.92 | + | 0.06 | 18.48 | 20.09 | 21.53 | 25.2 | 28.91 | 32.63 | 36.39 | 40.18 | + | 0.08 | 27.06 | 28.62 | 30.04 | 33.67 | 37.33 | 41.02 | 44.73 | 48.48 | + | 0.1 | 36.76 | 38.28 | 39.68 | 43.28 | 46.9 | 50.56 | 54.24 | 57.96 | + | 0.12 | 47.73 | 49.21 | 50.61 | 54.18 | 57.78 | 61.4 | 65.06 | 68.76 | + | 0.14 | 60.16 | 61.61 | 63 | 66.54 | 70.13 | 73.74 | 77.38 | 81.06 | + | 0.16 | 74.26 | 75.68 | 77.06 | 80.59 | 84.17 | 87.77 | 91.41 | 95.08 | + | 0.18 | 90.28 | 91.66 | 93.04 | 96.57 | 100.14 | 103.74 | 107.38 | 111.05 | + | 0.2 | 108.48 | 109.85 | 111.22 | 114.75 | 118.33 | 121.94 | 125.58 | 129.26 | + | 0.22 | 129.22 | 130.56 | 131.93 | 135.48 | 139.07 | 142.7 | 146.35 | 150.05 | + | 0.24 | 152.88 | 154.2 | 155.57 | 159.14 | 162.75 | 166.4 | 170.08 | 173.8 | + | 0.26 | 179.94 | 181.23 | 182.61 | 186.2 | 189.84 | 193.52 | 197.24 | 200.98 | + | 0.28 | 210.93 | 212.2 | 213.59 | 217.21 | 220.9 | 224.61 | 228.37 | 232.15 | + | 0.3 | 246.53 | 247.77 | 249.17 | 252.83 | 256.56 | 260.33 | 264.13 | 267.97 | + | 0.32 | 287.51 | 288.74 | 290.14 | 293.85 | 297.64 | 301.46 | 305.32 | 309.21 | + | 0.34 | 334.83 | 336.03 | 337.45 | 341.21 | 345.06 | 348.95 | 352.87 | 356.83 | + | 0.36 | 389.62 | 390.8 | 392.23 | 396.06 | 399.98 | 403.94 | 407.94 | 411.97 | + | 0.38 | 453.28 | 454.44 | 455.89 | 459.79 | 463.78 | 467.83 | 471.9 | 476.02 | + | 0.4 | 527.51 | 528.64 | 530.11 | 534.08 | 538.17 | 542.3 | 546.47 | 550.69 | + + +??? note "NaCl (B1) — Brown (1999)" + + | x = 1−V/V₀ | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | + |---|---|---|---|---|---|---|---|---|---|---| + | 0.3197 | 23.68 | 23.91 | 24.15 | 24.4 | 24.64 | 24.89 | 25.14 | 25.39 | 25.64 | 25.9 | + | 0.3147 | 22.88 | 23.11 | 23.36 | 23.6 | 23.85 | 24.1 | 24.35 | 24.6 | 24.85 | 25.11 | + | 0.31 | 22.1 | 22.34 | 22.58 | 22.83 | 23.08 | 23.33 | 23.58 | 23.83 | 24.09 | 24.34 | + | 0.305 | 21.35 | 21.59 | 21.83 | 22.08 | 22.33 | 22.58 | 22.83 | 23.08 | 23.34 | 23.59 | + | 0.3002 | 20.62 | 20.85 | 21.1 | 21.35 | 21.6 | 21.85 | 22.1 | 22.36 | 22.61 | 22.87 | + | 0.2952 | 19.9 | 20.14 | 20.39 | 20.64 | 20.89 | 21.14 | 21.39 | 21.65 | 21.9 | 22.16 | + | 0.2903 | 19.21 | 19.45 | 19.69 | 19.94 | 20.2 | 20.45 | 20.7 | 20.96 | 21.22 | 21.47 | + | 0.2855 | 18.53 | 18.77 | 19.02 | 19.27 | 19.52 | 19.78 | 20.03 | 20.29 | 20.55 | 20.8 | + | 0.2805 | 17.87 | 18.12 | 18.37 | 18.62 | 18.87 | 19.13 | 19.38 | 19.64 | 19.9 | 20.16 | + | 0.2755 | 17.24 | 17.48 | 17.73 | 17.98 | 18.24 | 18.49 | 18.75 | 19.01 | 19.27 | 19.53 | + | 0.2708 | 16.62 | 16.86 | 17.11 | 17.36 | 17.62 | 17.88 | 18.14 | 18.39 | 18.65 | 18.91 | + | 0.2658 | 16.01 | 16.26 | 16.51 | 16.76 | 17.02 | 17.28 | 17.54 | 17.8 | 18.06 | 18.32 | + | 0.261 | 15.43 | 15.67 | 15.93 | 16.18 | 16.44 | 16.7 | 16.96 | 17.22 | 17.48 | 17.74 | + | 0.2561 | 14.86 | 15.11 | 15.36 | 15.62 | 15.87 | 16.13 | 16.39 | 16.66 | 16.92 | 17.18 | + | 0.2511 | 14.31 | 14.55 | 14.81 | 15.07 | 15.33 | 15.59 | 15.85 | 16.11 | 16.37 | 16.63 | + | 0.2463 | 13.77 | 14.02 | 14.27 | 14.53 | 14.79 | 15.05 | 15.32 | 15.58 | 15.84 | 16.1 | + | 0.2413 | 13.25 | 13.5 | 13.75 | 14.01 | 14.27 | 14.54 | 14.8 | 15.06 | 15.33 | 15.59 | + | 0.2364 | 12.74 | 12.99 | 13.25 | 13.51 | 13.77 | 14.03 | 14.3 | 14.56 | 14.83 | 15.09 | + | 0.2316 | 12.25 | 12.5 | 12.76 | 13.02 | 13.28 | 13.55 | 13.81 | 14.08 | 14.34 | 14.61 | + | 0.2266 | 11.78 | 12.03 | 12.29 | 12.55 | 12.81 | 13.07 | 13.34 | 13.61 | 13.87 | 14.14 | + | 0.2219 | 11.31 | 11.56 | 11.82 | 12.09 | 12.35 | 12.62 | 12.88 | 13.15 | 13.42 | 13.68 | + | 0.2169 | 10.86 | 11.12 | 11.38 | 11.64 | 11.9 | 12.17 | 12.44 | 12.71 | 12.97 | 13.24 | + | 0.2119 | 10.43 | 10.68 | 10.94 | 11.21 | 11.47 | 11.74 | 12.01 | 12.27 | 12.54 | 12.81 | + | 0.2071 | 10 | 10.26 | 10.52 | 10.78 | 11.05 | 11.32 | 11.59 | 11.86 | 12.13 | 12.4 | + | 0.2022 | 9.59 | 9.85 | 10.11 | 10.38 | 10.64 | 10.91 | 11.18 | 11.45 | 11.72 | 11.99 | + | 0.1972 | 9.19 | 9.45 | 9.71 | 9.98 | 10.25 | 10.52 | 10.79 | 11.06 | 11.33 | 11.6 | + | 0.1924 | 8.81 | 9.06 | 9.33 | 9.6 | 9.86 | 10.13 | 10.41 | 10.68 | 10.95 | 11.22 | + | 0.1874 | 8.43 | 8.69 | 8.95 | 9.22 | 9.49 | 9.76 | 10.03 | 10.31 | 10.58 | 10.85 | + | 0.1827 | 8.06 | 8.32 | 8.59 | 8.86 | 9.13 | 9.4 | 9.67 | 9.95 | 10.22 | 10.49 | + | 0.1777 | 7.71 | 7.97 | 8.24 | 8.51 | 8.78 | 9.05 | 9.33 | 9.6 | 9.87 | 10.15 | + | 0.1727 | 7.37 | 7.63 | 7.9 | 8.17 | 8.44 | 8.71 | 8.99 | 9.26 | 9.54 | 9.81 | + | 0.168 | 7.03 | 7.3 | 7.56 | 7.84 | 8.11 | 8.38 | 8.66 | 8.93 | 9.21 | 9.48 | + | 0.163 | 6.71 | 6.97 | 7.24 | 7.51 | 7.79 | 8.06 | 8.34 | 8.61 | 8.89 | 9.17 | + | 0.1582 | 6.39 | 6.66 | 6.93 | 7.2 | 7.48 | 7.75 | 8.03 | 8.31 | 8.58 | 8.86 | + | 0.1532 | 6.09 | 6.35 | 6.63 | 6.9 | 7.17 | 7.45 | 7.73 | 8.01 | 8.28 | 8.56 | + | 0.1483 | 5.79 | 6.06 | 6.33 | 6.61 | 6.88 | 7.16 | 7.44 | 7.72 | 7.99 | 8.27 | + | 0.1435 | 5.5 | 5.77 | 6.04 | 6.32 | 6.6 | 6.88 | 7.15 | 7.43 | 7.71 | 7.99 | + | 0.1336 | 4.95 | 5.22 | 5.5 | 5.78 | 6.06 | 6.33 | 6.62 | 6.9 | 7.18 | 7.46 | + | 0.1238 | 4.44 | 4.71 | 4.99 | 5.26 | 5.55 | 5.83 | 6.11 | 6.39 | 6.67 | 6.96 | + | 0.1141 | 3.95 | 4.22 | 4.5 | 4.78 | 5.07 | 5.35 | 5.63 | 5.92 | 6.2 | 6.49 | + | 0.1043 | 3.49 | 3.77 | 4.05 | 4.33 | 4.62 | 4.9 | 5.19 | 5.47 | 5.76 | 6.04 | + | 0.0944 | 3.07 | 3.34 | 3.62 | 3.91 | 4.19 | 4.48 | 4.77 | 5.05 | 5.34 | 5.63 | + | 0.0846 | 2.66 | 2.94 | 3.22 | 3.51 | 3.8 | 4.08 | 4.37 | 4.66 | 4.95 | 5.24 | + | 0.0749 | 2.28 | 2.56 | 2.85 | 3.13 | 3.42 | 3.71 | 4 | 4.29 | 4.58 | 4.87 | + | 0.0652 | 1.92 | 2.2 | 2.49 | 2.78 | 3.07 | 3.36 | 3.65 | 3.94 | 4.23 | 4.52 | + | 0.0554 | 1.58 | 1.86 | 2.15 | 2.44 | 2.73 | 3.02 | 3.31 | 3.6 | 3.89 | 4.19 | + | 0.0407 | 1.1 | 1.39 | 1.68 | 1.97 | 2.26 | 2.55 | 2.84 | 3.13 | 3.43 | 3.72 | + | 0.026 | 0.67 | 0.95 | 1.24 | 1.53 | 1.82 | 2.12 | 2.41 | 2.7 | 3 | 3.29 | + | 0.0113 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | 2.6 | 2.9 | + | 0.0015 | 0.03 | 0.32 | 0.6 | 0.89 | 1.19 | 1.48 | 1.77 | 2.06 | 2.36 | 2.65 | + | 0 | 0 | | | | | | | | | | + | -0.0035 | -0.09 | 0.2 | 0.49 | 0.78 | 1.07 | 1.36 | 1.65 | 1.95 | 2.24 | 2.53 | + | -0.0132 | | -0.02 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | + | -0.0229 | | | 0.06 | 0.35 | 0.64 | 0.93 | 1.22 | 1.51 | 1.8 | 2.09 | + | -0.0329 | | | -0.13 | 0.15 | 0.44 | 0.73 | 1.02 | 1.31 | 1.6 | 1.89 | + | -0.0426 | | | | -0.03 | 0.25 | 0.54 | 0.83 | 1.11 | 1.4 | 1.69 | + | -0.0524 | | | | | 0.08 | 0.36 | 0.65 | 0.93 | 1.22 | 1.5 | + | -0.0671 | | | | | -0.16 | 0.12 | 0.4 | 0.68 | 0.96 | 1.25 | + | -0.0818 | | | | | | -0.1 | 0.17 | 0.45 | 0.73 | 1.01 | + | -0.1013 | | | | | | | -0.09 | 0.18 | 0.46 | 0.73 | + | -0.121 | | | | | | | | -0.05 | 0.22 | 0.48 | + | -0.1405 | | | | | | | | | 0.01 | 0.27 | + | -0.1602 | | | | | | | | | -0.18 | 0.08 | + | -0.1699 | | | | | | | | | | -0.01 | + + +??? note "NaCl (B1) — Skelton et al. (1984)" + + | x = 1−a/a₀ | 0 K | 40 K | 60 K | 80 K | 100 K | 120 K | 140 K | 160 K | 200 K | 250 K | 298 K | + |---|---|---|---|---|---|---|---|---|---|---|---| + | 0 | | | | | | | | | | | 0 | + | 0.002 | | | | | | | | | | 0.009 | 0.144 | + | 0.004 | | | | | | | | | 0.022 | 0.16 | 0.294 | + | 0.006 | | | | | | | 0.023 | 0.072 | 0.175 | 0.313 | 0.447 | + | 0.008 | 0.012 | 0.016 | 0.032 | 0.06 | 0.096 | 0.137 | 0.183 | 0.231 | 0.334 | 0.472 | 0.606 | + | 0.01 | 0.178 | 0.183 | 0.198 | 0.225 | 0.262 | 0.302 | 0.348 | 0.396 | 0.499 | 0.636 | 0.77 | + | 0.012 | 0.349 | 0.353 | 0.368 | 0.395 | 0.431 | 0.471 | 0.516 | 0.564 | 0.667 | 0.804 | 0.938 | + | 0.016 | 0.707 | 0.71 | 0.725 | 0.751 | 0.786 | 0.825 | 0.871 | 0.918 | 1.02 | 1.157 | 1.291 | + | 0.02 | 1.087 | 1.091 | 1.104 | 1.13 | 1.164 | 1.203 | 1.248 | 1.295 | 1.397 | 1.533 | 1.667 | + | 0.024 | 1.49 | 1.493 | 1.506 | 1.531 | 1.565 | 1.603 | 1.647 | 1.695 | 1.796 | 1.931 | 2.065 | + | 0.028 | 1.919 | 1.921 | 1.933 | 1.957 | 1.99 | 2.028 | 2.072 | 2.119 | 2.219 | 2.355 | 2.488 | + | 0.032 | 2.373 | 2.375 | 2.386 | 2.409 | 2.442 | 2.479 | 2.522 | 2.569 | 2.669 | 2.804 | 2.937 | + | 0.036 | 2.854 | 2.855 | 2.866 | 2.889 | 2.92 | 2.957 | 3 | 3.046 | 3.145 | 3.28 | 3.413 | + | 0.04 | 3.364 | 3.365 | 3.376 | 3.397 | 3.427 | 3.464 | 3.506 | 3.552 | 3.651 | 3.785 | 3.918 | + | 0.044 | 3.904 | 3.905 | 3.915 | 3.935 | 3.965 | 4.001 | 4.043 | 4.088 | 4.187 | 4.321 | 4.453 | + | 0.048 | 4.476 | 4.477 | 4.486 | 4.506 | 4.535 | 4.57 | 4.612 | 4.657 | 4.755 | 4.888 | 5.02 | + | 0.052 | 5.081 | 5.082 | 5.09 | 5.109 | 5.138 | 5.172 | 5.214 | 5.258 | 5.355 | 5.488 | 5.62 | + | 0.056 | 5.721 | 5.722 | 5.73 | 5.748 | 5.776 | 5.81 | 5.85 | 5.895 | 5.991 | 6.124 | 6.255 | + | 0.06 | 6.4 | 6.399 | 6.407 | 6.424 | 6.451 | 6.485 | 6.525 | 6.569 | 6.665 | 6.797 | 6.928 | + | 0.064 | 7.117 | 7.117 | 7.124 | 7.14 | 7.166 | 7.199 | 7.239 | 7.282 | 7.378 | 7.509 | 7.64 | + | 0.068 | 7.875 | 7.875 | 7.881 | 7.897 | 7.923 | 7.955 | 7.994 | 8.037 | 8.132 | 8.263 | 8.393 | + | 0.072 | 8.677 | 8.676 | 8.682 | 8.697 | 8.722 | 8.753 | 8.792 | 8.835 | 8.929 | 9.059 | 9.189 | + | 0.076 | 9.524 | 9.523 | 9.528 | 9.543 | 9.567 | 9.598 | 9.636 | 9.678 | 9.771 | 9.901 | 10.031 | + | 0.08 | 10.419 | 10.418 | 10.423 | 10.437 | 10.46 | 10.49 | 10.528 | 10.57 | 10.662 | 10.792 | 10.921 | + | 0.084 | 11.365 | 11.363 | 11.368 | 11.381 | 11.403 | 11.433 | 11.47 | 11.511 | 11.603 | 11.732 | 11.861 | + | 0.088 | 12.364 | 12.362 | 12.366 | 12.379 | 12.4 | 12.43 | 12.466 | 12.507 | 12.598 | 12.726 | 12.855 | + | 0.092 | 13.421 | 13.418 | 13.422 | 13.434 | 13.455 | 13.483 | 13.52 | 13.56 | 13.65 | 13.778 | 13.906 | + | 0.096 | 14.535 | 14.533 | 14.536 | 14.547 | 14.567 | 14.595 | 14.631 | 14.671 | 14.76 | 14.887 | 15.015 | + | 0.1 | 15.713 | 15.71 | 15.713 | 15.723 | 15.742 | 15.77 | 15.805 | 15.844 | 15.933 | 16.06 | 16.187 | + | 0.104 | 16.956 | 16.953 | 16.956 | 16.965 | 16.984 | 17.011 | 17.045 | 17.084 | 17.173 | 17.298 | 17.425 | + | 0.108 | 18.268 | 18.264 | 18.266 | 18.275 | 18.293 | 18.32 | 18.354 | 18.392 | 18.48 | 18.604 | 18.731 | + | 0.112 | 19.653 | 19.65 | 19.651 | 19.66 | 19.677 | 19.703 | 19.736 | 19.774 | 19.861 | 19.985 | 20.111 | + | 0.116 | 21.115 | 21.111 | 21.112 | 21.12 | 21.136 | 21.162 | 21.195 | 21.232 | 21.318 | 21.441 | 21.567 | + | 0.12 | 22.658 | 22.654 | 22.655 | 22.662 | 22.678 | 22.703 | 22.735 | 22.772 | 22.857 | 22.98 | 23.105 | + | 0.124 | 24.286 | 24.281 | 24.282 | 24.289 | 24.304 | 24.328 | 24.36 | 24.396 | 24.48 | 24.602 | 24.727 | + | 0.126 | 25.134 | 25.129 | 25.13 | 25.136 | 25.15 | 25.174 | 25.206 | 25.242 | 25.326 | 25.448 | 25.572 | + | 0.128 | 26.003 | 25.999 | 25.999 | 26.005 | 26.019 | 26.043 | 26.074 | 26.11 | 26.194 | 26.315 | 26.439 | + | 0.13 | 26.898 | 26.893 | 26.894 | 26.899 | 26.913 | 26.936 | 26.968 | 27.003 | 27.086 | 27.207 | 27.331 | + | 0.132 | 27.816 | 27.811 | 27.811 | 27.816 | 27.83 | 27.853 | 27.884 | 27.919 | 28.002 | 28.122 | 28.246 | + | 0.134 | 28.76 | 28.755 | 28.755 | 28.759 | 28.773 | 28.796 | 28.826 | 28.861 | 28.944 | 29.064 | 29.187 | + | 0.136 | 29.729 | 29.723 | 29.723 | 29.728 | 29.741 | 29.763 | 29.793 | 29.828 | 29.91 | 30.03 | 30.153 | + | 0.138 | 30.723 | 30.718 | 30.718 | 30.722 | 30.735 | 30.757 | 30.787 | 30.821 | 30.903 | 31.022 | 31.145 | + + +??? note "Renio (Re) — Zha et al. (2004)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---| + | 0 | 0 | 1.31 | 4.81 | 8.54 | 12.42 | 16.34 | 20.26 | + | 0.01 | 3.7 | 5.02 | 8.53 | 12.25 | 16.09 | 19.98 | 23.86 | + | 0.02 | 7.61 | 8.94 | 12.46 | 16.16 | 19.97 | 23.82 | 27.67 | + | 0.03 | 11.74 | 13.07 | 16.6 | 20.29 | 24.07 | 27.88 | 31.69 | + | 0.04 | 16.11 | 17.45 | 20.98 | 24.64 | 28.39 | 32.16 | 35.93 | + | 0.05 | 20.73 | 22.07 | 25.61 | 29.24 | 32.96 | 36.68 | 40.41 | + | 0.06 | 25.61 | 26.95 | 30.49 | 34.1 | 37.78 | 41.46 | 45.14 | + | 0.07 | 30.77 | 32.11 | 35.65 | 39.23 | 42.87 | 46.5 | 50.14 | + | 0.08 | 36.23 | 37.57 | 41.11 | 44.64 | 48.24 | 51.83 | 55.42 | + | 0.09 | 42 | 43.35 | 46.87 | 50.37 | 53.93 | 57.47 | 61 | + | 0.1 | 48.11 | 49.46 | 52.96 | 56.42 | 59.93 | 63.42 | 66.91 | + | 0.11 | 54.58 | 55.92 | 59.41 | 62.82 | 66.28 | 69.72 | 73.15 | + | 0.12 | 61.43 | 62.76 | 66.23 | 69.58 | 73 | 76.39 | 79.76 | + | 0.13 | 68.68 | 70 | 73.44 | 76.74 | 80.11 | 83.44 | 86.75 | + | 0.14 | 76.36 | 77.68 | 81.07 | 84.32 | 87.63 | 90.9 | 94.16 | + | 0.15 | 84.49 | 85.8 | 89.16 | 92.33 | 95.59 | 98.81 | 102 | + | 0.16 | 93.12 | 94.41 | 97.72 | 100.82 | 104.02 | 107.18 | 110.31 | + | 0.17 | 102.27 | 103.54 | 106.79 | 109.82 | 112.96 | 116.06 | 119.12 | + | 0.18 | 111.97 | 113.23 | 116.41 | 119.35 | 122.43 | 125.46 | 128.46 | + | 0.19 | 122.26 | 123.5 | 126.61 | 129.45 | 132.47 | 135.44 | 138.37 | + | 0.2 | 133.19 | 134.4 | 137.42 | 140.17 | 143.12 | 146.03 | 148.89 | + + +??? note "Argon (Ar) — Ross et al. (1986) (isoterma a 273 K; volume molare → pressione)" + + | Vₘ [cm³/mol] | P [GPa] (273 K) | + |---|---| + | 19 | 1.6 | + | 18 | 2.1 | + | 17 | 2.8 | + | 16 | 3.8 | + | 15 | 5.3 | + | 14 | 7.5 | + | 13 | 10.7 | + | 12 | 15.5 | + | 11 | 22.9 | + | 10 | 34.7 | + | 9 | 54 | + | 8 | 86.8 | + | 7 | 145.3 | + | 6 | 256 | + | 5 | 484.1 | + | 4.5 | 689.2 | + + +??? note "Piombo (Pb) — Strässle et al. (2014) (parametri dipendenti dalla temperatura)" + + a₀(T), B(T), B′(T) sono interpolati linearmente in T, quindi viene valutata l'EOS di Vinet. + + **Tabella del modulo di compressibilità** + + | T [K] | B [GPa] | B′ | + |---|---|---| + | 0 | 48.3298 | 5.4511 | + | 20 | 48.2387 | 5.4542 | + | 40 | 47.9462 | 5.4644 | + | 60 | 47.5019 | 5.4801 | + | 80 | 47 | 5.4979 | + | 100 | 46.4875 | 5.5165 | + | 120 | 45.9743 | 5.5353 | + | 140 | 45.4578 | 5.5545 | + | 160 | 44.9356 | 5.5742 | + | 180 | 44.4073 | 5.5945 | + | 200 | 43.8743 | 5.6152 | + | 220 | 43.3386 | 5.6364 | + | 240 | 42.8019 | 5.658 | + | 260 | 42.2659 | 5.6799 | + | 280 | 41.7317 | 5.7021 | + | 300 | 41.2 | 5.7245 | + + **Tabella del parametro reticolare a pressione ambiente** + + | T [K] | a₀ [Å] | + |---|---| + | 0 | 4.91366 | + | 5 | 4.9137 | + | 10 | 4.91378 | + | 15 | 4.91391 | + | 20 | 4.9141 | + | 25 | 4.91436 | + | 30 | 4.91469 | + | 35 | 4.91508 | + | 40 | 4.91552 | + | 45 | 4.91601 | + | 50 | 4.91654 | + | 55 | 4.9171 | + | 60 | 4.91768 | + | 65 | 4.91828 | + | 70 | 4.9189 | + | 75 | 4.91952 | + | 80 | 4.92014 | + | 85 | 4.92077 | + | 90 | 4.9214 | + | 95 | 4.92203 | + | 100 | 4.92267 | + | 105 | 4.9233 | + | 110 | 4.92394 | + | 115 | 4.92457 | + | 120 | 4.92521 | + | 125 | 4.92585 | + | 130 | 4.9265 | + | 135 | 4.92714 | + | 140 | 4.92779 | + | 145 | 4.92844 | + | 150 | 4.92909 | + | 155 | 4.92975 | + | 160 | 4.93041 | + | 165 | 4.93108 | + | 170 | 4.93174 | + | 175 | 4.93241 | + | 180 | 4.93308 | + | 185 | 4.93376 | + | 190 | 4.93444 | + | 195 | 4.93511 | + | 200 | 4.9358 | + | 205 | 4.93648 | + | 210 | 4.93717 | + | 215 | 4.93785 | + | 220 | 4.93854 | + | 225 | 4.93923 | + | 230 | 4.93993 | + | 235 | 4.94062 | + | 240 | 4.94131 | + | 245 | 4.94201 | + | 250 | 4.9427 | + | 255 | 4.9434 | + | 260 | 4.9441 | + | 265 | 4.9448 | + | 270 | 4.9455 | + | 275 | 4.94619 | + | 280 | 4.94689 | + | 285 | 4.9476 | + | 290 | 4.9483 | + | 295 | 4.949 | + | 300 | 4.9497 | + | 305 | 4.9504 | + | 310 | 4.9511 | + diff --git a/docs/src/it/6-fitting-diffraction-peaks.md b/docs/src/it/6-fitting-diffraction-peaks.md new file mode 100644 index 0000000..ccc05a9 --- /dev/null +++ b/docs/src/it/6-fitting-diffraction-peaks.md @@ -0,0 +1,133 @@ + +# Fitting dei picchi di diffrazione + +Lo strumento `Fitting diffraction peaks` esegue il fitting dei picchi di un profilo di diffrazione con una funzione appropriata, ricava la distanza interplanare (valore d) dalla posizione 2θ di ciascun picco e raffina i parametri reticolari con il metodo dei minimi quadrati. Viene avviato dalla barra degli strumenti della finestra principale. + +![Intera finestra del fitting dei picchi](../assets/cap-it-auto/FormFitting.png) + +## Flusso di lavoro di base + +1. Seleziona il cristallo di interesse nell'elenco dei cristalli (in modalità multi-profilo, seleziona anche il profilo su cui vuoi lavorare). +2. Nella finestra principale, trascina con il mouse le linee di diffrazione in modo che si sovrappongano il più possibile ai picchi misurati. +3. Scegli gli indici delle linee di diffrazione di cui vuoi eseguire il fitting dall'elenco dei picchi di diffrazione (una casella di elenco con caselle di controllo). +4. Una volta scelti indici indipendenti in numero sufficiente affinché il calcolo dei minimi quadrati sia risolvibile, i parametri reticolari più probabili compaiono, con i relativi errori, nel pannello `Optimized cell constants` (Parametri di cella ottimizzati) in basso a destra. +5. Premi `Apply to the crystal` (Applica al cristallo) per riportare i parametri reticolari raffinati sul cristallo nel programma principale. + +!!! note "Verifica e selezione di un cristallo" + L'elenco dei cristalli rispecchia quello della finestra principale. Perché il fitting abbia effetto, il cristallo di interesse deve essere sia spuntato sia selezionato. + +## Elenco dei cristalli + +![Elenco dei cristalli](../assets/cap-it-auto/FormFitting.groupBox1.png) + +L'elenco dei cristalli in alto a sinistra contiene gli stessi cristalli della finestra principale. Il cristallo che spunti e selezioni qui diventa l'obiettivo del fitting. Vedi [Parametri del cristallo](3-crystal-parameter.md) per i dettagli. + +## Elenco dei picchi di diffrazione + +![Elenco dei picchi di diffrazione](../assets/cap-it-auto/FormFitting.groupBox5.png) + +Qui vengono elencate le linee di diffrazione del cristallo selezionato. Attivando la casella di controllo di una riga, quella linea di diffrazione diventa un obiettivo del fitting. L'elenco contiene colonne come le seguenti. + +| Colonna | Contenuto | +| --- | --- | +| `Check` | Se includere o meno la linea nel fitting | +| `PeakColor` | Colore di visualizzazione | +| `Crystal` | Nome del cristallo | +| `HKL` | Indici di riflessione | +| `Calc X` | Posizione calcolata della linea di diffrazione | +| `Func` | Funzione di picco usata | +| `X` | Posizione del picco ottenuta dal fitting | +| `X Err` | Errore della posizione del picco | +| `FWHM` | Larghezza a metà altezza | +| `Intensity` | Intensità del picco | +| `Weight` | Peso nel fitting ai minimi quadrati | +| `R` | Indice di residuo del fitting | + +I pulsanti sotto l'elenco esportano i risultati. + +- `Copy to clipborad`: Copia la tabella negli appunti. Può essere incollata direttamente in Excel e applicazioni simili. +- `Save as CSV`: Salva la tabella come file `.csv`. `Effective digit` (Cifre significative) imposta il numero di cifre decimali. +- `Clear peaks`: Cancella i risultati del fitting. + +## Fitting option + +![Opzioni di fitting](../assets/cap-it-auto/FormFitting.groupBox3.png) + +Qui si effettuano le impostazioni dettagliate usate durante il fitting dei profili dei picchi. + +### Search Range / Initial FWHM + +![Search Range e Initial FWHM](../assets/cap-it-auto/FormFitting.groupBox3.groupBox2.png) + +- `Search Range` (Intervallo di ricerca): Imposta l'intervallo entro cui viene eseguito il fitting. Cioè, la regione entro ±Search Range dalla posizione calcolata della linea di diffrazione viene assunta come obiettivo del fitting per quel picco. +- `Initial FWHM` (FWHM iniziale): Specifica la larghezza a metà altezza iniziale della funzione di profilo. Viene usata come valore di partenza per la convergenza ai minimi quadrati. + +Premendo `Apply to all` (Applica a tutti) si applicano le impostazioni correnti a tutte le linee di diffrazione in una sola volta. + +### Peak function + +Seleziona la funzione di picco usata per il fitting. + +| Funzione di picco | Contenuto | +| --- | --- | +| `Simple Search` | Non esegue alcun fitting di funzione; riconosce come posizione del picco il punto di intensità più elevata entro ±Search Range dalla posizione calcolata della linea di diffrazione. | +| `Symmetric Pseudo Voigt` | Esegue il fitting con una funzione pseudo-Voigt simmetrica destra-sinistra. | +| `Symmetric Pearson VII` | Esegue il fitting con una funzione Pearson VII simmetrica destra-sinistra. | +| `Split Pseudo Voigt` | Esegue il fitting con una funzione pseudo-Voigt asimmetrica (split) destra-sinistra. | +| `Split Pearson VII` | Esegue il fitting con una funzione Pearson VII asimmetrica (split) destra-sinistra. | + +!!! tip "Funzione consigliata" + Se non c'è un motivo particolare, si consiglia `Symmetric Pseudo Voigt` per la sua stabilità superiore. + +La funzione pseudo-Voigt è una combinazione lineare di una gaussiana \(G(x)\) e una lorentziana \(L(x)\) con parametro di mescolamento \(\eta\), data da: + +$$ +\mathrm{pV}(x) = \eta\, L(x) + (1-\eta)\, G(x), \qquad 0 \le \eta \le 1 +$$ + +dove \(\eta\) è la frazione della componente lorentziana. La forma split rappresenta un profilo asimmetrico assumendo parametri come la FWHM in modo indipendente a sinistra e a destra della posizione del picco. + +### Pattern Decomposition + +![Decomposizione del profilo](../assets/cap-it-auto/FormFitting.groupBox3.flowLayoutPanelPatternDecomposition.png) + +Quando i Search Range di due o più linee di diffrazione selezionate si sovrappongono, questa opzione permette di scegliere se eseguire la decomposizione del profilo (fitting simultaneo dei picchi sovrapposti). + +- `in each crystal` (per ogni cristallo): Esegue la decomposizione del profilo in modo indipendente per ciascun cristallo. +- `between crystals` (tra i cristalli): Esegue la decomposizione del profilo attraverso tutti i cristalli. + +## Optimized cell constants + +![Pannello dei parametri di cella ottimizzati](../assets/cap-it-auto/FormFitting.groupBox4.png) + +Una volta scelti indici indipendenti in numero sufficiente affinché il calcolo dei minimi quadrati diventi risolvibile, questo pannello visualizza i parametri reticolari più probabili \(a, b, c, \alpha, \beta, \gamma\) e il volume \(V\), ciascuno con il proprio errore (`±`). + +!!! note "Informazioni sulla visualizzazione NA" + Quando i gradi di libertà sono insufficienti — cioè quando i gradi di libertà sono uguali al numero di picchi fittati, oppure quando un dato parametro reticolare non ha gradi di libertà — viene visualizzato `NA` al posto dell'errore. Scegliere un numero sufficiente di riflessioni indipendenti consente di calcolare gli errori. + +- `Apply to the crystal` (Applica al cristallo): Riporta i parametri reticolari raffinati sul cristallo selezionato nel programma principale. +- `Copy to Clipboard` (Copia negli appunti): Copia i parametri reticolari ottimizzati negli appunti. +- `Reset take off angle` (Reimposta angolo di take-off): Reimposta l'angolo di take-off. + +## Remove fitted peaks + +Sottrae i picchi fittati dal profilo e restituisce il profilo residuo come nuovo profilo. Inserisci il nome di destinazione in `New profile name` (Nome del nuovo profilo) e premi `Remove fitted peaks` (Rimuovi picchi) per eseguire la sottrazione. È utile per verificare il fondo o la separazione di picchi sovrapposti. + +## Strumenti correlati (Send d-values) + +Premendo `Send d-values to CellFinder && AtomicPositionFinder` si inviano i valori d ottenuti dal fitting ai seguenti strumenti di analisi, anch'essi avviabili dalla barra degli strumenti. + +### Cell Finder + +![Cell Finder](../assets/cap-it-auto/FormCellFinder.png) + +`Cell Finder` cerca la cella elementare (i parametri reticolari) che spiega un insieme di posizioni di picco misurate (un elenco di valori d), lavorando a ritroso a partire da tali posizioni. Viene usato per indicizzare campioni sconosciuti. + +### Atomic Position Finder + +![Atomic Position Finder](../assets/cap-it-auto/FormAtomicPositionFinder.png) + +`Atomic Position Finder` cerca le posizioni atomiche in una struttura cristallina a partire da grandezze come le intensità delle riflessioni osservate. + +!!! tip "Identificazione di un campione sconosciuto" + Dopo aver determinato i parametri reticolari con `Cell Finder`, registra quel cristallo nell'elenco dei cristalli e potrai raffinare ulteriormente i parametri reticolari con il fitting ai minimi quadrati di questo strumento. diff --git a/docs/src/it/7-sequential-analysis.md b/docs/src/it/7-sequential-analysis.md new file mode 100644 index 0000000..8165843 --- /dev/null +++ b/docs/src/it/7-sequential-analysis.md @@ -0,0 +1,121 @@ + +# Analisi sequenziale + +![Finestra Analisi sequenziale](../assets/cap-it-auto/FormSequentialAnalysis.png) + +`Analisi sequenziale` esegue in successione lo stesso fitting dei picchi su molti profili caricati e raccoglie i risultati per grandezza. È pensata per una serie di profili acquisiti mentre varia una condizione come temperatura, pressione o tempo: elabora l'intera serie in una volta sola e tabula, in schede distinte, i risultati di 2θ, distanza interplanare (valore d), FWHM, intensità, parametri di cella, pressione ed equazione di Singh (analisi dello sforzo uniassiale / della deformazione reticolare) per ciascuna linea di diffrazione. + +Usa il pulsante `Analisi sequenziale` nella barra degli strumenti della finestra principale per aprire e chiudere questa finestra. + +!!! note "Condiviso con [Fitting dei picchi di diffrazione](6-fitting-diffraction-peaks.md)" + L'analisi sequenziale condivide la configurazione del fitting con la finestra `Fitting diffraction peaks`. Apri prima la finestra `Fitting diffraction peaks`, seleziona il cristallo di interesse e spunta le linee di diffrazione (picchi) da adattare. Se questi non sono preparati quando premi `Esegui`, un messaggio ti invita a farlo. + +## Flusso di lavoro di base + +1. Carica l'intera serie di profili misurati sotto la condizione variabile (sono necessari almeno quattro profili). +2. Apri la finestra [Fitting dei picchi di diffrazione](6-fitting-diffraction-peaks.md), scegli il cristallo di interesse e spunta le linee di diffrazione da analizzare. La funzione di fitting e l'intervallo di ricerca impostati lì vengono riutilizzati dall'analisi sequenziale. +3. Facoltativamente imposta il numero di partenza, il ciclo, il fattore di tolleranza e le opzioni di salvataggio automatico (vedi sotto). +4. Premi `Esegui`. Ogni profilo caricato viene attivato a turno, viene eseguito un fitting ai minimi quadrati e i risultati si accumulano in ciascuna scheda. +5. Esamina ogni scheda e porta i dati in un foglio di calcolo (Excel, ecc.) con `Copia` o `Salva`. + +Lo stato di avanzamento e il tempo trascorso sono mostrati nella barra di stato in basso nella finestra come `... % completed. Elapsed time: ... sec`. Al termine dell'analisi, i risultati di 2θ, distanza interplanare (valore d), FWHM e intensità vengono copiati insieme negli appunti. + +!!! tip "Due fitting per profilo" + Per ottenere una convergenza stabile, il fitting ai minimi quadrati viene eseguito due volte per ogni profilo prima di registrare il risultato. + +## Opzioni di analisi + +I controlli attorno al pulsante `Esegui` governano l'intervallo di analisi e la gestione dei valori anomali. + +| Opzione | Descrizione | +| --- | --- | +| `Esegui l'analisi dal numero specificato (nota: il primo è 0)` | Se selezionato, avvia l'analisi dal numero di profilo impostato nella casella a destra anziché dal primo profilo. Il primo profilo è il numero 0. | +| `Ciclo` | Quando si parte da un numero, elabora anche i profili precedenti saltati (0 … partenza − 1) dopo aver raggiunto la fine, ripartendo ciclicamente in modo da analizzare l'intera serie. Disponibile solo quando il numero di partenza è abilitato. | +| `Fattore di tolleranza (restituisce NaN se la variazione di volume supera il valore durante l'analisi sequenziale)` | Se selezionato, rifiuta un fitting (restituendo `NaN` per quella riga) quando il volume di cella raffinato varia rispetto al valore iniziale di più del valore (in %) indicato a destra. Questo scarta automaticamente i valori anomali causati da un fitting fallito. | + +## Schede di output + +Ogni scheda è una tabella per una grandezza di output. Ogni riga corrisponde a un profilo (il nome del profilo) e ogni colonna corrisponde a una linea di diffrazione selezionata (indice hkl, oppure `Peak No.` per un flexible crystal). Le tabelle sono conservate come testo separato da tabulazioni e vengono convertite in valori separati da virgole (CSV) quando esegui `Copia` o `Salva`. + +### 2θ (°) + +![Scheda 2θ](../assets/cap-it-auto/FormSequentialAnalysis.tabControl.tabPage2theta.png) + +La posizione del picco adattata, in 2θ (gradi), per ogni profilo e ogni linea di diffrazione. + +### Distanza interplanare (Å) + +![Scheda distanza interplanare](../assets/cap-it-auto/FormSequentialAnalysis.tabControl.tabPageDspacing.png) + +La distanza interplanare d, in Å, calcolata da ciascuna posizione del picco. Si ottiene dalla lunghezza d'onda e da 2θ tramite \( d = \dfrac{\lambda}{2\sin\theta} \). + +### FWHM (gradi) + +![Scheda FWHM](../assets/cap-it-auto/FormSequentialAnalysis.tabControl.tabPageFWHM.png) + +La larghezza a metà altezza (FWHM) di ciascun picco, in gradi 2θ, che ti permette di seguire come variano le larghezze dei picchi. + +### Intensità + +![Scheda intensità](../assets/cap-it-auto/FormSequentialAnalysis.tabControl.tabPageIntensity.png) + +L'intensità integrata (area) di ciascun picco, utile per seguire le variazioni di intensità che accompagnano transizioni di fase o cambiamenti di tessitura. + +### Parametri di cella (Å, °) + +![Scheda parametri di cella](../assets/cap-it-auto/FormSequentialAnalysis.tabControl.tabPageCellConstants.png) + +Il volume di cella elementare raffinato `V`, gli spigoli di cella `A`, `B`, `C` (Å), gli angoli assiali `Alpha`, `Beta`, `Gamma` (°) e l'errore stimato di ciascuno (le colonne `_err`) per ogni profilo. + +### Pressione (GPa) + +![Scheda pressione](../assets/cap-it-auto/FormSequentialAnalysis.tabControl.tabPagePressure.png) + +La pressione ricavata dai parametri di cella di ciascun profilo tramite un'[equazione di stato](5-equation-of-states.md). Quando nella finestra `Equation of State` è selezionato uno standard di pressione come Gold, Pt, NaCl (B1/B2), MgO, Corundum, Ar, Re, Mo o Pb, compare una colonna per ciascun ricercatore (per ciascuna scala riportata). Quando non è selezionato alcuno standard, la pressione è calcolata dall'equazione di stato assegnata al cristallo di interesse. + +### Equazione di Singh + +![Scheda equazione di Singh](../assets/cap-it-auto/FormSequentialAnalysis.tabControl.tabPageSingh.png) + +I risultati dell'analisi dello sforzo uniassiale / della deformazione reticolare di Singh. Il numero finale di ciascun nome di profilo è interpretato come l'angolo di azimut \( \psi \) (gradi) e, per ogni riflessione, la relazione azimut-d viene adattata ai minimi quadrati (Levenberg–Marquardt). Per ogni riflessione fornisce la distanza reticolare priva di sforzo `d0`, l'azimut di massima deformazione `Ψmax` e una grandezza proporzionale allo sforzo `t/6Ghkl` (il rapporto tra lo sforzo differenziale \( t \) e il modulo di taglio \( G_{hkl} \)). Le curve adattate sono inoltre disegnate nel grafico della scheda. + +!!! note "Quando si applica l'equazione di Singh" + Questa scheda opera su una serie in "modalità analisi degli sforzi" i cui nomi di profilo terminano con `...-whole`. Ogni nome di profilo deve riportare un angolo di azimut come token finale (ad esempio `...-30`). Per una serie ordinaria questa scheda non viene aggiornata. + +La distanza reticolare dipendente dall'azimut espressa dall'equazione di Singh è approssimativamente + +$$ d(\psi) = d_0 \left[ 1 + \alpha - 3\,\alpha \left( 1 - \frac{\lambda^2}{4 d^2} \right) \cos^2(\psi - \psi_{\max}) \right] $$ + +dove \( \alpha \) corrisponde a `t/6Ghkl` e \( \psi_{\max} \) è l'azimut di massima deformazione. + +## Esportazione dei risultati + +| Azione | Descrizione | +| --- | --- | +| `Copia` | Copia la scheda attualmente visualizzata negli appunti come CSV (separato da virgole). | +| `Salva` | Salva la scheda attualmente visualizzata come file CSV (nome del file scelto in una finestra di dialogo). | + +### Salvataggio automatico + +Ogni scheda ha una casella `Salvataggio autom.` in modo che la grandezza corrispondente venga scritta automaticamente in un file CSV dopo `Esegui`. La destinazione è mostrata in `Directory di salvataggio` e viene scelta con il pulsante `Imposta`. Il nome del file è costruito dalla parte comune dei nomi di profilo, con un suffisso per grandezza: `_2theta.csv`, `_d.csv`, `_fwhm.csv`, `_intensity.csv`, `_cell.csv`, `_pressure.csv` oppure `_Singh.csv`. + +!!! tip "Impostazione della cartella di destinazione" + Se il salvataggio automatico è selezionato ma la cartella di destinazione non è impostata (non esiste), quando premi `Esegui` si apre una finestra di selezione della cartella. + +## Utilizzo da una macro + +Ogni output dell'analisi sequenziale è disponibile anche da una macro (script Python). Questi corrispondono alla classe `PDI.Sequential` in [Macro](8-macro.md). + +| Funzione macro | Scheda corrispondente | +| --- | --- | +| `PDI.Sequential.Open()` / `Close()` | Apri / chiudi la finestra | +| `PDI.Sequential.Execute()` | Esegui l'analisi sequenziale | +| `PDI.Sequential.GetCSV_2theta()` | 2θ | +| `PDI.Sequential.GetCSV_D()` | Distanza interplanare | +| `PDI.Sequential.GetCSV_FWHM()` | FWHM | +| `PDI.Sequential.GetCSV_Intensity()` | Intensità | +| `PDI.Sequential.GetCSV_CellConstants()` | Parametri di cella | +| `PDI.Sequential.GetCSV_Pressure()` | Pressione | +| `PDI.Sequential.GetCSV_Singh()` | Equazione di Singh | + +Ogni `GetCSV_...()` restituisce la scheda corrispondente come stringa CSV. `PDI.Sequential.Directory` legge/imposta la cartella di destinazione e, combinandola con `PDI.File.SaveText(...)`, scrive i risultati su file. Vedi [Macro](8-macro.md) per i dettagli. diff --git a/docs/src/it/8-macro.md b/docs/src/it/8-macro.md new file mode 100644 index 0000000..5e33c06 --- /dev/null +++ b/docs/src/it/8-macro.md @@ -0,0 +1,247 @@ + +# Macro + +La maggior parte delle operazioni di PDIndexer può essere automatizzata con la funzione **Macro**. Le macro sono script Python scritti in [IronPython](https://ironpython.net/) (un'implementazione di Python che gira su .NET), modificati ed eseguiti in una finestra dedicata dell'editor delle macro. Usale per automatizzare operazioni ripetitive, elaborare in blocco più file ed esportare i risultati in file CSV o immagine in modo massivo. + +![Finestra dell'editor delle macro](../assets/cap-it-auto/FormMacro.png) + +!!! note "Conoscenze di base di Python" + Le macro accettano direttamente la sintassi standard di Python (cicli `for`, `if`/`else`, liste, funzioni, ecc.). Questa pagina non spiega il linguaggio Python in sé. Le funzionalità specifiche di PDIndexer si richiamano attraverso l'oggetto `PDI` descritto di seguito. + +## Aprire l'editor delle macro + +Dalla barra dei menu della finestra principale, scegli **Macro → Editor** per aprire la finestra dell'editor delle macro (con titolo `Macro`). + +Le macro create e salvate nell'editor vengono anche elencate per nome sotto il menu **Macro**, così puoi eseguirle direttamente dal menu. L'elenco delle macro viene salvato automaticamente alla chiusura di PDIndexer e ripristinato all'avvio successivo. + +## Struttura della finestra dell'editor + +La finestra dell'editor è composta dalle seguenti parti. + +| Parte | Descrizione | +| --- | --- | +| Elenco delle macro (a sinistra) | Un elenco dei nomi delle macro salvate. Clicca su una voce per caricare quella macro nell'editor a destra. | +| Editor di codice (al centro) | L'area in cui digiti lo script Python. Supporta una colonna con i numeri di riga, l'auto-indentazione, il completamento dell'input (auto-completamento) e i tooltip delle funzioni. | +| Tabella di riferimento delle funzioni | Una tabella di tutte le funzioni disponibili sotto `PDI`. Fai doppio clic su una cella per inserire il nome di quella funzione nel codice alla posizione del cursore. | +| Pannello di debug (a destra) | Mostra i nomi e i valori delle variabili nel punto corrente durante l'esecuzione passo-passo. | +| Barra di stato | Mostra la posizione corrente del cursore (`Line` / `Col`). | + +### Pulsanti di gestione dell'elenco + +Usa i seguenti pulsanti per modificare l'elenco delle macro. + +| Pulsante | Azione | +| --- | --- | +| `Add` | Aggiunge il codice corrente all'elenco con il nome digitato nella casella del nome (chiede conferma di sovrascrittura se il nome esiste già). | +| `Replace` | Sostituisce la macro selezionata nell'elenco con il codice corrente. | +| `Delete` | Rimuove la macro selezionata dall'elenco. | +| `↑` / `↓` | Sposta la macro selezionata verso l'alto o verso il basso nell'elenco. | +| `Mostra esempi` | Attiva/disattiva la visualizzazione delle macro di esempio incorporate (vedi sotto). | + +!!! tip "Salvataggio e caricamento" + Le macro possono essere salvate e caricate come singoli file `.mcr`. Trascina e rilascia un file `.mcr` sulla finestra dell'editor per caricarne il contenuto. Premendo `Ctrl+S` dopo la modifica si sovrascrive la macro attualmente selezionata. + +## Eseguire una macro + +Esegui la macro con i pulsanti nella parte inferiore dell'editor di codice. + +| Pulsante | Azione | +| --- | --- | +| `Run macro` | Esegue la macro normalmente, dall'inizio alla fine. | +| `Step by step` | Esegue la macro una riga alla volta. Si mette in pausa prima di ogni riga e mostra i valori correnti delle variabili nel pannello di debug a destra. | +| `Next step (F10)` | Avanza alla riga successiva durante l'esecuzione passo-passo (funziona anche il tasto `F10`). | +| `Stop` | Interrompe l'esecuzione. L'interruzione è efficace solo durante l'esecuzione `Step by step`. | + +!!! warning "print() non è disponibile" + L'editor delle macro non ha una console per l'output standard, quindi l'output di `print()` non viene mostrato. Per ispezionare i valori delle variabili, esegui la macro in modalità `Step by step` e osserva la variazione dei valori nel pannello di debug. + +### Macro di esempio + +Selezionando il pulsante `Mostra esempi` si visualizzano nell'elenco le macro di esempio incorporate (in sola lettura). Gli esempi sono mostrati nella lingua corrente dell'interfaccia (inglese/giapponese). Usali come riferimento quando scrivi le tue macro. Gli esempi incorporati sono: + +| Nome | Contenuto | +| --- | --- | +| 01. Basic loop and if | Nozioni di base sui cicli `for` e su `if`/`else` | +| 02. Math functions | Uso del modulo `math` (`pi`, `sin`, `sqrt`, `exp`, `log`, ecc.) | +| 03. Drawing view setup | Impostazione dell'intervallo di visualizzazione con `PDI.Drawing.SetBounds` | +| 04. Load profiles and crystals | `PDI.File.ReadProfiles` / `ReadCrystals` | +| 05. Inspect crystal cell constants | Lettura dei parametri di cella, del volume e della pressione tramite `PDI.Crystal` | +| 06. Scan crystal list | Ciclo su tutta la `PDI.CrystalList` | +| 07. Average multiple profiles | `PDI.ProfileOperator.Average` | +| 08. Fitting workflow | Una sequenza completa di `PDI.Fitting` | +| 09. Sequential analysis and export | Esecuzione di `PDI.Sequential` ed esportazione in CSV | +| 10. Save metafile series per profile | Salvataggio di un EMF per profilo in blocco | + +!!! note "Il modulo math è già importato" + `import math` viene eseguito automaticamente all'avvio dell'editor, quindi puoi usare il modulo `math` direttamente, ad esempio `math.sqrt(2)`, senza un'istruzione `import` esplicita. + +--- + +## Riferimento delle funzioni + +Tutte le funzionalità specifiche di PDIndexer si richiamano attraverso le classi sotto l'oggetto radice `PDI`. `PDI` è già disponibile nello scope della macro, quindi non serve alcun `import`. + +Ogni tabella qui sotto è trascritta dagli attributi `[Help]` nel codice sorgente. Lo stesso elenco compare nella tabella di riferimento delle funzioni all'interno della finestra dell'editor e nella [sezione 6 del manuale web](https://yseto.net/soft/pdi/pdi_06). + +!!! note "Notazione" + Nella colonna della firma, `(get/set)` indica una proprietà di lettura/scrittura e `(get)` una proprietà di sola lettura. Un argomento con `= value` è un argomento predefinito e può essere omesso. + +### PDI (radice) + +| Membro | Firma | Descrizione | +| --- | --- | --- | +| `Sleep` | `Sleep(int millisec)` | Mette in pausa l'esecuzione della macro per il numero di millisecondi indicato. | +| `Obj` | `Obj (get/set)` | Ottiene/Imposta gli oggetti passati da un altro programma (argomenti tra processi). | + +### PDI.File — Input/output di file + +| Membro | Firma | Descrizione | +| --- | --- | --- | +| `GetDirectoryPath` | `GetDirectoryPath(string filename = "")` | Ottiene un percorso di directory (con backslash finale). Se `filename` è omesso, si apre una finestra di selezione della cartella. Altrimenti viene restituita la parte di directory di `filename`. | +| `GetFileName` | `GetFileName()` | Apre una finestra di selezione file e restituisce il percorso completo del file scelto. Restituisce una stringa vuota se l'utente annulla. | +| `GetFileNames` | `GetFileNames()` | Apre una finestra di selezione file multipla e restituisce i percorsi completi dei file scelti. Restituisce un array vuoto se l'utente annulla. | +| `ReadProfiles` | `ReadProfiles(string filename)` | Legge i dati di profilo dal file indicato. Se `filename` è omesso (o non esiste), si apre una finestra di selezione file. | +| `SaveProfiles` | `SaveProfiles(string filename)` | Salva i dati di profilo nel file indicato. Se `filename` è omesso, si apre una finestra di salvataggio. | +| `ReadCrystals` | `ReadCrystals(string filename)` | Legge i dati di cristallo dal file indicato. Se `filename` è omesso (o non esiste), si apre una finestra di selezione file. | +| `SaveCrystals` | `SaveCrystals(string filename)` | Salva i dati di cristallo nel file indicato. Se `filename` è omesso, si apre una finestra di salvataggio. | +| `SaveMetafile` | `SaveMetafile(string filename)` | Salva il pattern corrente come Windows Metafile (`.emf`). Se `filename` è omesso, si apre una finestra di salvataggio. | +| `SaveText` | `SaveText(string text, string filename)` | Salva il contenuto di testo indicato in un file `.txt`. Se `filename` è omesso, si apre una finestra di salvataggio. | + +### PDI.Drawing — Vista di disegno + +| Membro | Firma | Descrizione | +| --- | --- | --- | +| `MaxX` | `MaxX (get/set)` | Ottiene/Imposta il limite superiore dell'asse X (il valore massimo che l'asse può assumere, non la vista corrente). | +| `MinX` | `MinX (get/set)` | Ottiene/Imposta il limite inferiore dell'asse X (il valore minimo che l'asse può assumere, non la vista corrente). | +| `MaxY` | `MaxY (get/set)` | Ottiene/Imposta il limite superiore dell'asse Y (il valore massimo che l'asse può assumere, non la vista corrente). | +| `MinY` | `MinY (get/set)` | Ottiene/Imposta il limite inferiore dell'asse Y (il valore minimo che l'asse può assumere, non la vista corrente). | +| `EndX` | `EndX (get/set)` | Ottiene/Imposta il bordo destro (fine) dell'asse X nella vista di disegno corrente. | +| `StartX` | `StartX (get/set)` | Ottiene/Imposta il bordo sinistro (inizio) dell'asse X nella vista di disegno corrente. | +| `EndY` | `EndY (get/set)` | Ottiene/Imposta il bordo superiore (fine) dell'asse Y nella vista di disegno corrente. | +| `StartY` | `StartY (get/set)` | Ottiene/Imposta il bordo inferiore (inizio) dell'asse Y nella vista di disegno corrente. | +| `SetBounds` | `SetBounds(double startX, double endX, double startY, double endY)` | Imposta la vista di disegno indicando i quattro bordi (StartX, EndX, StartY, EndY). | + +### PDI.Crystal — Cristallo selezionato + +I parametri di cella `CellA`–`CellC` sono in \( \mathrm{\AA} \), e `CellAlpha`–`CellGamma` sono in gradi (deg). + +| Membro | Firma | Descrizione | +| --- | --- | --- | +| `CellVolume` | `CellVolume (get)` | Ottiene il volume di cella (\( \mathrm{\AA}^3 \)) del cristallo selezionato. Restituisce 0 se nessun cristallo è selezionato. | +| `Pressure` | `Pressure(double volume = 0)` | Ottiene la pressione (GPa) del cristallo selezionato calcolata dalla sua EOS. Se `volume` è 0 (predefinito), viene usato il volume di cella corrente. | +| `Name` | `Name (get/set)` | Ottiene/Imposta il nome del cristallo selezionato. | +| `CellA` | `CellA (get/set)` | Ottiene/Imposta il parametro di cella a (\( \mathrm{\AA} \)) del cristallo selezionato. | +| `CellB` | `CellB (get/set)` | Ottiene/Imposta il parametro di cella b (\( \mathrm{\AA} \)) del cristallo selezionato. | +| `CellC` | `CellC (get/set)` | Ottiene/Imposta il parametro di cella c (\( \mathrm{\AA} \)) del cristallo selezionato. | +| `CellAlpha` | `CellAlpha (get/set)` | Ottiene/Imposta il parametro di cella alpha (deg) del cristallo selezionato. | +| `CellBeta` | `CellBeta (get/set)` | Ottiene/Imposta il parametro di cella beta (deg) del cristallo selezionato. | +| `CellGamma` | `CellGamma (get/set)` | Ottiene/Imposta il parametro di cella gamma (deg) del cristallo selezionato. | + +### PDI.CrystalList — Elenco dei cristalli + +| Membro | Firma | Descrizione | +| --- | --- | --- | +| `Open` | `Open()` | Apre la finestra 'Crystal List'. | +| `Close` | `Close()` | Chiude la finestra 'Crystal List'. | +| `Count` | `Count (get)` | Ottiene il numero totale di cristalli nell'elenco. | +| `SelectedName` | `SelectedName (get)` | Ottiene il nome del cristallo attualmente selezionato. Restituisce una stringa vuota se nessun cristallo è selezionato. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Ottiene/Imposta l'indice del cristallo attualmente selezionato. | +| `Select` | `Select(int index)` | Seleziona il cristallo all'indice indicato. | +| `Check` | `Check(int index = -1, bool state = true)` | Seleziona o deseleziona la casella del cristallo all'indice indicato. Se `index` è -1, viene preso il cristallo attualmente selezionato. | +| `Uncheck` | `Uncheck(int index = -1)` | Deseleziona la casella del cristallo all'indice indicato. Se `index` è -1, viene deselezionato il cristallo attualmente selezionato. | +| `GetCellVolume` | `GetCellVolume (get)` | Ottiene il volume di cella (\( \mathrm{\AA}^3 \)) del cristallo selezionato. Uguale a `PDI.Crystal.CellVolume`; mantenuto per retrocompatibilità. | + +### PDI.Profile — Profilo selezionato + +| Membro | Firma | Descrizione | +| --- | --- | --- | +| `Comment` | `Comment (get/set)` | Ottiene/Imposta il testo del commento del profilo attualmente selezionato. | +| `Name` | `Name (get/set)` | Ottiene/Imposta il nome visualizzato del profilo attualmente selezionato. | + +### PDI.ProfileOperator — Aritmetica sui profili + +Ogni profilo è specificato dal suo indice nell'elenco. `output` è il nome dato al profilo risultante. + +| Membro | Firma | Descrizione | +| --- | --- | --- | +| `Average` | `Average(int[] indices, string output)` | Calcola la media dei profili i cui indici sono elencati in `indices` (ad es. `[1,3,5,9]`). `output` è il nome dato al profilo risultante. | +| `AddTwoProfiles` | `AddTwoProfiles(int index1, int index2, string output)` | Calcola profile1 + profile2. Ogni profilo è specificato dal suo indice. `output` è il nome dato al profilo risultante. | +| `SubtractTwoProfiles` | `SubtractTwoProfiles(int index1, int index2, string output)` | Calcola profile1 − profile2. Ogni profilo è specificato dal suo indice. `output` è il nome dato al profilo risultante. | +| `MultiplyTwoProfiles` | `MultiplyTwoProfiles(int index1, int index2, string output)` | Calcola profile1 × profile2. Ogni profilo è specificato dal suo indice. `output` è il nome dato al profilo risultante. | +| `DivideTwoProfiles` | `DivideTwoProfiles(int index1, int index2, string output)` | Calcola profile1 ÷ profile2. Ogni profilo è specificato dal suo indice. `output` è il nome dato al profilo risultante. | + +### PDI.ProfileList — Elenco dei profili + +| Membro | Firma | Descrizione | +| --- | --- | --- | +| `Open` | `Open()` | Apre la finestra 'Profile List'. | +| `Close` | `Close()` | Chiude la finestra 'Profile List'. | +| `DeleteAll` | `DeleteAll()` | Elimina tutti i profili dall'elenco (senza finestra di conferma). | +| `Delete` | `Delete(int index)` | Elimina il profilo all'indice indicato. | +| `Count` | `Count (get)` | Ottiene il numero totale di profili nell'elenco. | +| `SelectedName` | `SelectedName (get)` | Ottiene il nome del profilo attualmente selezionato. Restituisce una stringa vuota se nessun profilo è selezionato. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Ottiene/Imposta l'indice del profilo attualmente selezionato. | +| `Select` | `Select(int index)` | Seleziona il profilo all'indice indicato. | +| `Check` | `Check(int index = -1, bool state = true)` | Seleziona o deseleziona la casella del profilo all'indice indicato. Se `index` è -1, viene preso il profilo attualmente selezionato. | +| `Uncheck` | `Uncheck(int index = -1)` | Deseleziona la casella del profilo all'indice indicato. Se `index` è -1, viene deselezionato il profilo attualmente selezionato. | +| `CheckAll` | `CheckAll()` | Seleziona la casella di ogni profilo nell'elenco. | +| `UncheckAll` | `UncheckAll()` | Deseleziona la casella di ogni profilo nell'elenco. | + +### PDI.Fitting — Fitting dei picchi + +Opera sulla finestra [Fitting dei picchi di diffrazione](6-fitting-diffraction-peaks.md). + +| Membro | Firma | Descrizione | +| --- | --- | --- | +| `Open` | `Open()` | Apre la finestra 'Fitting peaks'. | +| `Close` | `Close()` | Chiude la finestra 'Fitting peaks'. | +| `Apply` | `Apply()` | Applica i parametri di cella ottimizzati al cristallo selezionato (equivalente a cliccare il pulsante `Confirm` nella finestra di fitting). | +| `Check` | `Check(int index = -1, bool state = true)` | Seleziona o deseleziona la casella del piano reticolare all'indice indicato. Se `index` è -1, viene preso il piano attualmente selezionato. | +| `Uncheck` | `Uncheck(int index = -1)` | Deseleziona la casella del piano reticolare all'indice indicato. Se `index` è -1, viene deselezionato il piano attualmente selezionato. | +| `Select` | `Select(int index)` | Seleziona il piano reticolare all'indice indicato. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Ottiene/Imposta l'indice del piano reticolare attualmente selezionato. | +| `Range` | `Range(double range)` | Imposta l'intervallo di ricerca del picco per il piano reticolare attualmente selezionato (nella stessa unità dell'asse X). | + +### PDI.Sequential — Analisi sequenziale + +Opera sulla finestra [Analisi sequenziale](7-sequential-analysis.md). I getter CSV restituiscono i risultati dell'ultima analisi sequenziale come stringa CSV. + +| Membro | Firma | Descrizione | +| --- | --- | --- | +| `Directory` | `Directory (get/set)` | Ottiene/Imposta il percorso completo della directory in cui vengono salvati i risultati dell'analisi sequenziale. | +| `Open` | `Open()` | Apre la finestra 'Sequential Analysis'. | +| `Close` | `Close()` | Chiude la finestra 'Sequential Analysis'. | +| `Execute` | `Execute()` | Esegue l'analisi sequenziale su tutti i profili selezionati. | +| `GetCSV_2theta` | `GetCSV_2theta()` | Ottiene i risultati 2-theta dell'ultima analisi sequenziale come stringa CSV. | +| `GetCSV_D` | `GetCSV_D()` | Ottiene i risultati di distanza interplanare (valore d) dell'ultima analisi sequenziale come stringa CSV. | +| `GetCSV_FWHM` | `GetCSV_FWHM()` | Ottiene i risultati FWHM dell'ultima analisi sequenziale come stringa CSV. | +| `GetCSV_Intensity` | `GetCSV_Intensity()` | Ottiene i risultati di intensità dei picchi dell'ultima analisi sequenziale come stringa CSV. | +| `GetCSV_CellConstants` | `GetCSV_CellConstants()` | Ottiene i risultati dei parametri di cella dell'ultima analisi sequenziale come stringa CSV. | +| `GetCSV_Pressure` | `GetCSV_Pressure()` | Ottiene i risultati di pressione dell'ultima analisi sequenziale come stringa CSV. | +| `GetCSV_Singh` | `GetCSV_Singh()` | Ottiene i risultati dell'equazione di Singh dell'ultima analisi sequenziale come stringa CSV. | +| `AutoSave2theta` | `AutoSave2theta (get/set)` | Ottiene/Imposta se i risultati 2-theta vengono salvati automaticamente dopo ogni esecuzione dell'analisi sequenziale. | +| `AutoSaveDspacing` | `AutoSaveDspacing (get/set)` | Ottiene/Imposta se i risultati di distanza interplanare (valore d) vengono salvati automaticamente dopo ogni esecuzione dell'analisi sequenziale. | +| `AutoSaveFWHM` | `AutoSaveFWHM (get/set)` | Ottiene/Imposta se i risultati FWHM vengono salvati automaticamente dopo ogni esecuzione dell'analisi sequenziale. | +| `AutoSaveIntensity` | `AutoSaveIntensity (get/set)` | Ottiene/Imposta se i risultati di intensità dei picchi vengono salvati automaticamente dopo ogni esecuzione dell'analisi sequenziale. | +| `AutoSaveCellConstants` | `AutoSaveCellConstants (get/set)` | Ottiene/Imposta se i risultati dei parametri di cella vengono salvati automaticamente dopo ogni esecuzione dell'analisi sequenziale. | +| `AutoSavePressure` | `AutoSavePressure (get/set)` | Ottiene/Imposta se i risultati di pressione vengono salvati automaticamente dopo ogni esecuzione dell'analisi sequenziale. | +| `AutoSaveSingh` | `AutoSaveSingh (get/set)` | Ottiene/Imposta se i risultati dell'equazione di Singh vengono salvati automaticamente dopo ogni esecuzione dell'analisi sequenziale. | + +## Esempio di macro + +Come uno degli esempi incorporati, ecco una macro che esegue l'analisi sequenziale e salva i risultati in CSV. + +```python +# Check all profiles, run sequential analysis, then obtain 2-theta / d-spacing / +# cell-constant / pressure results as CSV strings and save each to a file. +PDI.ProfileList.CheckAll() +PDI.Sequential.Open() +PDI.Sequential.Execute() +dir_path = PDI.File.GetDirectoryPath() +PDI.File.SaveText(PDI.Sequential.GetCSV_2theta(), dir_path + "seq_2theta.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_D(), dir_path + "seq_d.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_CellConstants(), dir_path + "seq_cell.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_Pressure(), dir_path + "seq_pressure.csv") +``` + +Puoi consultare gli altri esempi dal pulsante `Mostra esempi` nell'editor. diff --git a/docs/src/it/appendix/algorithms.md b/docs/src/it/appendix/algorithms.md new file mode 100644 index 0000000..1bbaa9b --- /dev/null +++ b/docs/src/it/appendix/algorithms.md @@ -0,0 +1,247 @@ + +# Algoritmi + +Questa pagina descrive i principali algoritmi numerici utilizzati internamente da PDIndexer. È una versione migrata e riorganizzata del PDF esplicativo (`PDIndexerAlgorithm.pdf`) che un tempo era distribuito insieme al programma. L'obiettivo è trasmettere *cosa viene minimizzato e come viene risolto*, piuttosto che il pieno rigore matematico. + +Sono trattati tre argomenti: + +1. [Raffinamento del parametro reticolare](#lattice-refinement) — minimi quadrati lineari +2. [Fitting dei picchi](#peak-fitting) — minimi quadrati non lineari con il metodo di Marquardt, e le funzioni di profilo +3. [Derivazione della spline cubica](#cubic-spline) — curva del fondo + +Per la teoria delle equazioni di stato (EOS), si veda [Equazioni di stato](../5-equation-of-states.md). + +--- + +## Raffinamento del parametro reticolare {#lattice-refinement} + +### Minimi quadrati lineari generalizzati + +Dati \( n \) insiemi di osservazioni \( (X^1_1, X^2_1, \dots, X^m_1, Z_1),\ (X^1_2, X^2_2, \dots, X^m_2, Z_2),\ \dots,\ (X^1_n, X^2_n, \dots, X^m_n, Z_n) \), il fitting dell'equazione di osservazione lineare + +$$Z = a^1 X^1 + a^2 X^2 + \dots + a^m X^m$$ + +sui \( m \) parametri \( (a^1, a^2, \dots, a^m) \) si ottiene minimizzando la somma dei quadrati dei residui. In forma matriciale, + +$$ +\mathbf{a}=\begin{pmatrix}a^1\\ \vdots\\ a^m\end{pmatrix},\quad +X=\begin{pmatrix}X^1_1 & X^2_1 & \cdots & X^m_1\\ X^1_2 & X^2_2 & \cdots & X^m_2\\ \vdots & & & \vdots\\ X^1_n & X^2_n & \cdots & X^m_n\end{pmatrix},\quad +Y=\begin{pmatrix}Y_1\\ \vdots\\ Y_n\end{pmatrix},\quad +W=\begin{pmatrix}W_1 & 0 & \cdots & 0\\ 0 & W_2 & & \\ \vdots & & \ddots & \\ 0 & & & W_n\end{pmatrix} +$$ + +dove \( W \) è una matrice diagonale di pesi. Minimizzando la somma pesata dei quadrati + +$$\Delta^2 = (X\mathbf{a}-Y)^{\mathsf{T}}\,W\,(X\mathbf{a}-Y)$$ + +annullando la sua derivata rispetto ad \( \mathbf{a} \), + +$$\delta\Delta^2 = 2\,\delta\mathbf{a}^{\mathsf{T}}\left(X^{\mathsf{T}}W X\,\mathbf{a} - X^{\mathsf{T}}W Y\right) = 0,$$ + +si ottiene la soluzione + +$$\mathbf{a} = (X^{\mathsf{T}}W X)^{-1}\,X^{\mathsf{T}}W Y.$$ + +### Adattamento del tensore metrico reciproco + +Per il raffinamento del parametro reticolare l'equazione di osservazione dipende dal sistema cristallino, ma nel caso più generale (triclino) la relazione tra la distanza interplanare \( d \) e gli indici \( (h,k,l) \), + +$$\left(\frac{1}{d}\right)^2 = h^2 a^{*2} + k^2 b^{*2} + l^2 c^{*2} + 2kl\,b^*c^*\cos\alpha^* + 2lh\,c^*a^*\cos\beta^* + 2hk\,a^*b^*\cos\gamma^*,$$ + +è trattata come un modello lineare: + +$$ +\mathbf{a}=\begin{pmatrix}a^*a^*\\ b^*b^*\\ c^*c^*\\ 2b^*c^*\cos\alpha^*\\ 2c^*a^*\cos\beta^*\\ 2a^*b^*\cos\gamma^*\end{pmatrix},\quad +X=\begin{pmatrix}h_1h_1 & k_1k_1 & l_1l_1 & k_1l_1 & l_1h_1 & h_1k_1\\ \vdots & & & & & \vdots\\ h_nh_n & k_nk_n & l_nl_n & k_nl_n & l_nh_n & h_nk_n\end{pmatrix},\quad +Y=\begin{pmatrix}(1/d_1)^2\\ \vdots\\ (1/d_n)^2\end{pmatrix} +$$ + +dove \( a^*, b^*, \dots \) sono i parametri reticolari reciproci. Risolvendo questo sistema con i minimi quadrati lineari sopra descritti si ottengono le componenti del tensore metrico reciproco, dalle quali derivano i parametri reticolari. + +### Scelta dei pesi + +Il peso dipende dall'errore. Assumendo che l'errore risieda solo nell'angolo di diffrazione \( 2\theta \), la risposta di \( G = (1/d)^2 = 4\sin^2\theta/\lambda^2 \) rispetto a \( \theta \) è + +$$\frac{\partial G}{\partial\theta} = \frac{4\sin(2\theta)}{\lambda^2},$$ + +quindi una variazione \( \delta\theta \) sposta \( (1/d)^2 \) di \( \dfrac{4\sin(2\theta)}{\lambda^2}\delta\theta \). Pertanto \( 1/\sin^2(2\theta) \) (l'inverso dell'errore quadratico) è un peso appropriato per \( (1/d)^2 \): + +$$ +W=\begin{pmatrix} +1/\sin^2(2\theta_1) & 0 & \cdots & 0\\ +0 & 1/\sin^2(2\theta_2) & & \\ +\vdots & & \ddots & \\ +0 & & & 1/\sin^2(2\theta_n) +\end{pmatrix}. +$$ + +Qui \( 1/\sin^2(2\theta) \) rappresenta solo il *rapporto* tra le varianze inverse dei punti, non il loro valore assoluto, eppure l'ottimo viene comunque recuperato: in \( (X^{\mathsf{T}}W X)^{-1} X^{\mathsf{T}}W Y \) il fattore \( W \) compare due volte, per cui la scala assoluta si elide. + +### Errori dei parametri + +Gli errori (varianze) di \( \mathbf{a} \) provengono dalla diagonale di \( (X^{\mathsf{T}}W X)^{-1} \), ma poiché \( W \) è stato fissato solo a meno di un rapporto, la scala assoluta deve essere determinata separatamente. Usando la definizione di varianza, + +$$N - P = \sum_{i=1}^{n}\frac{\delta_i^2}{s_i}$$ + +(\( N \): numero di dati, \( P \): numero di parametri, \( \delta_i \): residuo dell'\( i \)-esimo dato, \( s_i \): varianza dell'\( i \)-esimo dato), la scala della varianza viene fissata dai parametri ottenuti come + +$$s = \frac{\sum_{i=1}^{n}(\delta_i^2 w_i)}{N - P},$$ + +e la sua radice quadrata è l'errore. Questo è l'errore dei parametri reticolari reciproci; convertirlo nell'errore dei parametri reticolari richiede di propagare ulteriormente l'errore, cosa che in linea di principio è immediata. + +--- + +## Fitting dei picchi {#peak-fitting} + +### Metodo di Marquardt + +PDIndexer esegue il fitting dei picchi con il **metodo di Marquardt** (Levenberg–Marquardt), uno schema iterativo non lineare simile al metodo di Newton. Combina una rapida convergenza con la stabilità e trova l'ottimo con accuratezza sufficiente. + +Sia la funzione di fitting \( F = F(a_1, a_2, \dots, a_m, X) \) e il residuo ai parametri iniziali \( \mathbf{a}^0 \) sia + +$$R = \sum_{i=1}^{n}\left[Y_i - F(\mathbf{a}^0, X_i)\right]^2.$$ + +Si costruiscono la matrice \( m\times m \) \( \alpha \) e il vettore \( m \)-dimensionale \( \beta \) come segue. Moltiplicare solo la diagonale per \( (1+\lambda) \) è l'idea chiave del metodo di Marquardt, con \( \lambda \) che controlla la stabilità e la velocità di convergenza: + +$$\alpha_{jk} = \sum_{i=1}^{n} w_i\,\frac{\partial F}{\partial a_j}\frac{\partial F}{\partial a_k}\quad(j\neq k),\qquad +\alpha_{jj} = (1+\lambda)\sum_{i=1}^{n} w_i\left(\frac{\partial F}{\partial a_j}\right)^2,$$ + +$$\beta_j = \sum_{i=1}^{n} w_i\left[Y_i - F(\mathbf{a}^0, X_i)\right]\frac{\partial F}{\partial a_j}.$$ + +I parametri vengono aggiornati mediante + +$$\mathbf{a}' = \mathbf{a}^0 + \alpha^{-1}\boldsymbol{\beta}.$$ + +Si calcola il nuovo residuo \( R' \) e: + +- se \( R' < R \), si accetta l'aggiornamento e si riduce \( \lambda \) (di un fattore 0.1–0.5); +- se \( R' > R \), si rifiuta l'aggiornamento e si aumenta \( \lambda \) (di un fattore 2–10). + +Si ripete finché la variazione di \( R \) è sufficientemente piccola. Per \( \lambda \to 0 \) il metodo si avvicina al metodo di Gauss–Newton, a convergenza quadratica; per \( \lambda \) grande si avvicina alla discesa più ripida lungo il gradiente del residuo \( \nabla R \). Passando con continuità tra i due tramite \( \lambda \) si ottiene una convergenza stabile e veloce. + +### Funzioni di profilo + +PDIndexer offre la **funzione Pseudo Voigt** (una miscela di gaussiana e lorentziana), la **funzione Pearson VII** (una funzione di densità di probabilità), e le loro estensioni asimmetriche **Split Pseudo Voigt** / **Split Pearson VII**. Per velocità e stabilità di convergenza, Symmetric Pseudo Voigt è quella predefinita. Tutte le funzioni sono normalizzate ad area unitaria. + +**Symmetric Pseudo Voigt** + +$$f(x,\eta,H_k)=\frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4\left(\dfrac{x}{H_k}\right)^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot 2^{-4\left(\frac{x}{H_k}\right)^2}\right)$$ + +**Split Pseudo Voigt (Toraya 1990, modified)** + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_h-\eta_l)(Z-1)}{(1+e^{A})(\eta_h+Z(1-\eta_h))}}\left(\eta_l\,\frac{1}{1+(1+e^{-A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_l)Z\cdot 2^{-4(1+e^{-A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x<0)$$ + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_l-\eta_h)(Z-1)}{(1+e^{-A})(\eta_h+Z(1-\eta_h))}}\left(\eta_h\,\frac{1}{1+(1+e^{A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_h)Z\cdot 2^{-4(1+e^{A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x>0)$$ + +**Symmetric Pearson VII** + +$$f(x,R,H_k)=\frac{2\sqrt{2^{1/R}-1}\,\Gamma(R)}{\sqrt{\pi}\,\Gamma(R-1/2)\,H_k}\left(1+4(2^{1/R}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R}$$ + +**Split Pearson VII (Toraya 1990, modified)** + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{-A})^2(2^{1/R_l}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_l}\quad(x<0)$$ + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{A})^2(2^{1/R_h}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_h}\quad(x>0)$$ + +Le prime due sono simmetriche rispetto a \( x=0 \), mentre le forme split cambiano forma a seconda del segno di \( x \) per esprimere l'asimmetria (come una coda dal lato dei bassi angoli). In generale, Pearson VII tende a fornire il fit migliore (residuo più piccolo), mentre Pseudo Voigt tende a convergere in modo più stabile. + +#### Simboli + +| Simbolo | Significato | +| --- | --- | +| \( H_k \) | larghezza a metà altezza (FWHM) | +| \( \pi \) | la costante del cerchio | +| \( \eta \) (\( \eta_l, \eta_h \)) | rapporto di miscelazione lorentziana/gaussiana (lato bassi angoli / alti angoli per le forme split) | +| \( \Gamma \) | funzione gamma | +| \( R \) (\( R_l, R_h \)) | esponente di Pearson | +| \( A \) | parametro di asimmetria | +| \( Z \) | costante di normalizzazione (\( \sqrt{\pi\ln 2} \)) | + +### Funzione di fitting con il fondo + +In pratica la funzione di profilo \( f \) viene estesa con un fondo lineare: + +$$F(\theta,\Theta,B_1,B_2) = I\cdot f(\theta-\Theta) + B_1 + B_2(\theta-\Theta)$$ + +(\( I \): intensità integrata, \( B_1, B_2 \): fondo lineare, \( \Theta \): centro del picco, \( \theta \): posizione osservata). Entro un intervallo assegnato, i parametri vengono variati con il metodo di Marquardt in modo da minimizzare \( R = \sum (Y - F)^2 \). + +Le derivate parziali di ciascuna funzione sono complesse; il metodo di Marquardt utilizza questi gradienti analitici. Di seguito sono riportate, come riferimento, alcune espressioni rappresentative. + +??? note "Derivate parziali di Symmetric Pseudo Voigt" + + Ponendo \( u = \dfrac{\theta-\Theta}{H_k} \), + + $$\frac{\partial F}{\partial I} = \frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4u^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \eta} = \frac{2I}{H_k\pi}\left(\frac{1}{1+4u^2}-\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial H_k} = -\frac{2I}{\pi}\left(\eta\,\frac{H_k^2-4(\theta-\Theta)^2}{\{H_k^2+4(\theta-\Theta)^2\}^2}+(1-\eta)\frac{\sqrt{\pi\ln 2}}{H_k^2}\,e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \theta} = \frac{16(\theta-\Theta)I}{H_k^3\pi}\left(\eta\,\frac{1}{(1+4u^2)^2}+(1-\eta)\ln 2\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)+B_2$$ + + $$\frac{\partial F}{\partial B_1} = 1,\qquad \frac{\partial F}{\partial B_2} = \theta-\Theta$$ + +??? note "Derivate parziali di Pearson VII" + + Le derivate semplici rispetto all'intensità e al fondo (\( \partial F/\partial I,\ \partial F/\partial B_1,\ \partial F/\partial B_2 \)) sono omesse. Il documento originale indica l'esponente di Pearson sia con \( R \) sia con \( m \) (la stessa quantità). Ponendo \( u = \dfrac{\theta-\Theta}{H_k} \), + + $$\frac{\partial F}{\partial \Theta} = \frac{8mI(\theta-\Theta)}{H_k^2}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial H_k} = \frac{8mI(\theta-\Theta)^2}{H_k^3}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial m} = \left(1+4(2^{1/R}-1)u^2\right)^{-R}\left(\frac{4\cdot 2^{1/R}(\theta-\Theta)^2\ln 2}{m\left(H_k^2+4(2^{1/R}-1)(\theta-\Theta)^2\right)} - \ln\!\left(1+4(2^{1/R}-1)u^2\right)\right)$$ + +--- + +## Derivazione della spline cubica {#cubic-spline} + +PDIndexer utilizza una curva spline cubica per tracciare il fondo. La vera forma del fondo non può essere risolta esattamente, ma il programma rileva automaticamente le regioni prive di picchi e collega i punti rilevati con una spline per formare la curva del fondo. Una spline approssima i dati in modo uniforme, incluse le loro derivate, e l'approssimazione migliora man mano che i punti dati vengono resi più fitti. + +Dati \( n \) punti \( (X_1,Y_1), (X_2,Y_2), \dots, (X_{n-1},Y_{n-1}), (X_n,Y_n) \), si cerca una curva che sia cubica su ciascun intervallo e si congiunga in modo regolare così che valore, pendenza e curvatura coincidano in ogni punto (i due intervalli terminali \( \{-\infty, X_1\} \) e \( \{X_n, \infty\} \) sono assunti lineari). + +Sia la funzione sull'intervallo \( \{X_{m-1}, X_m\} \) + +$$F_m = a_m X^3 + b_m X^2 + c_m X + d_m.$$ + +**Punti interni (\( 2 \le m \le n-1 \)).** La continuità di valore, prima derivata e seconda derivata dà + +$$F_m(X_m) = a_m X_m^3 + b_m X_m^2 + c_m X_m + d_m = Y_m$$ + +$$F_{m+1}(X_m) = a_{m+1} X_m^3 + b_{m+1} X_m^2 + c_{m+1} X_m + d_{m+1} = Y_m$$ + +$$F_m'(X_m) = 3a_m X_m^2 + 2b_m X_m + c_m = F_{m+1}'(X_m) = 3a_{m+1} X_m^2 + 2b_{m+1} X_m + c_{m+1}$$ + +$$F_m''(X_m) = 6a_m X_m + 2b_m = F_{m+1}''(X_m) = 6a_{m+1} X_m + 2b_{m+1}$$ + +— cioè **\( 4n-8 \) condizioni**. + +**Inizio (\( m=1 \), l'intervallo terminale sinistro è lineare):** + +$$F_1(X_1) = c_1 X_1 + d_1 = Y_1$$ + +$$F_2(X_1) = a_2 X_1^3 + b_2 X_1^2 + c_2 X_1 + d_2 = Y_1$$ + +$$F_1'(X_1) = c_1 = F_2'(X_1) = 3a_2 X_1^2 + 2b_2 X_1 + c_2$$ + +$$F_1''(X_1) = F_2''(X_1) = 6a_2 X_1 + 2b_2 = 0$$ + +— **4 condizioni**. La **fine (\( m=n \))** dà analogamente + +$$F_n(X_n) = a_n X_n^3 + b_n X_n^2 + c_n X_n + d_n = Y_n$$ + +$$F_{n+1}(X_n) = c_{n+1} X_n + d_{n+1} = Y_n$$ + +$$F_n'(X_n) = 3a_n X_n^2 + 2b_n X_n + c_n = F_{n+1}'(X_n) = c_{n+1}$$ + +$$F_n''(X_n) = 6a_n X_n + 2b_n = F_{n+1}''(X_n) = 0$$ + +— altre **4 condizioni**. + +In totale, \( 4n \) condizioni determinano \( 4n \) incognite, riducendo il problema a un sistema di equazioni simultanee. Scrivendolo come una matrice e invertendola lo si risolve facilmente. + +--- + +## Pagine correlate + +- [6. Fitting dei picchi di diffrazione](../6-fitting-diffraction-peaks.md) — come usarlo in pratica +- [Equazioni di stato](../5-equation-of-states.md) — teoria EOS come le equazioni di Birch–Murnaghan e Mie–Grüneisen diff --git a/docs/src/it/appendix/file-formats.md b/docs/src/it/appendix/file-formats.md new file mode 100644 index 0000000..1dbeff8 --- /dev/null +++ b/docs/src/it/appendix/file-formats.md @@ -0,0 +1,110 @@ + +# Formati di file + +I file che PDIndexer legge e scrive si dividono in tre gruppi: **dati di profilo**, **liste di cristalli / strutture cristalline** e **output grafico**. Tutte queste operazioni di I/O si eseguono dal menu **File** della [finestra principale](../1-main-window.md). + +Questa pagina riassume in forma tabellare le estensioni supportate, la direzione di I/O e le note. + +--- + +## Dati di profilo + +### Lettura (Read profile(s)) + +**File → Read profile(s)** consente di caricare più file contemporaneamente. Oltre al formato nativo di PDIndexer `pdi` / `pdi2`, supporta una varietà di formati testuali e binari angolo-intensità (o energia-intensità), come il `csv` di WinPIP, il `chi` di Fit2D e il `ras` di Rigaku. Anche i formati non elencati qui sotto possono di solito essere letti: qualsiasi file di testo angolo-intensità semplice ricade su un parser generico. + +| Estensione | Origine / formato | Note | +| --- | --- | --- | +| `pdi` / `pdi2` | Formato nativo di PDIndexer | Conserva il profilo insieme alle informazioni associate (sorgente d'onda, lunghezza d'onda, tempo di esposizione, ecc.). `pdi2` è la versione attuale. La finestra di dialogo Data Converter non viene mostrata durante la lettura di questi. | +| `csv` | Output di WinPIP (separato da virgole: `angle,intensity`) | Importato tramite la finestra di dialogo Data Converter, dove si specifica il significato dell'asse orizzontale, la sorgente d'onda e la lunghezza d'onda. | +| `tsv` | Separato da tabulazioni (`angle` `[TAB]` `intensity`) | Importato come testo generico. | +| `chi` | Output di Fit2D | Le righe di intestazione iniziali vengono saltate; le colonne 2 e 4 dei dati a quattro colonne sono prese come angolo e intensità. | +| `ras` | Formato Rigaku | Formato testuale che contiene anche informazioni sullo strumento. | +| `nxs` | NeXus / HDF5 (SSD, rivelatori multipli) | Può contenere diversi canali (istogrammi); ciascuno viene calibrato in energia e importato separatamente. | +| `npd` | Profilo EDX (SSD) | Legge `EGC0/1/2`, `2Theta`, `Live time`, ecc. dall'intestazione e converte il numero di canale in energia. | +| `xbm` | Formato binario EDX (ad es. SP-8 BL04B2) | I metadati come nome del campione, condizioni di misura e coefficienti di calibrazione EGC vengono importati come commento. | +| `rpt` | Formato Genie (SSD) | Legge l'angolo di uscita, il tempo di esposizione e l'EGC dall'intestazione. | +| `xy` | Testo a due colonne calibrato con pyFAI | Legge la lunghezza d'onda dall'intestazione e importa angolo e intensità. | +| `gsa` | Dati GSAS (blocco `BANK`) | Importa le tre colonne: angolo, intensità, errore. | +| Altro | Testo generico angolo-intensità | Il delimitatore virgola / spazio / tabulazione viene rilevato automaticamente (tramite la finestra di dialogo Data Converter). | + +!!! note "Caricamento di più file contemporaneamente" + Quando selezioni e leggi più file, dopo aver confermato le impostazioni del Data Converter per il primo file un messaggio chiede se riutilizzare le stesse impostazioni per i file rimanenti. Scegliendo **Yes** i restanti vengono elaborati senza mostrare la finestra di dialogo, il che velocizza il caricamento. + +### Finestra di dialogo Data Converter + +Quando leggi un file diverso da `pdi` / `pdi2` (`csv`, `chi`, `ras`, `nxs`, `npd`, `xbm`, `rpt`, `xy`, `gsa` e testo generico), si apre la finestra di dialogo **Data Converter**. È qui che mappi le colonne numeriche importate alle grandezze fisiche corrette usate internamente da PDIndexer. + +![Finestra di dialogo Data Converter](../../assets/cap-it-auto/FormDataConverter.png) + +La finestra di dialogo offre le seguenti impostazioni. + +| Impostazione | Descrizione | +| --- | --- | +| Horizontal Axis | La grandezza fisica (2θ, energia, distanza interplanare (valore d), numero d'onda, TOF, ecc.) e l'unità rappresentate dalla prima colonna importata. | +| Sorgente d'onda / lunghezza d'onda | Raggi X / neutroni / elettroni, e la linea caratteristica dei raggi X (Kα, ecc.) o la lunghezza d'onda. Questo determina la conversione in distanza interplanare (valore d) e 2θ. | +| Exposure time (per step) | Il tempo di esposizione per passo in secondi. Usato per la visualizzazione in CPS e la normalizzazione dell'intensità. | +| For SSD data | Per dati SSD (EDX) come `rpt` / `npd` / `xbm` / `nxs`, imposta i coefficienti \(a_0, a_1, a_2\) che convertono il numero di canale \(n\) in energia \(E\). Quando ci sono più rivelatori, puoi abilitare/disabilitare ciascuno e impostarne i coefficienti individualmente. | +| Low energy cutoff | Se selezionato, i punti dati al di sotto dell'energia specificata vengono esclusi durante l'importazione. | + +Per i dati SSD, il numero di canale \(n\) viene convertito in energia \(E\) (in eV) mediante una calibrazione quadratica: + +$$ +E = a_0 + a_1\,n + a_2\,n^2 +$$ + +Quando si legge testo generico (un formato "altro"), la finestra di dialogo mostra il contenuto effettivo del file in una casella di testo, così puoi impostare l'asse orizzontale, la sorgente d'onda e così via mentre ispezioni i dati. Il delimitatore (virgola / spazio / tabulazione) e il numero di righe di intestazione iniziali da saltare vengono rilevati automaticamente. + +!!! tip "Monitoraggio degli appunti / di una cartella" + Abilitando **Option → Watch Clipboard** PDIndexer importa automaticamente i profili copiati da altre app come IPAnalyzer. Abilitando **Watch File** legge automaticamente i file `pdi` appena creati in una cartella scelta. + +### Salvataggio ed esportazione + +**File → Save profile(s)** salva tutti i profili caricati nel formato nativo di PDIndexer `pdi2`. + +**File → Export the selected profile(s)** scrive il profilo selezionato in uno dei formati seguenti. + +| Estensione / formato | Direzione | Note | +| --- | --- | --- | +| `pdi2` | Out | Formato nativo di PDIndexer. Salva tutti i profili in una volta. | +| `csv` | Out | Separato da virgole (angolo, intensità). | +| `tsv` | Out | Separato da tabulazioni (angolo e intensità separati da una tabulazione). | +| `gsa` (GSAS) | Out | Formato GSAS per l'analisi Rietveld. Puoi rivedere il contenuto nella schermata di esportazione qui sotto. | + +#### Esportazione in formato GSAS + +Quando scegli il formato GSAS, appare una schermata di esportazione così puoi rivedere ciò che verrà scritto. La riga 1 è il nome del profilo, la riga 2 è un'intestazione `BANK 1 … CONST … FXYE`, e le righe successive contengono tre colonne: angolo, intensità ed errore. L'errore è preso dai dati di errore propri del profilo quando presenti; altrimenti si usa \(\sqrt{\text{intensity}}\). + +![Schermata di esportazione GSAS](../../assets/cap-it-auto/FormExportGSAS.png) + +!!! note "Scalatura dell'angolo" + Per i normali dati a dispersione angolare, i valori di angolo vengono scritti moltiplicati per 100 (la convenzione `CONST` di GSAS). Per i dati neutronici TOF, i valori vengono scritti così come sono, senza scalatura. + +--- + +## Liste di cristalli e strutture cristalline + +Le liste di cristalli vengono salvate e caricate come file XML (estensione `xml`). Le singole strutture cristalline possono essere importate da CIF / AMC. Vedi [Parametri del cristallo](../3-crystal-parameter.md) per i dettagli. + +| Operazione (menu File) | Estensione | Direzione | Note | +| --- | --- | --- | --- | +| Load crystals (as a new list) | `xml` | In | Carica una lista di cristalli e sostituisce la lista corrente (la lista corrente viene scartata). | +| Load crystals (and add to the present list) | `xml` | In | Carica una lista di cristalli e la accoda alla fine della lista corrente. | +| Save crystals | `xml` | Out | Salva la lista di cristalli corrente in un file. | +| Import CIF, AMC... | `cif` / `amc` | In | Aggiunge dati di struttura in formato CIF o AMC (AMCSD) alla lista di cristalli corrente. | +| Export the selected crystal to CIF | `cif` | Out | Salva il cristallo selezionato come file di dati di struttura CIF. | +| Revert crystals to the initial state | — | — | Ripristina la lista di cristalli allo stato predefinito così come installata. | + +--- + +## Output grafico (visualizzatore di profili) + +Il profilo attualmente mostrato nella finestra principale può essere copiato negli appunti come immagine o salvato come metafile vettoriale. + +| Operazione (menu File) | Formato | Direzione | Note | +| --- | --- | --- | --- | +| Copy to Clipboard (as Bitmap data) | Bitmap | Appunti | Copia il contenuto del visualizzatore negli appunti come immagine bitmap. | +| Copy to Clipboard (as Metafile data) | Metafile (vettoriale) | Appunti | Copia il contenuto del visualizzatore negli appunti in forma vettoriale. | +| Save as Metafile | `emf` (EMF) | Out | Salva in formato EMF (Enhanced Metafile). Poiché conserva le informazioni vettoriali e sui font, l'`emf` salvato può essere letto in PowerPoint e Word. | + +Inoltre, **Page Setup**, **Print Preview** e **Print** consentono di stampare direttamente l'intervallo di angolo e intensità corrente. diff --git a/docs/src/it/appendix/runtime-and-installation.md b/docs/src/it/appendix/runtime-and-installation.md new file mode 100644 index 0000000..e483de7 --- /dev/null +++ b/docs/src/it/appendix/runtime-and-installation.md @@ -0,0 +1,72 @@ + +# Ambiente di esecuzione e installazione + +Questa pagina descrive come installare PDIndexer e l'ambiente consigliato per un funzionamento confortevole. + +## Installazione + +Scarica l'ultima release dalla pagina delle release su GitHub. + +- Download: + +Il metodo consigliato è l'installer MSI. Scarica `PDIndexer-setup.msi` (x64) e fai doppio clic su di esso per avviare l'installazione. Su Windows on Arm (ad esempio i PC Snapdragon), scarica invece `PDIndexer-setup_arm64.msi`. + +Se l'installazione MSI è bloccata su un PC Windows gestito, usa come alternativa il pacchetto ZIP senza installazione. Scarica lo ZIP portatile (`PDIndexer-v..zip` per x64, oppure `PDIndexer-v._arm64.zip` per Arm), estrai l'intera cartella in una posizione scrivibile dall'utente ed esegui `PDIndexer.exe` dalla cartella estratta. Non eseguire `PDIndexer.exe` direttamente dall'interno del visualizzatore ZIP. + +!!! note "Informazioni sull'avviso di protezione di Windows" + Quando esegui un software di ricerca non firmato appena scaricato, Windows può mostrare un avviso SmartScreen ("Windows ha protetto il PC"). Se ciò accade, fai clic su **Ulteriori informazioni** e poi scegli **Esegui comunque** per continuare. + +!!! note "Informazioni sul pacchetto ZIP senza installazione" + Il pacchetto ZIP è pensato come alternativa per gli ambienti in cui l'installazione MSI, l'approvazione dell'amministratore o l'installazione separata del .NET Desktop Runtime risultano difficili. Non è una cartella di impostazioni completamente autonoma: PDIndexer memorizza comunque le impostazioni utente e i dati predefiniti copiati nella cartella AppData dell'utente corrente, e può memorizzare le opzioni per singolo utente in `HKEY_CURRENT_USER\Software\Crystallography\PDIndexer`. + +## Requisiti di esecuzione + +Il seguente runtime è richiesto quando PDIndexer viene installato tramite l'installer MSI. + +| Voce | Requisito | +| --- | --- | +| OS | Windows (64 bit, x64 o Arm64) | +| Runtime | `.NET Desktop Runtime 10.0` (il **Desktop Runtime**, non il semplice **.NET Runtime**; su Windows on Arm, la build **Arm64**) | + +!!! warning "Scegli il Desktop Runtime" + La pagina di download offre due prodotti: il ".NET Runtime" e il ".NET Desktop Runtime". Poiché PDIndexer è un'applicazione WinForms, assicurati di installare il **.NET Desktop Runtime**. Il semplice ".NET Runtime" da solo non avvierà il programma. + +- Download del runtime: + +Il pacchetto ZIP senza installazione è autonomo per l'architettura corrispondente (x64 o Arm64) e non richiede un'installazione separata del .NET Desktop Runtime. + +!!! note "Informazioni sulla versione indicata nella documentazione più vecchia" + Il manuale legacy (docx) menziona ".NET Desktop Runtime 6.0 o successivo", ma l'attuale PDIndexer richiede **.NET 10.0**. Segui il requisito della versione più recente. + +## Ambiente consigliato + +Alcune funzioni di PDIndexer richiedono notevoli risorse di calcolo. Per migliorare la velocità, il calcolo è multithread ovunque possibile. Per un uso confortevole, è consigliato un computer con le seguenti specifiche ad alte prestazioni. + +| Voce | Consigliato | +| --- | --- | +| OS | Windows 11 (funziona anche Windows 10 o successivo, 64 bit) | +| RAM | 16 GB o più | +| CPU | 8 core o più (efficace per il calcolo multithread) | + +!!! tip "Vantaggio del multithreading" + I calcoli dei pattern di diffrazione basati sulle strutture cristalline, l'analisi sequenziale e le attività simili vengono eseguiti più velocemente con un maggior numero di core della CPU. Più core ha la CPU, più breve è il tempo di attesa del calcolo. + +## Aggiornamenti (verifica di nuove versioni) + +Dal menu **Aiuto** della finestra principale, PDIndexer consente di aggiornare all'ultima versione e di visualizzare le informazioni sull'autore. + +| Menu | Funzione | +| --- | --- | +| **Aiuto** ▸ **Aggiornamenti del programma** | Verifica se è stata rilasciata una versione più recente e aggiorna il programma. | +| **Aiuto** ▸ **Informazioni** | Mostra le informazioni sulla versione e sull'autore. | + +Scegliendo **Aiuto** ▸ **Informazioni** si apre una finestra come quella qui sotto, in cui puoi verificare il numero di versione corrente e le informazioni sull'autore. + +![Finestra delle informazioni sulla versione di PDIndexer](../../assets/cap-it-auto/FormAboutMe.png) + +!!! tip "Aggiorna regolarmente" + Correzioni di bug e nuove funzionalità vengono aggiunte continuamente. Esegui **Aiuto** ▸ **Aggiornamenti del programma** di tanto in tanto per mantenere PDIndexer aggiornato. + +## Licenza + +PDIndexer è distribuito sotto la **licenza MIT**. L'uso, la modifica, la distribuzione e l'uso commerciale sono liberamente consentiti, a condizione che l'avviso di copyright e il testo della licenza siano inclusi in qualsiasi ridistribuzione. Il software è fornito senza garanzia. diff --git a/docs/src/it/appendix/troubleshooting.md b/docs/src/it/appendix/troubleshooting.md new file mode 100644 index 0000000..9dec4e1 --- /dev/null +++ b/docs/src/it/appendix/troubleshooting.md @@ -0,0 +1,62 @@ + +# Risoluzione dei problemi + +Se si verifica un problema durante l'uso di PDIndexer, controllare prima gli elementi qui sotto. La maggior parte dei problemi si risolve installando il runtime o rivedendo un'impostazione. + +## L'applicazione non si avvia + +PDIndexer richiede il **.NET Desktop Runtime 10.0**. Se il runtime non è installato, all'avvio potrebbe comparire un errore, oppure il programma potrebbe terminare senza fare nulla. + +!!! warning "Soluzione" + Seguire [Runtime e installazione](runtime-and-installation.md) per installare l'ultimo **.NET Desktop Runtime 10.0** (x64), quindi riavviare PDIndexer. + +## La lingua dell'interfaccia non cambia + +È possibile cambiare la lingua dell'interfaccia dal menu **Opzioni** ▸ **Lingua**, scegliendo **English (need restart)** o **Japanese (need restart)**. Tuttavia, il cambio di lingua ha effetto solo **dopo un riavvio**. + +!!! note + È normale che la visualizzazione non cambi immediatamente dopo aver scelto una lingua. Chiudere PDIndexer e avviarlo di nuovo. + +## Reimpostare le impostazioni corrotte + +Le posizioni delle finestre, le impostazioni dei colori e le varie opzioni vengono salvate nel registro. Se le impostazioni si corrompono e il programma si comporta in modo anomalo, è possibile cancellare il registro per tornare allo stato iniziale. + +1. Dal menu, spuntare **Opzioni** ▸ **Cancella registro (spunta e riavvia)**. +2. Chiudere PDIndexer. Tutte le impostazioni salvate vengono cancellate all'uscita. +3. Avviare di nuovo PDIndexer; si aprirà nel suo stato iniziale (predefinito). + +!!! warning + Questa operazione cancella tutte le impostazioni salvate, comprese la disposizione delle finestre e le opzioni. Non può essere annullata finché non si riavvia e le impostazioni vengono reimpostate. + +## L'importazione dagli appunti da IPAnalyzer / CSManager non funziona + +I profili e i cristalli copiati in app affini come [IPAnalyzer](https://github.com/seto77/IPAnalyzer) e [CSManager](https://github.com/seto77/CSManager) possono essere importati automaticamente in PDIndexer tramite gli appunti. Se non viene importato nulla, il monitoraggio degli appunti potrebbe essere disabilitato. + +- Verificare che **Opzioni** ▸ **Monitora appunti** sia abilitato nel menu. +- Quando è abilitato, i profili/cristalli copiati da altre app vengono letti automaticamente. + +!!! tip + Se si desidera leggere automaticamente i file `.pdi` appena creati in una cartella specifica, utilizzare **Opzioni** ▸ **Monitora file**. + +## I rapporti di intensità non vengono calcolati + +Per calcolare le intensità di diffrazione teoriche, la struttura del cristallo deve contenere **posizioni atomiche (coordinate atomiche)**. Se le posizioni atomiche non vengono inserite, le posizioni dei picchi (valori \(d\)) possono comunque essere calcolate, ma i rapporti di intensità no. + +!!! note "Soluzione" + In [Parametri del cristallo](../3-crystal-parameter.md), inserire l'elemento, le coordinate e l'occupazione per ciascun atomo. Una volta inserite le posizioni atomiche, i rapporti di intensità vengono calcolati dal fattore di struttura. + +## Il fitting riporta parametri reticolari NA (non disponibili) + +Quando si raffinano i parametri reticolari con il fitting dei picchi, un numero insufficiente di riflessi indipendenti può lasciare i parametri reticolari indeterminati, e il risultato può essere riportato come NA (non disponibile). + +- A seconda del sistema cristallino, è necessario fornire riflessi sufficienti affinché sia determinabile il numero di parametri reticolari indipendenti (ad esempio solo \(a\) per il cubico, ma sei valori \(a, b, c, \alpha, \beta, \gamma\) per il triclino). +- Se i riflessi sono linearmente dipendenti (concentrati in una sola direzione), alcuni parametri reticolari non possono essere determinati. Includere riflessi di orientazioni diverse. + +!!! note "Soluzione" + Consultare [Fitting dei picchi di diffrazione](../6-fitting-diffraction-peaks.md) e assicurarsi che il fitting includa un numero sufficiente di riflessi indipendenti. + +## Ancora non risolto + +Per i problemi che i passaggi precedenti non risolvono, o per bug riproducibili e richieste di funzionalità, segnalarli sull'issue tracker di GitHub. Se possibile, includere i passaggi per riprodurre il problema, il file utilizzato e uno screenshot. + +- Issue tracker: diff --git a/docs/src/it/index.md b/docs/src/it/index.md new file mode 100644 index 0000000..cbfb38a --- /dev/null +++ b/docs/src/it/index.md @@ -0,0 +1,56 @@ + + +# Manuale di PDIndexer + +**PDIndexer** è un'applicazione Windows gratuita, con licenza MIT, per analizzare pattern di diffrazione da polveri monodimensionali (raggi X da laboratorio / sincrotrone, neutroni TOF). Visualizza i profili misurati, sovrappone le linee di diffrazione calcolate a partire dalle strutture cristalline, elabora e calibra i profili, esegue il fitting dei picchi per raffinare i parametri reticolari con i minimi quadrati e stima la pressione a partire dalle equazioni di stato dei materiali standard. + +![Finestra principale di PDIndexer](../assets/cap-it-auto/FormMain.png) + +## Trova per obiettivo + +| Obiettivo | Inizia qui | Passi successivi principali | +|------|------------|-----------------| +| Caricare e visualizzare un profilo misurato | [2. Profili di diffrazione](2-pattern-profiles.md) | [1. Finestra principale](1-main-window.md), [Formati di file](appendix/file-formats.md) | +| Identificare le fasi sovrapponendo cristalli noti | [3. Parametri del cristallo](3-crystal-parameter.md) | [2. Profili di diffrazione](2-pattern-profiles.md) | +| Elaborare / calibrare un profilo | [4. Parametri del profilo](4-profile-parameter.md) | [3. Parametri del cristallo](3-crystal-parameter.md) | +| Eseguire il fitting dei picchi e raffinare i parametri reticolari | [6. Fitting dei picchi di diffrazione](6-fitting-diffraction-peaks.md) | [3. Parametri del cristallo](3-crystal-parameter.md) | +| Stimare la pressione da un materiale standard | [5. Equazioni di stato](5-equation-of-states.md) | [6. Fitting dei picchi di diffrazione](6-fitting-diffraction-peaks.md) | +| Elaborare in blocco una serie di profili | [7. Analisi sequenziale](7-sequential-analysis.md) | [8. Macro](8-macro.md) | +| Automatizzare i compiti con gli script | [8. Macro](8-macro.md) | [7. Analisi sequenziale](7-sequential-analysis.md) | + +## Indice + +- [0. Panoramica](0-overview.md) — cosa fa PDIndexer e le sue funzionalità principali +- [1. Finestra principale](1-main-window.md) — layout, menu, barra degli strumenti, liste di profili/cristalli +- [2. Profili di diffrazione](2-pattern-profiles.md) — dati di profilo, formati supportati, caricamento +- [3. Parametri del cristallo](3-crystal-parameter.md) — visualizzazione delle linee di diffrazione, informazioni sul cristallo, database +- [4. Parametri del profilo](4-profile-parameter.md) — elaborazione del profilo, impostazioni degli assi, operatori +- [5. Equazioni di stato](5-equation-of-states.md) — pressione dall'EOS di un materiale standard +- [6. Fitting dei picchi di diffrazione](6-fitting-diffraction-peaks.md) — fitting dei picchi e raffinamento reticolare +- [7. Analisi sequenziale](7-sequential-analysis.md) — analisi in blocco su una serie di profili +- [8. Macro](8-macro.md) — scripting IronPython e riferimento delle funzioni + +### Appendice + +- [Runtime e installazione](appendix/runtime-and-installation.md) +- [Formati di file](appendix/file-formats.md) +- [Risoluzione dei problemi](appendix/troubleshooting.md) + +## Avvio rapido + +1. Scarica e installa da [Releases](https://github.com/seto77/PDIndexer/releases/latest), quindi avvia *PDIndexer*. +2. Apri un profilo misurato (trascina e rilascia un file, oppure incolla un profilo copiato da [IPAnalyzer](https://github.com/seto77/IPAnalyzer)). +3. Aggiungi cristalli noti dal database integrato (oppure importa un file CIF/AMC) per sovrapporre le loro linee di diffrazione. +4. Esegui il fitting dei picchi per raffinare i parametri reticolari, oppure stima la pressione a partire dall'equazione di stato di un materiale standard. + +## Requisiti di sistema + +| Voce | Requisito | +|------|-------------| +| OS | Windows con [.NET Desktop Runtime 10.0](https://dotnet.microsoft.com/download/dotnet/10.0) (**non** il .NET Runtime) | +| Consigliato | Windows 10/11 a 64 bit, 16 GB di memoria o più, CPU a 8 core o superiore | + +Consulta [Runtime e installazione](appendix/runtime-and-installation.md) per i dettagli. + +!!! note + Il codice sorgente, le release e il tracker dei problemi si trovano su [GitHub](https://github.com/seto77/PDIndexer). PDIndexer è distribuito con la [licenza MIT](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md). diff --git a/docs/src/ja/appendix/algorithms.md b/docs/src/ja/appendix/algorithms.md new file mode 100644 index 0000000..92bb5c8 --- /dev/null +++ b/docs/src/ja/appendix/algorithms.md @@ -0,0 +1,251 @@ + +# アルゴリズム解説 + +このページは、PDIndexer が内部で用いている主要な計算アルゴリズムの概説です。かつて配布物に同梱していた解説 PDF（`PDIndexerAlgorithm.pdf`）の内容を移植・再構成したものです。数学的な詳細よりも「何を最小化し、どう解いているか」という流れの把握を目的としています。 + +扱うのは次の 3 つです。 + +1. [格子定数の精密化](#lattice-refinement) — 線形最小二乗法 +2. [ピークのフィッティング](#peak-fitting) — Marquardt 法による非線形最小二乗とプロファイル関数 +3. [3 次スプライン関数の導出](#cubic-spline) — バックグラウンド曲線 + +状態方程式（EOS）の理論については [状態方程式](../5-equation-of-states.md) を参照してください。 + +--- + +## 格子定数の精密化 {#lattice-refinement} + +### 一般化した線形最小二乗法 + +一般に \( n \) 個の観測値の組 \( (X^1_1, X^2_1, \dots, X^m_1, Z_1),\ (X^1_2, X^2_2, \dots, X^m_2, Z_2),\ \dots,\ (X^1_n, X^2_n, \dots, X^m_n, Z_n) \) が与えられたとき、\( m \) 個のパラメータ \( (a^1, a^2, \dots, a^m) \) について線形の観測方程式 + +$$Z = a^1 X^1 + a^2 X^2 + \dots + a^m X^m$$ + +にフィッティングさせるには、二乗残差を最小にすればよいことが知られています。行列で表すと、 + +$$ +\mathbf{a}=\begin{pmatrix}a^1\\ \vdots\\ a^m\end{pmatrix},\quad +X=\begin{pmatrix}X^1_1 & X^2_1 & \cdots & X^m_1\\ X^1_2 & X^2_2 & \cdots & X^m_2\\ \vdots & & & \vdots\\ X^1_n & X^2_n & \cdots & X^m_n\end{pmatrix},\quad +Y=\begin{pmatrix}Y_1\\ \vdots\\ Y_n\end{pmatrix},\quad +W=\begin{pmatrix}W_1 & 0 & \cdots & 0\\ 0 & W_2 & & \\ \vdots & & \ddots & \\ 0 & & & W_n\end{pmatrix} +$$ + +とおきます（\( W \) は重みを対角成分に持つ対角行列）。重み付き二乗残差 + +$$\Delta^2 = (X\mathbf{a}-Y)^{\mathsf{T}}\,W\,(X\mathbf{a}-Y)$$ + +を最小にするので、\( \mathbf{a} \) による微分を 0 とおくと + +$$\delta\Delta^2 = 2\,\delta\mathbf{a}^{\mathsf{T}}\left(X^{\mathsf{T}}W X\,\mathbf{a} - X^{\mathsf{T}}W Y\right) = 0$$ + +より、解は + +$$\mathbf{a} = (X^{\mathsf{T}}W X)^{-1}\,X^{\mathsf{T}}W Y$$ + +となります。 + +### 逆格子計量テンソルへの当てはめ + +格子定数の精密化では、観測方程式は結晶系によって変わりますが、最も一般的な三斜晶系では、面間隔 \( d \) と指数 \( (h,k,l) \) の関係 + +$$\left(\frac{1}{d}\right)^2 = h^2 a^{*2} + k^2 b^{*2} + l^2 c^{*2} + 2kl\,b^*c^*\cos\alpha^* + 2lh\,c^*a^*\cos\beta^* + 2hk\,a^*b^*\cos\gamma^*$$ + +を線形モデルとみなします。すなわち + +$$ +\mathbf{a}=\begin{pmatrix}a^*a^*\\ b^*b^*\\ c^*c^*\\ 2b^*c^*\cos\alpha^*\\ 2c^*a^*\cos\beta^*\\ 2a^*b^*\cos\gamma^*\end{pmatrix},\quad +X=\begin{pmatrix}h_1h_1 & k_1k_1 & l_1l_1 & k_1l_1 & l_1h_1 & h_1k_1\\ \vdots & & & & & \vdots\\ h_nh_n & k_nk_n & l_nl_n & k_nl_n & l_nh_n & h_nk_n\end{pmatrix},\quad +Y=\begin{pmatrix}(1/d_1)^2\\ \vdots\\ (1/d_n)^2\end{pmatrix} +$$ + +とおきます（\( a^*, b^*, \dots \) は逆格子定数）。これを前節の線形最小二乗で解けば、逆格子計量テンソルの成分が求まり、そこから格子定数が得られます。 + +### 重みの取り方 + +重みは誤差に依存します。回折角 \( 2\theta \) にのみ誤差が生じると考えると、\( G = (1/d)^2 = 4\sin^2\theta/\lambda^2 \) の \( \theta \) に対する応答は + +$$\frac{\partial G}{\partial\theta} = \frac{4\sin(2\theta)}{\lambda^2}$$ + +であり、\( \theta \) が \( \delta\theta \) だけ変化すると \( (1/d)^2 \) は \( \dfrac{4\sin(2\theta)}{\lambda^2}\delta\theta \) だけ変化します。したがって \( (1/d)^2 \) に対する重み（誤差の二乗の逆数）として \( 1/\sin^2(2\theta) \) が適切と考えられます。 + +$$ +W=\begin{pmatrix} +1/\sin^2(2\theta_1) & 0 & \cdots & 0\\ +0 & 1/\sin^2(2\theta_2) & & \\ +\vdots & & \ddots & \\ +0 & & & 1/\sin^2(2\theta_n) +\end{pmatrix} +$$ + +ここで \( 1/\sin^2(2\theta) \) は各点の分散の逆数の **絶対値ではなく比率** を表しています。それでも最適値は求められます。これは \( (X^{\mathsf{T}}W X)^{-1} X^{\mathsf{T}}W Y \) のように \( W \) が 2 回現れて、絶対的なスケールがキャンセルアウトするためです。 + +### パラメータの誤差 + +パラメータ \( \mathbf{a} \) の誤差（分散）は \( (X^{\mathsf{T}}W X)^{-1} \) の対角成分から得られますが、上記のとおり \( W \) は比率でしか決めていないため、分散の絶対値は別途求める必要があります。分散の定義 + +$$N - P = \sum_{i=1}^{n}\frac{\delta_i^2}{s_i}$$ + +（\( N \): データ個数、\( P \): パラメータ数、\( \delta_i \): \( i \) 番目のデータの偏差（残差）、\( s_i \): \( i \) 番目のデータの分散）を用いると、求めたパラメータから + +$$s = \frac{\sum_{i=1}^{n}(\delta_i^2 w_i)}{N - P}$$ + +として分散のスケールが定まり、その平方根が誤差になります。これは逆格子定数の誤差なので、格子定数の誤差にするにはさらに誤差の伝播を解く必要がありますが、原理的には可能です。 + +--- + +## ピークのフィッティング {#peak-fitting} + +### Marquardt 法 + +PDIndexer は、ニュートン法に似た **マルカール（Marquardt）法**（Levenberg–Marquardt 法）でピークを非線形フィッティングします。高速な収束速度と安定性を兼ね備えており、十分な精度で最適値を求められます。 + +フィッティング関数を \( F = F(a_1, a_2, \dots, a_m, X) \) とし、初期パラメータ \( \mathbf{a}^0 \) における残差を + +$$R = \sum_{i=1}^{n}\left[Y_i - F(\mathbf{a}^0, X_i)\right]^2$$ + +とします。次のように \( m\times m \) 行列 \( \alpha \) と \( m \) 次ベクトル \( \beta \) を組み立てます。対角成分だけを \( (1+\lambda) \) 倍するのが Marquardt 法の要点で、\( \lambda \) が安定性と収束速度を制御します。 + +$$\alpha_{jk} = \sum_{i=1}^{n} w_i\,\frac{\partial F}{\partial a_j}\frac{\partial F}{\partial a_k}\quad(j\neq k),\qquad +\alpha_{jj} = (1+\lambda)\sum_{i=1}^{n} w_i\left(\frac{\partial F}{\partial a_j}\right)^2$$ + +$$\beta_j = \sum_{i=1}^{n} w_i\left[Y_i - F(\mathbf{a}^0, X_i)\right]\frac{\partial F}{\partial a_j}$$ + +新しいパラメータは + +$$\mathbf{a}' = \mathbf{a}^0 + \alpha^{-1}\boldsymbol{\beta}$$ + +で更新します。新しい残差 \( R' \) を計算し、 + +- \( R' < R \) なら更新を採用し、\( \lambda \) を 0.1〜0.5 倍して小さくする +- \( R' > R \) なら更新を破棄し、\( \lambda \) を 2〜10 倍して大きくする + +ことを繰り返し、\( R \) の変化が十分小さくなったところで終了します。\( \lambda \to 0 \) では非線形の 2 次収束（ガウス・ニュートン法）に、\( \lambda \) が大きいときは残差の勾配 \( \nabla R \) に沿ってパラメータを動かす最急降下法に近づきます。両者を \( \lambda \) で連続的に切り替えることで、安定かつ高速に収束します。 + +### プロファイル関数 + +PDIndexer は、ガウス関数とローレンツ関数の混合である **Pseudo Voigt 関数**、確率密度分布関数のひとつである **Pearson VII 関数**、およびそれらを非対称に拡張した **Split Pseudo Voigt** / **Split Pearson VII** を利用できます。計算速度と収束安定性の点からは Symmetric Pseudo Voigt が既定です。いずれの関数も積分値が 1 に規格化してあります。 + +**Symmetric Pseudo Voigt** + +$$f(x,\eta,H_k)=\frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4\left(\dfrac{x}{H_k}\right)^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot 2^{-4\left(\frac{x}{H_k}\right)^2}\right)$$ + +**Split Pseudo Voigt（Toraya 1990 改）** + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_h-\eta_l)(Z-1)}{(1+e^{A})(\eta_h+Z(1-\eta_h))}}\left(\eta_l\,\frac{1}{1+(1+e^{-A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_l)Z\cdot 2^{-4(1+e^{-A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x<0)$$ + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_l-\eta_h)(Z-1)}{(1+e^{-A})(\eta_h+Z(1-\eta_h))}}\left(\eta_h\,\frac{1}{1+(1+e^{A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_h)Z\cdot 2^{-4(1+e^{A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x>0)$$ + +**Symmetric Pearson VII** + +$$f(x,R,H_k)=\frac{2\sqrt{2^{1/R}-1}\,\Gamma(R)}{\sqrt{\pi}\,\Gamma(R-1/2)\,H_k}\left(1+4(2^{1/R}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R}$$ + +**Split Pearson VII（Toraya 1990 改）** + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{-A})^2(2^{1/R_l}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_l}\quad(x<0)$$ + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{A})^2(2^{1/R_h}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_h}\quad(x>0)$$ + +前半の 2 つは \( x=0 \) を中心に対称ですが、Split 型は \( x \) の符号で形を変え、非対称性（低角側に引く裾など）を表現します。一般に、フィッティングの良さ（残差の小ささ）は Pearson VII が優れ、収束の安定度は Pseudo Voigt が優れる傾向があります。 + +#### 記号 + +| 記号 | 意味 | +| --- | --- | +| \( H_k \) | 半値全幅（FWHM） | +| \( \pi \) | 円周率 | +| \( \eta \)（\( \eta_l, \eta_h \)） | ローレンツ関数とガウス関数の混合比（Split 型は低角側・高角側） | +| \( \Gamma \) | ガンマ関数 | +| \( R \)（\( R_l, R_h \)） | Pearson 関数の指数部 | +| \( A \) | 非対称パラメータ | +| \( Z \) | 規格化定数（\( \sqrt{\pi\ln 2} \)） | + +### 背景を含むフィッティング関数 + +実際の計算では、上記のプロファイル関数 \( f \) にバックグラウンドを加えて + +$$F(\theta,\Theta,B_1,B_2) = I\cdot f(\theta-\Theta) + B_1 + B_2(\theta-\Theta)$$ + +と拡張します（\( I \): 積分強度、\( B_1, B_2 \): バックグラウンドの一次関数、\( \Theta \): ピークの中心位置、\( \theta \): 観測値）。与えられた範囲内で \( R = \sum (Y - F)^2 \) が最小になるよう、各パラメータを Marquardt 法で変化させます。 + +各関数の偏微分は複雑ですが、Marquardt 法ではこれらの解析的な勾配を用います。参考のため、代表的な式を以下に示します。 + +??? note "Symmetric Pseudo Voigt の偏微分" + + \( u = \dfrac{\theta-\Theta}{H_k} \) とおくと、 + + $$\frac{\partial F}{\partial I} = \frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4u^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \eta} = \frac{2I}{H_k\pi}\left(\frac{1}{1+4u^2}-\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial H_k} = -\frac{2I}{\pi}\left(\eta\,\frac{H_k^2-4(\theta-\Theta)^2}{\{H_k^2+4(\theta-\Theta)^2\}^2}+(1-\eta)\frac{\sqrt{\pi\ln 2}}{H_k^2}\,e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \theta} = \frac{16(\theta-\Theta)I}{H_k^3\pi}\left(\eta\,\frac{1}{(1+4u^2)^2}+(1-\eta)\ln 2\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)+B_2$$ + + $$\frac{\partial F}{\partial B_1} = 1,\qquad \frac{\partial F}{\partial B_2} = \theta-\Theta$$ + +??? note "Pearson VII の偏微分" + + 積分強度や背景に対する単純な偏微分（\( \partial F/\partial I,\ \partial F/\partial B_1,\ \partial F/\partial B_2 \)）は省略します。原典では Pearson 関数の指数部を \( R \) と \( m \) の双方で表記しています（同一量）。\( u = \dfrac{\theta-\Theta}{H_k} \) とおくと、 + + $$\frac{\partial F}{\partial \Theta} = \frac{8mI(\theta-\Theta)}{H_k^2}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial H_k} = \frac{8mI(\theta-\Theta)^2}{H_k^3}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial m} = \left(1+4(2^{1/R}-1)u^2\right)^{-R}\left(\frac{4\cdot 2^{1/R}(\theta-\Theta)^2\ln 2}{m\left(H_k^2+4(2^{1/R}-1)(\theta-\Theta)^2\right)} - \ln\!\left(1+4(2^{1/R}-1)u^2\right)\right)$$ + +--- + +## 3 次スプライン関数の導出 {#cubic-spline} + +PDIndexer は、バックグラウンド曲線を引くために 3 次スプライン曲線を利用しています。本当のバックグラウンドの形は厳密には解けませんが、ピークでない部分を自動で検出し、検出した点をスプラインで結んでバックグラウンド曲線とします。スプラインは、その導関数も含めて一様に近似し、データ点を密にすれば近似は上がることが知られています。 + +\( n \) 個の点 \( (X_1,Y_1), (X_2,Y_2), \dots, (X_{n-1},Y_{n-1}), (X_n,Y_n) \) が与えられたとき、区間ごとに 3 次関数で表し、各点で値・傾き・曲率が等しくなめらかにつながる曲線を求めます（両端の区間 \( \{-\infty, X_1\} \) と \( \{X_n, \infty\} \) は 1 次関数とします）。 + +区間 \( \{X_{m-1}, X_m\} \) の関数を + +$$F_m = a_m X^3 + b_m X^2 + c_m X + d_m$$ + +とします。 + +**内部の点（\( 2 \le m \le n-1 \)）** では、値・1 階微分・2 階微分の連続性から + +$$F_m(X_m) = a_m X_m^3 + b_m X_m^2 + c_m X_m + d_m = Y_m$$ + +$$F_{m+1}(X_m) = a_{m+1} X_m^3 + b_{m+1} X_m^2 + c_{m+1} X_m + d_{m+1} = Y_m$$ + +$$F_m'(X_m) = 3a_m X_m^2 + 2b_m X_m + c_m = F_{m+1}'(X_m) = 3a_{m+1} X_m^2 + 2b_{m+1} X_m + c_{m+1}$$ + +$$F_m''(X_m) = 6a_m X_m + 2b_m = F_{m+1}''(X_m) = 6a_{m+1} X_m + 2b_{m+1}$$ + +の **\( 4n-8 \) 個の条件** が得られます。 + +**始端（\( m=1 \)、左端の区間は 1 次関数）** では + +$$F_1(X_1) = c_1 X_1 + d_1 = Y_1$$ + +$$F_2(X_1) = a_2 X_1^3 + b_2 X_1^2 + c_2 X_1 + d_2 = Y_1$$ + +$$F_1'(X_1) = c_1 = F_2'(X_1) = 3a_2 X_1^2 + 2b_2 X_1 + c_2$$ + +$$F_1''(X_1) = F_2''(X_1) = 6a_2 X_1 + 2b_2 = 0$$ + +の **4 個の条件**、**終端（\( m=n \)）** でも同様に + +$$F_n(X_n) = a_n X_n^3 + b_n X_n^2 + c_n X_n + d_n = Y_n$$ + +$$F_{n+1}(X_n) = c_{n+1} X_n + d_{n+1} = Y_n$$ + +$$F_n'(X_n) = 3a_n X_n^2 + 2b_n X_n + c_n = F_{n+1}'(X_n) = c_{n+1}$$ + +$$F_n''(X_n) = 6a_n X_n + 2b_n = F_{n+1}''(X_n) = 0$$ + +の **4 個の条件** が得られます。 + +結局、合計 \( 4n \) 個の条件を使って \( 4n \) 個の変数を求める連立方程式に帰結します。行列で書き下して逆行列問題にすれば、簡単に解くことができます。 + +--- + +## 関連ページ + +- [6. 回折ピークのフィッティング](../6-fitting-diffraction-peaks.md) — 実際の操作方法 +- [状態方程式](../5-equation-of-states.md) — Birch–Murnaghan 式・Mie–Grüneisen 式などの EOS 理論 diff --git a/docs/src/ko/0-overview.md b/docs/src/ko/0-overview.md new file mode 100644 index 0000000..a2319b7 --- /dev/null +++ b/docs/src/ko/0-overview.md @@ -0,0 +1,47 @@ + +# 개요 + +![PDIndexer 메인 창](../assets/cap-ko-auto/FormMain.png) + +PDIndexer는 1차원 분말 X선 회절 패턴을 분석하기 위한 소프트웨어입니다. 분말 X선 회절 장치에서 얻은 회절 프로파일뿐 아니라, 데바이-셰러 투과 광학계로 측정한 방사광 X선, 중성자 비행시간 (TOF) 측정으로 얻은 회절 프로파일도 표시·분석할 수 있습니다. + +여러 프로파일의 중첩 표시, 알려진 결정의 회절선과의 비교, 표준 물질을 이용한 온도·압력 교정, 프로파일 피팅, 최소제곱법에 의한 격자 상수 정밀화 등 분말 회절 분석에 필요한 기능을 두루 갖추고 있습니다. + +!!! note "이 매뉴얼에 대하여" + 이 페이지는 개요만을 다룹니다. 각 기능의 자세한 사용법은 해당 전용 페이지를 참조하십시오. + +## 주요 기능 + +PDIndexer는 다음과 같은 기능을 제공합니다. + +| 기능 | 설명 | +| --- | --- | +| 프로파일 표시·비교 | 여러 회절 프로파일을 중첩 표시하여 비교합니다. 가로축 (\(2\theta\) / \(d\) / \(q\))과 세로축의 스케일을 유연하게 전환할 수 있습니다. | +| 알려진 결정과의 비교 | 알려진 결정의 회절선을 계산하여 관측 프로파일에 중첩 표시하고 동정합니다. 자세한 내용은 [결정 파라미터](3-crystal-parameter.md)를 참조하십시오. | +| 표준 물질을 이용한 교정 | NaCl EOS, Pt EOS 등의 상태 방정식 (EOS)을 사용하여 표준 물질의 셀 부피로부터 온도·압력을 추정합니다. 자세한 내용은 [상태 방정식 (EOS)](5-equation-of-states.md)을 참조하십시오. | +| 피크 피팅 | 회절 피크의 위치, 반치전폭 (FWHM), 강도를 피팅합니다. 자세한 내용은 [피팅](6-fitting-diffraction-peaks.md)을 참조하십시오. | +| 격자 상수 정밀화 | 최소제곱법으로 피크 위치로부터 격자 상수를 정밀화합니다. **Cell Finder**를 사용하면 피크 위치로부터 격자 상수를 탐색할 수도 있습니다. | +| 연속 분석 | **연속 분석** 기능으로 여러 파일을 일괄 처리합니다. 자세한 내용은 [연속 분석](7-sequential-analysis.md)을 참조하십시오. | +| 가져오기/내보내기 | CIF, AMC 파일에서 결정 구조를 가져오고, CSV, TSV, GSAS (리트벨트) 형식으로 내보낼 수 있습니다. | +| 자동 불러오기 | 클립보드나 폴더를 감시하여 다른 앱 (예: IPAnalyzer)에서 복사된 프로파일/결정이나 새로 생성된 파일을 자동으로 읽어옵니다. | + +!!! tip "지원 데이터" + 분말 X선 회절 장치, 방사광 X선 (데바이-셰러 투과 광학계), 중성자 비행시간 (TOF) 측정 등 폭넓은 프로파일을 다룰 수 있습니다. + +## 라이선스 + +본 소프트웨어는 **MIT 라이선스** ([LICENSE.md](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md))에 따라 배포됩니다. 다음 조건을 받아들이는 경우, 누구나 본 소프트웨어를 무료로 자유롭게 사용할 수 있습니다. + +- 복사, 배포, 수정, 수정본의 재배포, 상업적 이용, 유료 판매 등 어떤 방식으로든 자유롭게 사용할 수 있습니다. +- 재배포할 때는 본 소프트웨어의 저작권 표시와 본 라이선스 전문을 소스 코드 내에 포함하거나, 소스 코드에 동봉한 별도의 라이선스 파일에 게재해 주십시오. +- 본 소프트웨어에는 어떠한 보증도 제공되지 않습니다. 본 소프트웨어의 사용으로 인해 발생하는 어떠한 문제에 대해서도 저작자는 일체 책임을 지지 않습니다. + +## 피드백 + +의견이나 요청 사항은 GitHub [Issues](https://github.com/seto77/PDIndexer/issues)로 보내 주십시오. 소스 코드는 [github.com/seto77/PDIndexer](https://github.com/seto77/PDIndexer)에서 공개하고 있습니다. + +## 설치 및 시스템 요구 사항 + +PDIndexer를 실행하려면 **.NET Desktop Runtime 6.0 이상**을 지원하는 Windows OS가 필요합니다. 일부 기능은 상당한 컴퓨팅 자원을 필요로 하며, 속도 향상을 위해 멀티스레드 처리와 GPU 가속을 사용합니다. 쾌적하게 사용하려면 메모리 16GB 이상, 8코어 이상의 CPU를 갖춘 64비트 Windows 10/11을 권장합니다. + +자세한 설치 절차와 시스템 요구 사항은 [실행 환경 및 설치](appendix/runtime-and-installation.md)를 참조하십시오. diff --git a/docs/src/ko/1-main-window.md b/docs/src/ko/1-main-window.md new file mode 100644 index 0000000..881d59b --- /dev/null +++ b/docs/src/ko/1-main-window.md @@ -0,0 +1,150 @@ + +# 메인 창 + +소프트웨어를 실행하면 아래와 같은 화면이 나타납니다. 메인 창은 중앙의 **프로파일 그리기 영역**, 상단의 **메뉴 바**와 **툴바(기능 목록)**, 상단 근처의 탭 메뉴(`가로축` / `외관 & 단일/다중 프로파일`), 오른쪽 위의 **프로파일 목록**, 오른쪽 아래의 **결정 목록**으로 구성됩니다. + +![PDIndexer 메인 창 전체](../assets/cap-ko-auto/FormMain.png) + +## 프로파일 그리기 영역 + +창의 대부분을 차지하는 영역으로, 프로파일 목록에서 체크된 프로파일을 표시합니다. 결정 목록에서 결정이 선택된 경우, 회절 피크 위치에 회절선도 함께 그려집니다. + +### 마우스 조작 + +| 조작 | 동작 | +| --- | --- | +| 왼쪽 드래그 | 회절선 이동(결정의 격자 상수 변경) | +| 오른쪽 드래그 | 확대 | +| 오른쪽 클릭 | 축소 | +| 가운데 드래그 | 화면 이동(팬) | + +가로축과 세로축의 표시 범위는 그리기 영역 위쪽의 숫자 입력란(`2θ:`, `d:`, `Int.:`, `q:` 등, 선택된 가로축 모드에 따라 라벨이 달라짐)에 값을 직접 입력하여 변경할 수 있습니다. + +!!! tip + 가로축 표시 모드(각도, 에너지, d값 등)는 [`가로축` 탭](#horizontal-axis-tab)에서 전환합니다. 이는 표시 전용 설정이며, 프로파일 자체의 가로축 데이터는 변경되지 않습니다. + +## 툴바(기능 목록) + +툴바의 각 버튼은 전용 분석 창을 열고 닫습니다. + +| 버튼 | 기능 | 참조 | +| --- | --- | --- | +| `결정 파라미터 (C)` | 결정 파라미터 창을 열고 닫습니다. | [결정 파라미터](3-crystal-parameter.md) | +| `프로파일 파라미터 (P)` | 프로파일 파라미터 창을 열고 닫습니다. | [프로파일 파라미터](4-profile-parameter.md) | +| `상태 방정식 (E)` | 표준 물질의 단위 격자 부피로부터 압력을 추정하기 위해 상태 방정식 창을 열고 닫습니다. | [상태 방정식](5-equation-of-states.md) | +| `회절 피크 피팅 (F)` | 회절 피크(위치, 반치전폭, 강도)를 피팅하기 위해 피크 피팅 창을 열고 닫습니다. | [회절 피크 피팅](6-fitting-diffraction-peaks.md) | +| `Cell Finder` | 피크 위치로부터 격자 상수를 검색하기 위해 Cell Finder 창을 열고 닫습니다. | — | +| `연속 분석` | 여러 파일을 일괄 처리하기 위해 연속 분석 창을 열고 닫습니다. | [연속 분석](7-sequential-analysis.md) | +| `Atomic Position Finder` | 회절 강도로부터 원자 위치를 검색하기 위해 원자 위치 검색 창을 열고 닫습니다. | — | +| `LPO 분석` | LPO(격자 선호 배향) 분석 창을 열고 닫습니다. | — | + +!!! note + 주요 창은 키보드 단축키로도 열고 닫을 수 있습니다: `Ctrl+Shift+C`(결정 매개변수), `Ctrl+Shift+E`(상태 방정식), `Ctrl+Shift+F`(피팅 매개변수), `Ctrl+Shift+D`(피크 모드 변경). + +## 메뉴 바 + +### 파일 + +| 항목 | 설명 | +| --- | --- | +| `프로파일 읽기` | 프로파일 데이터를 읽습니다. 본 소프트웨어 고유의 `pdi` / `pdi2` 형식 외에도, WinPIP 출력 `csv`, Fit2D 출력 `chi` 등을 읽을 수 있습니다. 각도-강도 텍스트 형식으로 저장된 대부분의 파일도 읽을 수 있습니다. | +| `프로파일 저장` | 로드된 모든 프로파일을 본 소프트웨어의 `pdi2` 형식으로 저장합니다. | +| `선택한 프로파일 내보내기` | 선택한 프로파일을 쉼표로 구분된(CSV), 탭으로 구분된(TSV), 또는 GSAS(리트벨트) 데이터 파일로 내보냅니다. | +| `결정 불러오기 (새 리스트로)` | 결정 목록 파일(확장자 `xml`)을 불러옵니다. 현재 결정 목록은 삭제됩니다. | +| `결정 불러오기 (현재 리스트에 추가)` | 결정 목록 파일(확장자 `xml`)을 불러와 현재 결정 목록 끝에 추가합니다. | +| `결정 저장` | 현재 결정 목록을 파일(확장자 `xml`)로 저장합니다. | +| `CIF, AMC 가져오기...` | `cif` 또는 `amc` 형식의 구조 데이터 파일을 가져와 현재 결정 목록에 추가합니다. | +| `선택한 결정을 CIF로 내보내기` | 선택한 결정을 `cif` 형식의 구조 데이터 파일로 저장합니다. | +| `결정을 초기 상태로 되돌리기` | 결정 목록을 초기(기본) 상태로 되돌립니다. | +| `페이지 설정` | 인쇄용 페이지 설정 대화상자를 엽니다. | +| `인쇄 미리보기` | 프로파일 뷰어의 인쇄 미리보기를 표시합니다. | +| `인쇄` | 인쇄합니다. 인쇄 범위는 현재의 각도 및 강도 범위입니다. | +| `클립보드에 복사` | 현재 그려진 프로파일을 비트맵 데이터 또는 메타파일(벡터) 데이터로 클립보드에 복사합니다. | +| `메타파일로 저장` | 현재 그려진 프로파일을 메타파일 형식으로 저장합니다. EMF(Enhanced Meta File) 형식을 지원하며, 저장된 `*.emf` 파일은 PowerPoint와 Word에서 열 수 있습니다. | +| `닫기` | PDIndexer를 종료합니다. | + +### 옵션 + +| 항목 | 설명 | +| --- | --- | +| `툴팁` | 체크하면 메인 창에 툴팁을 표시합니다. | +| `클립보드 감시` | 클립보드를 감시하여 다른 앱(예: IPAnalyzer)에서 복사한 프로파일/결정 데이터를 자동으로 가져옵니다. | +| `파일 감시` | 지정한 폴더를 감시하여 새로 생성된 `.pdi` 프로파일 파일을 자동으로 읽습니다. 감시할 폴더는 선택 대화상자 또는 경로 직접 입력으로 지정합니다. | +| `레지스트리 지우기 (체크 후 재시작)` | 체크하면 종료 시 레지스트리에 저장된 모든 설정을 지웁니다(재시작으로 초기화). | +| `닫을 때 결정 목록 저장` | 체크하면 종료 시 결정 목록을 자동으로 저장하고, 시작할 때 다시 불러옵니다. | + +### 매크로 + +`편집기`는 매크로 편집기 창을 엽니다. PDIndexer 매크로 기능에 대한 자세한 내용은 [매크로](8-macro.md)를 참조하세요. + +### 도움말 + +| 항목 | 설명 | +| --- | --- | +| `PDIndexer 정보` | 저작권, 버전 및 작성자 정보, 버전 이력을 표시합니다. | +| `프로그램 업데이트` | 온라인에서 새 버전을 확인하고, 있으면 다운로드/설치합니다. | +| `힌트` | 사용법 힌트를 표시합니다(사용 중단됨). | +| `도움말 (web)` | 이 매뉴얼을 표시합니다. | + +### 언어 + +UI 언어를 전환합니다. 현재 영어(`English (재시작 필요)`)와 일본어(`Japanese (재시작 필요)`)를 지원합니다. 전환 후에는 재시작이 필요합니다. + +## 가로축 탭 {#horizontal-axis-tab} + +`가로축` 탭은 축의 표시 모드를 설정합니다. 여기서의 설정은 표시 전용이며, 실제 가로축 데이터와는 관계가 없습니다(실제 가로축 정보는 [프로파일 파라미터](4-profile-parameter.md)에서 변경할 수 있습니다). 이 덕분에, 서로 다른 X선원을 사용한 경우에도 가로축을 맞춰 비교할 수 있습니다. 예를 들어, 불러온 프로파일이 Cu Kα 선으로 측정된 것이라도, 마치 Mo Kα 선의 파장으로 측정한 것처럼 표시할 수 있습니다. + +| 항목 | 설명 | +| --- | --- | +| `프로파일을 읽은 후 가로축 변경` | 체크하면 새로 불러온 프로파일의 가로축 설정에 자동으로 맞춥니다. | +| 2θ (degree) | 가로축을 각도로 설정합니다. `X선` 라디오 버튼을 선택하면 X선에 대한 산란각이 되며, 드롭다운 목록에서 특성 X선원 또는 `Custom`을 선택해 파장을 지정합니다. `전자` 라디오 버튼을 선택하면 전자선에 대한 산란각이 되며, 가속 전압을 지정하면 상대론적으로 보정된 파장을 계산합니다. | +| Energy (eV) | 가로축을 에너지(단위 eV)로 설정합니다. 이는 EDX 검출기를 사용한 X선 회절 실험에 해당합니다. EDX 취출각을 적절히 설정하세요. | +| d-spacing (Å) | 가로축을 면간거리(d값)로 설정합니다. | +| q | 가로축을 산란 벡터 \( q \)의 크기로 설정합니다. | + +산란각과 면간거리(d값)의 관계는 파장을 \( \lambda \)라 할 때 다음의 브래그 법칙으로 주어집니다: + +$$ 2 d \sin\theta = n \lambda $$ + +## 외관 & 단일/다중 프로파일 탭 + +`외관 & 단일/다중 프로파일` 탭은 그리기 외관과 단일/다중 프로파일 표시를 설정합니다. + +### 눈금 및 색 설정 + +| 항목 | 설명 | +| --- | --- | +| `눈금선` | 눈금(격자)선을 표시할지 선택합니다. | +| `오차 막대` | 데이터에 오차 정보가 포함된 경우 오차 막대를 표시합니다. | +| `색` | `배경색`, `눈금선`, `눈금 문자` 등 표시 색상을 설정합니다. | + +### 단일/다중 프로파일 + +체크된 쪽이 현재 모드입니다. + +| 항목 | 설명 | +| --- | --- | +| `단일 프로파일` | 단일 프로파일 모드입니다. 프로파일을 불러오거나 IPAnalyzer에서 클립보드를 통해 전송받으면, 기존 프로파일은 삭제되고 새 프로파일이 그려집니다. | +| `다중 프로파일` | 다중 프로파일 모드입니다. 새 프로파일은 기존 프로파일 위에 겹쳐 불러옵니다. | +| `프로파일별 강도 증가량` | 여러 데이터 세트를 겹쳐 표시할 때 데이터 간 강도 오프셋을 설정합니다. 이는 표시를 알아보기 쉽게 하기 위한 것일 뿐, 실제 데이터는 변경되지 않습니다. | +| `색 자동 변경` | 체크하면 프로파일의 그리기 색상을 자동으로 변경합니다. | + +### 세로축 + +세로축(강도)을 원시 카운트(`원시 카운트`)로 표시할지, 스텝당 카운트(`스텝당 카운트 (CPS)`)로 표시할지 지정합니다. 또한 세로축을 선형(`선형`)으로 표시할지, 로그(`로그`)로 표시할지도 지정합니다. + +## 프로파일 목록 + +불러온 프로파일을 표시하고 선택합니다. `단일 프로파일` 모드에서는 비활성화됩니다. + +다중 프로파일 모드에서는 불러온 프로파일이 목록으로 표시되며, 체크된 프로파일만 중앙 그리기 영역에 그려집니다. 더 상세한 프로파일 설정은 목록 아래쪽의 `프로파일 파라미터` 체크박스를 체크하여 수행합니다([프로파일 파라미터](4-profile-parameter.md) 참조). + +## 결정 목록 + +결정 목록을 표시하고 설정합니다. 항목을 체크하면 회절 피크 위치에 회절선이 그려집니다. 기본적으로 약 80종의 결정이 미리 등록되어 있습니다. + +!!! note "특별한 행" + - 첫 번째 행(행 0)은 **Flexible Crystal**(청록색 배경)로, 임의의 회절선을 그리는 데 사용됩니다. + - 위쪽의 행들(분홍색 배경, 예: `NaCl EOS`, `Pt EOS`)은 상태 방정식(EOS) 계산용 표준 물질로 예약되어 있습니다. + +더 상세한 결정 설정은 목록 아래쪽의 `결정 파라미터 (C)` 체크박스를 체크하여 수행합니다([결정 파라미터](3-crystal-parameter.md) 참조). `모두 체크/해제`는 결정 목록 전체를 한 번에 체크 또는 해제합니다. diff --git a/docs/src/ko/2-pattern-profiles.md b/docs/src/ko/2-pattern-profiles.md new file mode 100644 index 0000000..aab585b --- /dev/null +++ b/docs/src/ko/2-pattern-profiles.md @@ -0,0 +1,95 @@ + +# 회절 프로파일 + +이 페이지에서는 PDIndexer가 다루는 "프로파일 데이터" 자체(측정 데이터)와, 그 읽기·표시·내보내기 방법을 설명합니다. 읽어들인 후의 평활화·배경 제거 등의 처리는 [프로파일 파라미터](4-profile-parameter.md) 창에서 수행합니다. 지원하는 확장자 목록은 [파일 형식](appendix/file-formats.md)을 참조하십시오. + +![중앙에 프로파일, 왼쪽에 프로파일 리스트와 결정 리스트가 있는 PDIndexer 메인 창.](../assets/cap-ko-auto/FormMain.png) + +## 프로파일이란 + +프로파일은 분말 회절 측정으로 얻어지는 "가로축 대 강도"의 1차원 데이터입니다. 가로축은 측정 방식에 따라 다음 중 하나로 표현됩니다. + +- 각도 분산형(일반 X선 회절)에서는 \( 2\theta \)(회절각) +- 에너지 분산형 측정(백색 X선, SSD 검출)에서는 에너지 +- 중성자 비행시간(TOF)법에서는 비행시간 +- 어느 경우든, 내부적으로는 격자면 간격 \( d \) 또는 산란 벡터 \( q \)로 변환하여 다룰 수 있습니다 + +세로축은 회절 강도이며, `Raw Counts`(원시 카운트) 또는 `Count per Step (CPS)`(스텝당 카운트)로, 선형 또는 로그 스케일로 표시할 수 있습니다([메인 창](1-main-window.md) 페이지의 `Vertical Axis` 항목 참조). + +## 지원하는 입력 형식 + +`File ▸ Read profile(s)`에서는 PDIndexer 고유 형식뿐 아니라 다른 프로그램의 출력이나 범용 텍스트 형식도 읽어들일 수 있습니다. + +| 확장자 | 내용 | +| --- | --- | +| `pdi` / `pdi2` | PDIndexer 고유의 프로파일 형식(축 설정 및 처리 정보 포함) | +| `csv` | WinPIP 출력(쉼표 구분) | +| `chi` | Fit2D 출력 | +| `tsv` | 탭 구분 텍스트 | +| `ras` | Rigaku(RAS) 형식 | +| `nxs` | NeXus 형식 | +| `npd` / `xbm` / `rpt`(`rpf`) | SSD(반도체 검출기) 계열 원시 데이터 | +| 기타 텍스트 | 각도(또는 d값)－강도의 2열 텍스트라면 대부분 읽어들일 수 있습니다 | + +!!! note "범용 텍스트 읽어들이기" + 각도－강도 텍스트 형식으로 저장된 파일은 위의 표준 형식이 아니어도 대체로 읽어들일 수 있습니다. 가로축 종류나 파장·에너지를 판별할 수 없는 경우, 후술하는 `Data Converter` 대화상자에서 지정합니다. + +각 형식의 상세 사양은 [파일 형식](appendix/file-formats.md)에 정리되어 있습니다. + +## 읽어들이는 방법 + +프로파일은 여러 가지 방법으로 읽어들일 수 있습니다. + +- **메뉴** — `File ▸ Read profile(s)`(프로파일 읽기). 여러 파일을 동시에 선택할 수 있습니다. +- **드래그 앤 드롭** — 탐색기에서 파일을 메인 창으로 드롭합니다. +- **클립보드 감시** — `Option ▸ Watch Clipboard`(클립보드 감시)를 활성화하면, IPAnalyzer나 CSManager 등 다른 앱에서 복사한 프로파일/결정을 자동으로 가져옵니다. +- **파일 감시** — `Option ▸ Watch File`(파일 감시)을 활성화하고 `Set Directory to the watch`(감시할 디렉터리 설정)로 감시 폴더를 지정하면, 해당 폴더에 새로 생성된 `pdi` 프로파일 파일을 자동으로 읽어들입니다. 연속 측정 시의 실시간 표시에 편리합니다. + +!!! tip "가로축 자동 맞춤" + `After reading profile, change horizontal axis`(프로파일을 읽은 후 가로축 변경)를 체크해 두면, 읽어들인 직후 가로축 표시가 새로 불러온 프로파일에 맞춰 전환됩니다. + +## 단일 프로파일 모드와 다중 프로파일 모드 + +메인 창 오른쪽의 `Single/Multi Profile`로 표시 모드를 전환합니다. + +- **`Single Profile`(단일 프로파일)** — 새 프로파일을 읽어들이면 이전 데이터는 교체됩니다. 항상 한 개만 표시됩니다. +- **`Multi Profiles`(다중 프로파일)** — 읽어들인 프로파일을 겹쳐서 표시합니다. `Increasing intensity by a profile`(프로파일별 강도 증가량)을 사용하면 각 프로파일의 강도를 조금씩 어긋나게 하여 여러 곡선을 구분하기 쉽게 합니다. `Change automatically color`(색 자동 변경)를 활성화하면 프로파일마다 그리기 색이 자동으로 할당됩니다. + +## Profile 체크리스트 + +메인 창 왼쪽의 `Profile` 리스트에는 읽어들인 모든 프로파일이 표시됩니다. + +- 체크된 프로파일만 중앙 뷰어에 그려집니다. `Check/Uncheck all`(모두 체크/해제)로 한 번에 전환할 수 있습니다. +- `Color` 열을 클릭하면 각 프로파일의 그리기 색을 변경할 수 있습니다. +- 리스트 안의 항목 순서를 바꾸면 겹쳐 그리는 순서를 조정할 수 있습니다. +- Single Profile 모드에서는 리스트가 비활성화되며, Multi Profiles 모드에서는 여러 프로파일이 표시됩니다. + +보다 상세한 프로파일 설정(이름, 선 스타일, 평활화, 배경 제거, 축 보정, 프로파일 연산 등)은 리스트 아래의 `Profile Parameter`(프로파일 파라미터) 체크박스를 체크하여 여는 [프로파일 파라미터](4-profile-parameter.md) 창에서 수행합니다. + +## Data Converter 대화상자 + +가로축 종류를 판별할 수 없는 범용 텍스트 파일이나 SSD(에너지 분산) 계열 원시 데이터를 읽어들이면, `Data Converter` 대화상자가 열려 읽어들이는 데이터의 가로축과 관련 파라미터를 지정할 수 있습니다. + +![가로축 설정, 노출 시간, EDX 옵션이 있는 Data Converter 대화상자.](../assets/cap-ko-auto/FormDataConverter.png) + +이 대화상자에서는 다음 항목을 설정합니다. + +| 항목 | 내용 | +| --- | --- | +| 가로축 설정 | 데이터의 가로축 종류(X선 파장/에너지, 2θ, 중성자 TOF 길이·각도 등)와 이에 대응하는 선원 파라미터를 지정합니다. | +| `Exposure time (per step)` | 데이터 1스텝당 노출(측정) 시간을 초 단위로 설정합니다. CPS 환산에 사용되며, 0 이하는 1로 처리됩니다. | +| `Deconvolution` | Kα2 제거는 [프로파일 파라미터](4-profile-parameter.md) 창으로 이동했습니다. 제거하려면 X선 선원으로 Kα1을 선택하십시오. | +| `For SSD data`의 `Low energy cutoff` | EDX 스펙트럼의 저에너지 쪽을 오른쪽 임계값(eV) 이하에서 잘라냅니다. | + +가로축 종류가 에너지 분산형(백색 X선, EDX)인 경우, `E = a₀ + a₁ n + a₂ n²`(E: 에너지[eV], n: 채널 번호)의 에너지 교정 계수를 입력하여 채널 번호를 에너지로 변환합니다. `OK`를 클릭하면 설정을 적용하여 데이터를 변환하고, `Cancel`을 클릭하면 읽어들이기를 중단합니다. + +## 프로파일 내보내기 + +- **`File ▸ Save profile(s)`(프로파일 저장)** — 읽어들인 모든 프로파일을 PDIndexer 고유의 `pdi2` 형식으로 저장합니다. 축 설정과 처리 정보도 유지됩니다. +- **`File ▸ Export the selected profile(s)`(선택한 프로파일 내보내기)** — 선택한 프로파일을 다음 형식 중 하나로 내보냅니다. + - `as CSV (comma separated values) file` — 쉼표 구분(각도, 강도) + - `as TSV (tab separated values) file` — 탭 구분 + - `as GSAS file` — GSAS(리트벨트 해석) 데이터 형식 + +!!! note "그림 저장" + 프로파일 "데이터"가 아니라 렌더링된 "그림"을 저장하려면 `File ▸ Copy to Clipboard` 또는 `File ▸ Save as Metafile`(EMF)을 사용합니다. EMF는 PowerPoint나 Word로 가져올 수 있는 벡터 형식입니다. diff --git a/docs/src/ko/3-crystal-parameter.md b/docs/src/ko/3-crystal-parameter.md new file mode 100644 index 0000000..15acbed --- /dev/null +++ b/docs/src/ko/3-crystal-parameter.md @@ -0,0 +1,223 @@ + +# 결정 파라미터 + +메인 창 툴바에서 `결정 파라미터` 아이콘을 클릭하면 아래와 같은 서브 창이 열립니다. 이 창에서는 회절 피크를 표시할 결정의 종류와 회절 피크의 표시 방법을 설정합니다. 창 하단에는 결정 구조를 검색하고 가져오기 위한 결정 데이터베이스가 내장되어 있습니다. + +![결정 파라미터 창 전체](../assets/cap-ko-auto/FormCrystal.png) + +이 창은 크게 4개의 영역으로 나뉩니다. + +| 영역 | 역할 | +| --- | --- | +| `회절 피크 옵션` | 회절선 표시 방법 | +| `결정 목록` | 메인 창과 공유하는 결정 체크리스트 | +| `결정 정보` | 선택한 결정의 상세 파라미터(탭 전환) | +| `결정 데이터베이스` | AMCSD 기반 검색 및 가져오기 | + +--- + +## 회절선 옵션 + +회절선의 표시를 설정합니다. + +### 프로파일 위에 피크 표시 + +프로파일 데이터에 회절선을 겹쳐서 표시할지 여부를 선택합니다. + +### 강도 비율 계산 {#calculate-intensity-ratio} + +구조 데이터로부터 회절 강도(의 비율)를 계산할지 여부를 선택합니다. + +!!! note + 원자 위치가 입력되어 있지 않으면 체크박스 상태와 관계없이 강도는 계산되지 않습니다. 원자 데이터 입력에 대해서는 [원자 정보 탭](#atom-info-tab)을 참조하십시오. + +### 강도 조정 가능 + +상대 강도 비율을 바꾸지 않고 모든 회절선을 전체적으로 스케일링할 수 있는지 여부를 선택합니다. + +### 프로파일 아래에 피크 표시 + +프로파일 아래에 회절 피크를 표시할지 여부를 선택합니다. + +#### 피크 높이 + +프로파일 아래에 표시되는 피크의 높이를 픽셀(`pixel`) 단위로 설정합니다. + +### 인접한 피크 결합 + +결정학적으로는 비등가이지만 2θ 값이 거의 같거나 완전히 같은 피크의 강도를 결합할지 여부를 선택합니다. + +예를 들어 입방정계에서는 (333)면과 (115)면이 비등가임에도 불구하고 d값이 완전히 동일하여 관측 시 겹치게 됩니다. 이 체크박스를 선택하면 이들의 결합된 강도를 표시할 수 있습니다. + +| 항목 | 설명 | +| --- | --- | +| `각도 임계값` | 피크를 결합하는 기준이 되는 근접 정도를 각도(`°`)로 지정합니다. | +| `에너지 임계값` | 에너지 분산형 데이터의 경우, 결합 범위를 에너지(`eV`)로 지정합니다. | + +!!! tip + 이전 매뉴얼에서는 임계값을 옹스트롬 단위로 명시했지만, 현재 버전에서는 가로축 종류에 따라 각도(`°`) 또는 에너지(`eV`)로 지정합니다. + +### 약한 피크 숨기기 + +가장 강한 반사에 비해 지나치게 약한 피크를 제거할지 여부를 선택합니다. 임계값은 최강선에 대한 비율(`rel.%`)로 지정합니다. + +### 피크 지수 표시 + +회절선의 지수(밀러 지수)를 표시할 대상을 선택합니다. + +| 옵션 | 대상 | +| --- | --- | +| `체크한 모든 결정` | 체크된 모든 결정 | +| `선택한 결정만` | 목록에서 현재 선택된 결정만 | + +--- + +## 결정 목록 + +![결정 목록](../assets/cap-ko-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.png) + +메인 창의 프로파일 체크리스트와 동일한 정보를 표시합니다. 체크된 결정은 메인 창에 회절선이 표시됩니다. 각 행에는 체크박스(`체크`), 표시 색상(`피크색`), 결정 이름(`결정`)이 표시됩니다. + +### 위/아래 화살표 버튼 (↑ / ↓) + +결정의 순서를 변경합니다. + +!!! note + 1행부터 6행까지는 상태 방정식(EOS)용으로 예약되어 있어 순서를 변경할 수 없습니다. 자세한 내용은 [상태 방정식](5-equation-of-states.md)을 참조하십시오. + +### 추가 + +오른쪽의 결정 정보 영역(아래 설명)에서 설정한 결정을 목록에 새 항목으로 추가합니다. + +### 교체 + +현재 선택된 결정을 오른쪽 결정 정보 영역에서 설정한 결정으로 교체합니다. + +### 삭제 + +현재 선택된 결정을 목록에서 삭제합니다. + +### 전체 삭제 + +목록에서 모든 결정을 삭제합니다. + +--- + +## 결정 정보 {#crystal-information} + +![결정 정보 컨트롤](../assets/cap-ko-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageBasicInfo.png) + +선택한 결정의 상세 정보를 여러 탭에서 편집하고 표시합니다. 주요 탭은 다음과 같습니다. + +| 탭 | 내용 | +| --- | --- | +| `기본 정보` | 격자 상수, 결정계, 공간군 등 기본 정보 | +| `원자 정보` | 원자 종류, 점유율, 좌표, 온도 인자 | +| `참고` | 출처가 된 논문, 저자 등 참고 정보 | +| `EOS` | 압축 및 열팽창에 관한 상태 방정식 설정 | + +### 기본 정보 탭 + +격자 상수(a, b, c, α, β, γ), 결정계, 공간군과 같은 기본 정보를 설정합니다. 공간군을 선택하면 편집 가능한 격자 상수와 원자 좌표의 자유도가 자동으로 제한됩니다. + +!!! tip + 격자 상수 입력란을 마우스 오른쪽 버튼으로 클릭하면 애플리케이션 시작 시점(또는 데이터베이스에서 구조를 가져온 시점)의 값으로 격자 상수를 복원하는 메뉴가 표시됩니다. 피팅 등으로 값을 변경한 후 원래의 참조 값으로 되돌리고 싶을 때 유용합니다. + +### 원자 정보 탭 {#atom-info-tab} + +![원자 정보 탭](../assets/cap-ko-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageAtom.png) + +각 원자의 원소, 점유율, 분율 좌표, 등방성/이방성 온도 인자를 설정합니다. 여기에 원자 위치를 입력하면 [강도 비율 계산](#calculate-intensity-ratio)을 통해 회절 강도를 계산할 수 있습니다. + +### 참고 탭 + +![참고 탭](../assets/cap-ko-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageReference.png) + +결정 구조의 출처가 된 논문 제목, 저널명, 저자 등의 참고 정보를 보관합니다. 결정 데이터베이스에서 가져온 구조에는 이 정보가 자동으로 채워집니다. + +### EOS 탭 + +![EOS 탭](../assets/cap-ko-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageEOS.png) + +압력 및 온도에 따라 격자 상수가 어떻게 변화하는지를 결정하는, 결정별 상태 방정식(EOS)을 설정합니다. 주요 입력 항목은 다음과 같습니다. + +| 필드 | 설명 | +| --- | --- | +| `Use EOS` | 이 결정에 대한 EOS 압력 계산을 활성화합니다. | +| `T0` / `Temperature` | 기준 온도 / 측정 온도. | +| `V0` | 기준 단위 격자 부피. | +| `K0`, `K'0` | 등온 체적 탄성률과 그 압력 미분. | +| 등온식 | `BM3`(3차 Birch-Murnaghan, 기본값) / `BM4` / `Vinet` / `AP2` / `Keane`. | +| 열압력 | `Mie-Grüneisen`(기본값; 매개변수 \( \gamma_0, \theta_0, q \)) / `T-dependence K0&V0`. | + +수식과 기호 정의는 [상태 방정식](5-equation-of-states.md)을 참조하십시오. + +--- + +## 결정 데이터베이스 + +![결정 데이터베이스](../assets/cap-ko-auto/FormCrystal.splitContainer1.groupBox4.crystalDatabaseControl.png) + +20,000건 이상의 결정 구조에 대한 검색 및 가져오기 기능을 제공합니다. 이 데이터베이스는 American Mineralogist Crystal Structure Database(AMCSD)를 기반으로 합니다. + +!!! warning "Citation" + 이 결정 데이터를 사용할 때는 를 주의 깊게 읽고 다음 문헌을 반드시 인용하십시오. + + > Downs, R.T. and Hall-Wallace, M. (2003) The American Mineralogist Crystal Structure Database. *American Mineralogist* **88**, 247-250. + +### 표 + +데이터베이스에 포함된 결정을 나열합니다. 검색 조건이 입력되어 있으면 조건에 일치하는 결정만 표시됩니다. + +표에서 임의의 결정을 선택하면 그 정보가 [결정 정보](#crystal-information)로 전달됩니다. 결정 목록에 추가하려면 결정 목록 영역의 `추가` 또는 `교체` 버튼을 누르십시오. + +### 검색 옵션 + +![검색 옵션](../assets/cap-ko-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.png) + +검색 조건을 입력합니다. 입력 후 `검색` 버튼을 누르거나 Enter 키를 누르십시오. 각 조건은 체크박스로 활성화/비활성화할 수 있습니다. + +#### 이름 + +결정 이름을 입력합니다. + +#### 원소 + +![원소 및 격자 상수 검색](../assets/cap-ko-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxCellParameter.png) + +`주기율표` 버튼을 누르면 검색할 원소를 선택하는 별도의 창이 열립니다. 각 원소 버튼은 누를 때마다 상태가 전환됩니다. + +창 상단의 버튼으로 모든 원소의 상태를 한 번에 전환할 수 있습니다. + +| 버튼 | 의미 | +| --- | --- | +| `may or not include` | 해당 원소가 있어도 없어도 무방합니다(모든 원소 제약을 해제합니다). | +| `must include` | 반드시 포함해야 합니다(지정한 모든 원소를 포함하는 결정만 남습니다). | +| `must exclude` | 반드시 제외해야 합니다(지정한 원소 중 하나라도 포함하는 결정은 제외됩니다). | + +!!! tip + `산란 인자 무시`를 체크하면 산란 인자를 고려하지 않고 검색할 수 있습니다. + +#### 참고문헌 + +논문 제목, 저널명 또는 저자명을 입력합니다. + +#### 결정계 + +결정계를 지정하여 검색합니다. + +#### 격자 상수 + +격자 상수와 허용 오차를 입력합니다. + +#### d값 + +![d값 검색](../assets/cap-ko-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDspacing.png) + +강한 반사의 d값과 허용 오차를 입력합니다. + +#### 밀도 + +![밀도 검색](../assets/cap-ko-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDensity.png) + +밀도와 허용 오차를 입력합니다. diff --git a/docs/src/ko/4-profile-parameter.md b/docs/src/ko/4-profile-parameter.md new file mode 100644 index 0000000..44df650 --- /dev/null +++ b/docs/src/ko/4-profile-parameter.md @@ -0,0 +1,167 @@ + +# 프로파일 파라미터 + +메인 창의 `Profile parameter` 아이콘을 클릭하면 이 서브 윈도우가 열립니다. 여기에서는 불러온 프로파일에 대한 세부 설정과 다양한 수치 처리를 수행합니다. + +![프로파일 파라미터 창 전체](../assets/cap-ko-auto/FormProfileSetting.png) + +창의 왼쪽에는 [Profile 체크리스트](#profile)가 있고, 오른쪽은 탭으로 전환되는 3개의 페이지 — [프로파일 처리](#profile-processing), [축 설정](#axis-setting), [프로파일 연산](#profile-operator) — 으로 나뉩니다. 각 처리 단계는 체크박스로 켜고 끌 수 있으며, 위에서 아래 순서로 적용됩니다. + +!!! note + 이 창에서 설정한 내용은 [메인 창](1-main-window.md)의 프로파일에 실시간으로 반영됩니다. 가로축 단위나 회절선의 지수 표시 등, 결정 쪽 설정은 [Crystal Parameter](3-crystal-parameter.md)를 참조하세요. + +--- + +## Profile 체크리스트 {#profile} + +창 왼쪽의 목록은 메인 창의 Profile 체크리스트와 동일한 정보를 표시합니다. 목록에서 프로파일을 선택하면 해당 프로파일이 창 오른쪽의 각 처리·설정의 대상이 됩니다. + +| 항목 | 설명 | +| --- | --- | +| `↑` `↓`（위/아래 화살표 버튼） | 목록 내 프로파일의 순서를 변경합니다. | +| `Delete`（삭제） | 선택한 프로파일을 삭제합니다. | +| `Delete all`（모두 삭제） | 모든 프로파일을 삭제합니다. | + +목록 아래의 `Basic property`（기본 정보） 영역에서는 선택한 프로파일의 기본 속성을 편집합니다. + +| 항목 | 설명 | +| --- | --- | +| `Line Color`（선 색） | 클릭하면 선택한 프로파일의 표시 색상을 변경할 수 있습니다. | +| `Line Width`（선 너비） | 프로파일 선의 두께（`pt`）를 설정합니다. | +| `Profile Name`（프로파일 이름） | 프로파일의 이름을 설정합니다. | +| `Comment`（주석） | 자유롭게 입력하는 주석 필드입니다. | + +--- + +## 프로파일 처리（Profile processing） {#profile-processing} + +`Profile processing` 탭에서는 선택한 프로파일에 다양한 수치 처리를 적용합니다. 단계 1~7은 각각 독립된 체크박스로 활성화할 수 있으며, 활성화된 단계가 번호 순서대로 적용됩니다. + +### 1. 2θ 오프셋 {#two-theta-offset} + +![2θ 오프셋 패널](../assets/cap-ko-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelTwoThetaOffset.png) + +`1. 2θ offeset (for angle-dispersive diffractmetry)`는 각도 분산형 데이터의 각도를 보정합니다. 보정식은 \( \tan\theta \)에 관한 2차 함수입니다. + +$$ \Delta(2\theta) = a_0 + a_1 \tan\theta + a_2 \tan^2\theta $$ + +프로파일에 내부 표준 시료（격자 상수가 알려진 시료）가 포함되어 있다면, `Calibration using an internal standard` 버튼을 누르고 표시되는 메시지에 따라 진행하면 2차 함수의 계수가 자동으로 결정됩니다. 보정 대화상자에서는 관측된 피크 위치와 표준 시료의 이론 피크 위치를 대응시켜 계수를 피팅합니다. + +![2θ 보정 대화상자](../assets/cap-ko-auto/FormTwoThetaCalibration.png) + +`Reset` 버튼을 누르면 설정한 오프셋 계수를 초기화할 수 있습니다. + +!!! tip + 내부 표준 물질로는 Si나 LaB₆처럼 격자 상수가 정밀하게 결정된 물질이 흔히 사용됩니다. 보정 후에는 보정된 2θ 값이 이후의 모든 해석에 그대로 사용됩니다. + +### 2. 마스크와 보간（Mask and Interpolation） {#mask} + +![마스크와 보간 패널](../assets/cap-ko-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelMaskingMode.png) + +`2. Mask and Interpolation`은 지정한 각도 범위（또는 에너지 범위）를 마스크하고, 마스크 범위 밖의 강도를 이용하여 프로파일을 보간합니다. + +| 항목 | 설명 | +| --- | --- | +| `Set Masking range`（마스크 범위 설정） | 마스크할 가로축 범위를 지정합니다. | +| `Point No.`（점 번호） | 보간에 사용할 끝점（양쪽 각각）의 점 수를 지정합니다. | +| `Polynomial order`（다항식 차수） | 보간에 사용할 다항식의 차수를 지정합니다. | +| `Save Masking Ranges` / `Read Masking Ranges` | 설정한 마스크 범위를 파일로 저장하거나 다시 불러옵니다. | +| `Delete` / `Delete all` | 개별 마스크 범위 또는 모든 마스크 범위를 삭제합니다. | + +### 3. 평활화（Smoothing） {#smoothing} + +![평활화 패널](../assets/cap-ko-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelSmoothing.png) + +`3. Smoothing`은 선택한 프로파일에 평활화를 적용합니다. 평활화 알고리즘은 `Savitzky-Golay` 법입니다. + +이 방법에서는 관심 있는 각 \(x\) 위치에 대해, 해당 지점의 \(\pm\) `Point No.` 범위에 있는 데이터에 `Order`（차수）의 다항식으로 최소제곱법 피팅을 수행하고, 그 결과 함수 \(F(x)\)의 값을 해당 \(x\) 위치의 새로운 강도로 채택합니다. + +!!! note + `Order` \(= 1\)일 때, Savitzky–Golay 평활화는 단순 이동 평균과 동일해집니다. `Order`를 늘리면 피크 형태의 보존성이 높아지고, `Point No.`를 늘리면 평활화가 강해집니다. + +### 4. 대역 통과 필터（Bandpass filter） {#bandpass} + +![대역 통과 필터 패널](../assets/cap-ko-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBandPassFilter.png) + +`4. Bandpass filter`는 푸리에 변환（FFT）을 이용하여 지정한 주파수보다 크거나 작은 성분을 제거합니다. + +| 항목 | 설명 | +| --- | --- | +| `Cut high-freq. over`（고주파 차단） | 지정값보다 높은 주파수의 성분을 제거합니다（고주파 노이즈 저감）. | +| `Cut low-freq. under`（저주파 차단） | 지정값보다 낮은 주파수의 성분을 제거합니다（완만하게 변화하는 배경의 제거）. | + +### 5. Kα2 제거（Remove Kα2） {#remove-ka2} + +`5. Remove Kα2 (if Kα1 is used as X-ray source)`는 선택한 프로파일이 Kα1과 Kα2가 분리되지 않은 X선으로 측정되었고, Kα1을 지정하여 불러온 경우에, 이를 체크하면 Kα2에서 유래한 회절 강도를 제거합니다. + +!!! warning + 이 처리는 X선원으로 Kα1을 선택한 경우에만 유효합니다. 가로축의 단위와 방사선 종류는 [축 설정](#axis-setting) 탭에서 확인·설정하세요. + +### 6. 배경（Background） {#background} + +![배경 감산 패널](../assets/cap-ko-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBackgroundSubtraction.png) + +`6. Background`는 프로파일에서 배경을 감산합니다. 방법은 두 가지가 있습니다. + +#### B-Spline curve（B-스플라인 곡선） + +`Auto Detect`（자동 검출）를 누르면 자동으로 배경을 계산하여 감산합니다. `Point No.`（점 수）로 자동 탐색할 배경 제어점의 최대 개수를 설정합니다. + +제어점은 수동으로도 변경할 수 있습니다. 메인 창에 그려진 원형 제어점을 마우스로 드래그하여 적절한 곡선을 작성하세요. + +#### Reference（참조 프로파일） + +선택한 프로파일에 대해 다른 프로파일을 배경으로 지정할 수 있습니다. `Show background profile`（배경 프로파일 표시）을 체크하면 배경으로 사용 중인 프로파일이 표시됩니다. + +!!! note + 배경 감산（단계 6）은 아래에서 설명하는 `Apply for all profiles` 버튼에 의한 일괄 적용에서 제외됩니다. + +### 7. 강도 정규화（Normalize intensity） {#normalize} + +![강도 정규화 패널](../assets/cap-ko-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelNormarizeIntensity.png) + +`7. Normarize intensity`는 지정한 가로축 범위에서의 `Average`（평균값） 또는 `Maximum`（최대값）이 지정한 강도가 되도록 프로파일을 정규화합니다. + +| 항목 | 설명 | +| --- | --- | +| `Average` / `Maximum`（평균값 / 최대값） | 범위 내의 평균값과 최대값 중 어느 쪽을 기준으로 할지 선택합니다. | +| `intensity between`（가로축 범위） | 대상이 되는 가로축 범위를 지정합니다. | +| `to`（으로 정규화） | 정규화 후의 목표 강도값을 지정합니다. | + +### Apply for all profiles 버튼 {#apply-all} + +`Apply for all profiles (without background setting)`（모든 프로파일에 적용） 버튼은 단계 1~7 중 **6. 배경을 제외한** 설정을 모든 프로파일에 한꺼번에 적용합니다. + +--- + +## 축 설정（Axis setting） {#axis-setting} + +`Axis setting` 탭에서는 선택한 프로파일의 가로축 단위, 방사선（입사선） 종류, 입사선 에너지를 변경합니다. + +| 항목 | 설명 | +| --- | --- | +| `Horizontal axis setting`（가로축 설정） | 현재의 가로축 단위（`horizontal unit`）를 변경합니다. `Shift`（이동）로 가로축 전체를 오프셋할 수도 있습니다. | +| `Exposure Time`（노출 시간） | CPS 모드（`(for CPS mode)`）에서 사용하는 노출 시간（`sec.`）을 설정합니다. | +| `Vertical axis setting`（세로축 설정） | 세로축에 관한 설정을 수행합니다. | + +!!! note + 여기서의 축 설정은 프로파일 자체가 보유한 물리 정보（단위·방사선 종류·에너지）를 변경하는 것입니다. 메인 창의 표시용 축 변환과는 달리, 데이터 자체의 해석에 영향을 줍니다. 방사선 종류와 에너지는 회절선 위치의 계산에 직접 관여하므로, 올바른 값을 설정하세요. + +--- + +## 프로파일 연산（Profile Operator） {#profile-operator} + +`Profile Operator` 탭에서는 여러 프로파일의 평균화와 프로파일 간의 산술 연산을 수행합니다. + +계산 대상 프로파일과 수행할 연산을 지정한 뒤 `Calculate`（계산） 버튼을 누르면, 결과가 새로운 프로파일로 추가됩니다. + +| 모드 | 설명 | +| --- | --- | +| `Average`（평균화） | 여러 프로파일을 평균화합니다. | +| `Profile and value`（프로파일과 값） | 프로파일과 스칼라값 사이에서 연산합니다. | +| `Two profiles`（두 프로파일 간） | 두 프로파일 사이에서 산술 연산（덧셈 등）을 수행합니다. | + +`Output name of the profile`（출력 프로파일의 이름）으로 생성되는 프로파일의 이름을 지정할 수 있습니다（기본값은 `Result #01`）. + +!!! tip + 이 기능은 예를 들어 여러 측정 데이터를 평균화하여 S/N 비를 개선하거나, 두 프로파일의 차이를 구해 그 사이의 변화를 추출하는 데 사용할 수 있습니다. diff --git a/docs/src/ko/5-equation-of-states.md b/docs/src/ko/5-equation-of-states.md new file mode 100644 index 0000000..e2205ab --- /dev/null +++ b/docs/src/ko/5-equation-of-states.md @@ -0,0 +1,691 @@ + +# 상태 방정식 + +메인 창 툴바에서 `Equation of States`(상태 방정식) 아이콘을 클릭하면 아래와 같은 창이 열립니다. 이 도구는 표준 물질의 상태 방정식(EOS, Equation of State)으로부터 압력을 계산합니다. + +![상태 방정식 창 전체](../assets/cap-ko-auto/FormEOS.png) + +고압 실험에서는 시료와 함께 압력 기준이 되는 표준 물질(압력 마커)을 넣어 측정하고, 그 표준 물질의 격자 상수(부피)와 알려진 상태 방정식으로부터 압력을 역산합니다. 이 도구는 그 계산을 수행합니다. + +## 사용 방법 + +1. 창 상단의 체크박스에서 압력을 구하려는 표준 물질을 선택합니다. +2. 선택한 물질마다 창 하단에 계산 결과(압력)가 표시됩니다. +3. 격자 상수(`a`, `a0`) 또는 부피(`V`, `V0`)를 직접 입력하여 계산할 수 있습니다. +4. 메인 창에서 회절선을 마우스로 드래그하면 그 값이 즉시 상태 방정식 계산 결과에 반영됩니다. + +!!! note "결정 목록과의 대응" + 표준 물질은 결정 목록에서 분홍색 행으로 표시되는 결정에 대응합니다. 기본적으로 약 10종의 물질(금 Au, 백금 Pt, NaCl-B1, NaCl-B2, 페리클레이스 MgO, 강옥 Al2O3, 아르곤 Ar, 레늄 Re, 몰리브덴 Mo, 납 Pb 등)이 제공됩니다. + +## 지원하는 표준 물질 + +창 상단의 체크박스로 선택할 수 있는 표준 물질은 다음과 같습니다. 물질마다 여러 연구자의 상태 방정식(출처)이 제공되며, 선택한 항목 모두의 결과가 개별적으로 표시됩니다. + +| 표준 물질 | 설명 | +| --- | --- | +| `Au (Gold)` | 금 | +| `Pt (Platinum)` | 백금 | +| `NaCl (B1)` | 염화나트륨(B1 구조, 암염형) | +| `NaCl (B2)` | 염화나트륨(B2 구조, CsCl형) | +| `MgO (Periclase)` | 산화마그네슘(페리클레이스) | +| `Al2O3 (Corundum)` | 산화알루미늄(강옥) | +| `Ar` | 아르곤 | +| `Re` | 레늄 | +| `Mo` | 몰리브덴 | +| `Pb` | 납 | +| `hBN` | 육방정 질화붕소 | + +## 입력 파라미터 + +각 물질의 `groupBox`에서는 다음 값을 입력하거나 확인할 수 있습니다. + +| 항목 | 설명 | +| --- | --- | +| `a` / `V` | 측정된 격자 상수 또는 부피. 메인 창에서 회절선을 움직이면 자동으로 갱신됩니다. | +| `a0` / `V0` | 상압(기준 상태)에서의 격자 상수 또는 부피. | +| `Temperature` | 시료 온도. 열압력을 포함하는 상태 방정식(고온 EOS)에 사용됩니다. | +| `T0` | 기준 온도. `Temperature`와 함께 열압력 보정에 사용합니다. | + +!!! tip "온도를 고려한 상태 방정식" + 일부 출처는 열압력(thermal pressure)을 포함하는 고온 상태 방정식을 지원합니다. `Temperature`와 `T0`를 실험 조건에 맞게 입력하면 온도 보정을 반영한 압력을 얻을 수 있습니다. `Sakai+(11)`의 Vinet/BM 형태처럼 Mie-Grüneisen(-Debye) 모델을 사용한 식이 여기에 해당합니다. + +## 물질별 출처(참고 문헌) + +각 물질의 `groupBox`에는 여러 출처의 상태 방정식이 나열되어 있으며, 각 식으로 계산한 압력이 동시에 표시됩니다. 연구나 측정 조건에 맞는 출처를 선택하여 비교할 수 있습니다. 아래에 대표적인 물질의 출처 예시를 나타냅니다. + +### 금(Gold) + +![금의 상태 방정식 출처 목록](../assets/cap-ko-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxGold.png) + +금(`Au (Gold)`)에서는 `Yokoo (09)`, `Matsui (09)`, `Holmes (89)`, `Jamieson (82)`, `Fratanduono (21)` 등의 상태 방정식을 사용할 수 있습니다. + +### NaCl(B1 구조) + +![NaCl-B1의 상태 방정식 출처 목록](../assets/cap-ko-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxNaClB1.png) + +`NaCl (B1)`에서는 `Brown (99)`, `Sakai+`, `Matsui (12)` 등의 상태 방정식을 사용할 수 있습니다. + +### 페리클레이스(Periclase, MgO) + +![페리클레이스 MgO의 상태 방정식 출처 목록](../assets/cap-ko-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxPericlase.png) + +`MgO (Periclase)`에서는 `Tange (09) BM`, `Tange (09) Vinet`, `Aizawa (06)`, `Dewaele (00)`, `Jackson (98)` 등의 상태 방정식을 사용할 수 있습니다. + +!!! note "그 밖의 물질" + 백금(`Pt (Platinum)`: `Fratanduono (21)`, `Holmes (89)` 등), `NaCl (B2)`(`Sakai (02)`, `Ueda+(08)` 등), 강옥(`Al2O3 (Corundum)`: `Sata (02)` 등), `Ar`(`Dubrovinsky (98)`, `Ross et al. (86)`, `Jephcoat (98)` 등), `Re`(`Zha et al. (04)` 등), `Mo`(`Zhao+(00)`, `Huang+(16) MGD` 등), `Pb`(`Strässle+(14)` 등)도 마찬가지로 여러 출처 중에서 선택할 수 있습니다. + +## 상태 방정식의 이론 + +물질의 압력·부피·온도의 관계를 나타내는 식이 상태 방정식 \( P = P(V, T) \)이며, 측정한 부피 \( V \)로부터 압력 \( P \)를 구하는 것이 이 도구의 역할입니다. 압력은 기준 온도에서의 **등온 압축항** \( P_\text{st}(V) \)와, 기준 온도와의 차이에 의한 **열압력항** \( \Delta P_\text{th} \)의 합으로 계산합니다. + +$$P(V, T) = P_\text{st}(V) + \Delta P_\text{th}(V, T)$$ + +아래의 일반식은 이 폼이 각 표준 물질의 압력을 계산할 때 사용하는 공통 틀입니다. 각 출처는 이 틀에 공표된 파라미터를 대입하거나, 출처 고유의 식을 사용합니다(출처별 구체적인 식·파라미터는 아래의 [출처별 계산식](#per-source) 참조). 또한 결정별로 EOS를 설정하는 Crystal Information의 상태 방정식 탭에 대해서는 [결정 파라미터](3-crystal-parameter.md)를 참조하십시오. + +### 기호 + +| 기호 | 의미 | +| --- | --- | +| \( V_0,\ V \) | 기준 상태 / 측정 상태의 단위 격자 부피 | +| \( K_0 \) | 기준 온도·기준 부피에서의 등온 체적탄성률 | +| \( K_0' \) | \( K_0 \)의 압력 미분 | +| \( K_0'' \) | \( K_0 \)의 압력 이차 미분(BM4에서 사용) | +| \( T_0,\ T \) | 기준 온도 / 측정 온도 | +| \( \gamma_0 \) | 기준 부피에서의 Grüneisen 상수 | +| \( \theta_0 \) | 기준 부피에서의 Debye 온도 | +| \( q \) | Grüneisen 상수의 부피 의존성 | +| \( n \) | 화학식 단위당 원자 수 | +| \( R \) | 기체 상수 | + +### 등온 압축항 \( P_\text{st}(V) \) + +압축비를 \( x = V_0/V \)로 둡니다. + +**3차 Birch-Murnaghan 식(BM3, 기본값)** + +$$P_\text{st} = \tfrac{3}{2}K_0\left(x^{7/3} - x^{5/3}\right)\left[1 + \tfrac{3}{4}(K_0' - 4)\left(x^{2/3} - 1\right)\right]$$ + +**Vinet 식**: \( y = (V/V_0)^{1/3} \)로 두면 + +$$P_\text{st} = 3K_0\,\frac{1-y}{y^2}\,\exp\!\left[\tfrac{3}{2}(K_0' - 1)(1 - y)\right]$$ + +이 밖에도 4차 Birch-Murnaghan 식(**BM4**, \( K_0'' \)를 포함하는 고차항을 추가), **AP2**, **Keane** 식도 선택할 수 있습니다. + +### 열압력항 \( \Delta P_\text{th}(V, T) \) + +**Mie-Grüneisen-Debye 모델(기본값)**: 몰 부피를 \( V_m \)(기준은 \( V_{m0} \))로 하여, Grüneisen 상수와 Debye 온도를 + +$$\gamma = \gamma_0\left(\frac{V_m}{V_{m0}}\right)^{q},\qquad \theta = \theta_0\exp\!\left[\frac{\gamma_0 - \gamma}{q}\right]$$ + +로 두고, 열압력은 + +$$\Delta P_\text{th} = \frac{\gamma}{V_m}\Bigl[E_\text{th}(T,\theta) - E_\text{th}(T_0,\theta)\Bigr]$$ + +로 주어집니다. 여기서 \( E_\text{th} \)는 Debye 내부 에너지 + +$$E_\text{th}(T,\theta) = 9nRT\left(\frac{T}{\theta}\right)^3\int_0^{\theta/T}\frac{t^3}{e^t - 1}\,dt.$$ + +**T-dependence K0&V0 모델**: 체적탄성률과 기준 부피를 온도의 함수로 취급하며, \( K_{T0} = K_0 + (\partial K/\partial T)(T - T_0) \)와, 열팽창률 \( \alpha(T) = A\times10^{-5} + B\times10^{-9}\,T + C/T^2 \)을 적분하여 얻은 온도 보정 기준 부피 \( V_0(T) \)를 위의 등온식에 대입합니다. + +각 물질의 구체적인 파라미터 값과 출처의 배경은 저자의 해설 페이지에도 정리되어 있습니다. + +- [상태 방정식(EOS) 해설](https://yseto.net/misc/misc-4/misc-4-1) + +## 출처별 계산식 {#per-source} + +각 표준 물질은 출처마다 다음 세 가지 방법 중 하나로 압력을 계산합니다. + +1. **일반식 + 공표 파라미터**: 등온 BM3 / BM4 / Vinet에 Mie-Grüneisen-Debye 열압력을 결합하여, 출처의 공표값을 대입합니다. +2. **출처 고유의 닫힌 형식**: 그 출처에 고유한 식을 사용합니다(해당 부분에 식을 제시합니다). +3. **공표된 P-V-T 표의 보간**: 해석식이 아니라, 출처가 공표한 압력-부피-온도 수표를 압축 방향, 그다음 온도 방향으로 2단계 3차 스플라인 보간합니다. + +FormEOS가 물질별로 표시하는 출처는 아래와 같습니다(파라미터는 구현에 하드코딩된 공표값. K0는 GPa, 온도는 K, 부피비는 V/V0). BM3/BM4/Vinet/Mie-Grüneisen-Debye의 식 형태는 앞 절을 참조하십시오. + +### 금(Au) + +| 출처 | 모델 | 주요 파라미터 | +| --- | --- | --- | +| Jamieson82 | P-V-T 표의 스플라인 보간 | 압축비 x=1−V/V0, T=200–1500 K | +| Anderson89 | BM3 + 선형 열항 | K0=166.65, K0'=5.4823, ∂K/∂T=−0.0115 | +| Sim02 | BM3 + Mie-Grüneisen-Debye | K0=167, K0'=5.0; θ0=170, γ0=2.97, q=1.0, n=1 | +| Tsuchiya03 | P-V-T 표의 스플라인 보간 | T=300–2500 K | +| Yokoo09 | P-V-T 표의 스플라인 보간 | T=0–3000 K | +| Fratanduono21 | Vinet(등온) | K0=170.09, K0'=5.880 | + +Anderson89 열항: $\Delta P_\text{th} = \left[0.00714 + (\partial K/\partial T)\ln(V_0/V)\right](T-300)$. + +### 백금(Pt) + +| 출처 | 모델 | 주요 파라미터 | +| --- | --- | --- | +| Jamieson82 | P-V-T 표의 스플라인 보간 | T=200–1500 K | +| Holmes89 | Vinet(등온) + 선형 열항 | K0=266, K0'=5.81, αT=0.261 | +| Matsui09 | Vinet + Mie-Grüneisen-Debye + 전자 열압 Pel | K0=273, K0'=5.20; θ0=230, γ0=2.70, q=1.10 | +| Yokoo09 | P-V-T 표의 스플라인 보간 | T=0–3000 K | +| Fratanduono21 | Vinet(등온) | K0=259.7, K0'=5.839 | + +Holmes89 열항: $\Delta P_\text{th} = \alpha_T K_0 (T-300)/10000$. Matsui09의 전자 열압 $P_\text{el}$은 온도의 3차 다항식(기준 300 K에서 약 0.04 GPa)입니다. + +### 아르곤(Ar) + +| 출처 | 모델 | 주요 파라미터 | +| --- | --- | --- | +| Ross86 | P-V 표의 스플라인 보간(273 K 등온) | 몰 부피 [cm³/mol] 보간 | +| Jephcoat98 | BM3 + Mie-Grüneisen-Debye | K0=3.03, K0'=7.24; θ0=93.3, γ0=0.5, T0=4 K | + +Jephcoat98은 γ를 부피에 선형 의존시킵니다: $\gamma = \gamma_0 + \gamma_1 (V/V_0)$(γ1=2.20, θ는 θ0로 고정). + +### 산화마그네슘(MgO) + +| 출처 | 모델 | 주요 파라미터 | +| --- | --- | --- | +| Jackson98 | BM3 + Mie-Grüneisen-Debye | K0=162.5, K0'=4.13; θ0=673, γ0=1.41, q=1.3, n=2 | +| Dewaele00 | BM3 + Mie-Grüneisen-Debye | K0=161, K0'=3.94; θ0=800, γ0=1.45, q=0.8, n=2 | +| Aizawa06 | BM3 + Mie-Grüneisen-Debye | K0=160, K0'=4.15; θ0=773, γ0=1.41, q=0.7, n=2 | +| Tange09 Vinet | Vinet + Tange 열항 | K0=160.63, K0'=4.367; θ0=761, γ0=1.442, a=0.138, b=5.4 | +| Tange09 BM | BM3 + Tange 열항 | K0=160.64, K0'=4.221; θ0=761, γ0=1.431, a=0.29, b=3.5 | + +Tange 열항은 γ의 부피 의존성을 $\gamma=\gamma_0\left[1+a\left((V/V_0)^{b}-1\right)\right]$로 두고, Debye 내부 에너지를 θ/T의 다항식으로 근사합니다. + +### 염화나트륨 NaCl(B2 구조) + +| 출처 | 모델 | 주요 파라미터 | +| --- | --- | --- | +| Sata02(Pt 기준) | Decker/Sata형 닫힌 형식 | Pr=31.14, Kr=143.5, V0=27.17 ų | +| Sata02(MgO 기준) | Decker/Sata형 닫힌 형식 | Pr=32.15, Kr=141.0, V0=27.17 ų | +| Ueda08 | Vinet + 선형 열항 | K0=28.45, K0'=5.16; 열항 0.00468(T−300) | +| Sakai11 BM | BM3(등온) | K0=47.00, K0'=4.10, V0=37.73 ų | +| Sakai11 Vinet | Vinet(등온) | K0=40.40, K0'=5.04, V0=37.73 ų | + +Sata형: $P = P_r (V/V_0)^{-2/3}\exp\!\left[-(3K_r/P_r-2)\left((V/V_0)^{1/3}-1\right)\right]$. + +### 염화나트륨 NaCl(B1 구조) + +| 출처 | 모델 | 주요 파라미터 | +| --- | --- | --- | +| Brown99 | P-V-T 표의 스플라인 보간 | T=300–1200 K | +| Matsui12 | BM4 + Mie-Grüneisen-Debye | K0=23.7, K0'=5.14, K0''=−0.392; θ0=279, γ0=1.56, q=0.96, n=2 | +| Skelton84 | P-V-T 표의 스플라인 보간(선형 변형률 1−a/a0) | T=0–298 K | + +### 강옥 Al2O3 + +| 출처 | 모델 | 주요 파라미터 | +| --- | --- | --- | +| Dubrovinsky98 | BM3(K0, V0을 온도 보정) | K0=258, K0'=4.88, ∂K/∂T=−0.020; 열팽창 a=2.6e−5, b=1.81e−9, c=−0.67 | + +BM3는 $K_T=258+(\partial K/\partial T)(T-300)$와, 열팽창으로 보정한 $V_0(T)=V_0\exp\!\left[a(T-T_0)+\tfrac{b}{2}(T^2-T_0^2)-c(1/T-1/T_0)\right]$를 사용하여 계산합니다. + +### 레늄(Re) + +| 출처 | 모델 | 주요 파라미터 | +| --- | --- | --- | +| Zha04 | P-V-T 표의 스플라인 보간 | x=1−V/V0=0–0.20, T=300–3000 K | +| Anz | Vinet(등온) | K0=352.6, K0'=4.56, V0=29.467 ų | +| Sakai | Vinet(등온) | K0=358, K0'=4.8, V0=29.47 ų | +| Dub | BM4(등온) | K0=342, K0'=6.15, K0''=−0.029, V0=29.46 ų | + +### 몰리브덴(Mo) + +| 출처 | 모델 | 주요 파라미터 | +| --- | --- | --- | +| Huang16 | BM3 + Mie-Grüneisen-Debye | K0=255, K0'=4.25; θ0=470, γ0=2.01, q=0.6, n=1, z=2 | +| Zhao00 | BM4 + 열팽창 보정(T-dependence) | K0=268, K0'=3.81, K0''=−0.0141, ∂K/∂T=−0.0213; 열팽창 A=1.31e−5, B=11.2e−9 | + +Zhao00은 $K_{T0}=K_0+(\partial K/\partial T)(T-T_0)$와 열팽창으로 보정한 $V_0(T)$를 사용하여 BM4를 계산합니다. + +### 납(Pb) + +| 출처 | 모델 | 주요 파라미터 | +| --- | --- | --- | +| Strassle14 | Vinet(K0, K0', a0을 온도로 보간) | B(T), B'(T), a0(T)를 실측 표에서 선형 보간(B/B'는 0–300 K, a0는 0–310 K) | + +## 관련 페이지 + +- 결정 등록과 목록 표시에 대해서는 [프로파일 정보](4-profile-parameter.md) 등의 관련 페이지를 참조하십시오. + + + +## 스플라인 보간에 사용하는 P–V–T 표 {#pvt-tables} + +[출처별 계산식](#per-source)에서 다룬 출처 중, 해석적인 수식이 없이 공표된 **P–V–T 수표를 스플라인 보간**하여 압력을 구하는 것들을 아래에 정리합니다. 이 수표들은 외부 해설 페이지([yseto.net](https://yseto.net/misc/misc-4/misc-4-1))에는 수록되어 있지 않으므로, 구현이 사용하는 원본 데이터를 그대로 게재합니다(출처: `EOS.cs` / `FormEOS.cs`). + +**보간 절차**: 먼저 온도별 열마다 압축비 \( x \)(대부분 \( x = 1 - V/V_0 \); Skelton만 선형 변형률 \( x = 1 - a/a_0 \)) 방향의 3차 스플라인을 작성하여 목표 \( x \)에서의 각 온도별 압력을 구합니다. 그다음 이를 온도 \( T \) 방향으로 다시 한 번 3차 스플라인 보간하여 목표 온도의 압력을 얻습니다(2단계 스플라인). 표 안의 빈칸은 원본 데이터에 값이 없어 보간에 사용되지 않음을 나타냅니다. 별도 표기가 없는 압력의 단위는 GPa입니다. + + +??? note "금(Au) — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -2.28 | -1.52 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.11 | 3.88 | 4.66 | 5.43 | 6.2 | 6.98 | 7.75 | + | -0.005 | -1.51 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.1 | 3.88 | 4.65 | 5.42 | 6.2 | 6.97 | 7.75 | 8.52 | + | 0 | -0.7 | 0.05 | 0.82 | 1.59 | 2.36 | 3.13 | 3.9 | 4.68 | 5.45 | 6.23 | 7 | 7.77 | 8.55 | 9.32 | + | 0.005 | 0.13 | 0.89 | 1.65 | 2.42 | 3.19 | 3.96 | 4.74 | 5.51 | 6.28 | 7.06 | 7.83 | 8.61 | 9.38 | 10.16 | + | 0.01 | 1 | 1.75 | 2.52 | 3.29 | 4.06 | 4.83 | 5.6 | 6.38 | 7.15 | 7.92 | 8.7 | 9.47 | 10.25 | 11.02 | + | 0.015 | 1.9 | 2.65 | 3.42 | 4.19 | 4.96 | 5.73 | 6.5 | 7.27 | 8.05 | 8.82 | 9.6 | 10.37 | 11.14 | 11.92 | + | 0.02 | 2.83 | 3.59 | 4.35 | 5.12 | 5.89 | 6.66 | 7.44 | 8.21 | 8.98 | 9.76 | 10.53 | 11.3 | 12.08 | 12.85 | + | 0.025 | 3.8 | 4.56 | 5.32 | 6.09 | 6.86 | 7.63 | 8.4 | 9.18 | 9.95 | 10.72 | 11.5 | 12.27 | 13.05 | 13.82 | + | 0.03 | 4.81 | 5.56 | 6.33 | 7.09 | 7.86 | 8.64 | 9.41 | 10.18 | 10.96 | 11.73 | 12.5 | 13.28 | 14.05 | 14.83 | + | 0.035 | 5.85 | 6.61 | 7.37 | 8.14 | 8.91 | 9.68 | 10.45 | 11.22 | 12 | 12.77 | 13.54 | 14.32 | 15.09 | 15.87 | + | 0.04 | 6.94 | 7.69 | 8.45 | 9.22 | 9.99 | 10.76 | 11.53 | 12.3 | 13.08 | 13.85 | 14.62 | 15.4 | 16.17 | 16.95 | + | 0.045 | 8.06 | 8.81 | 9.57 | 10.34 | 11.11 | 11.88 | 12.65 | 13.42 | 14.2 | 14.97 | 15.74 | 16.52 | 17.29 | 18.07 | + | 0.05 | 9.22 | 9.97 | 10.73 | 11.5 | 12.27 | 13.04 | 13.81 | 14.58 | 15.36 | 16.13 | 16.9 | 17.68 | 18.45 | 19.23 | + | 0.055 | 10.42 | 11.17 | 11.93 | 12.7 | 13.47 | 14.24 | 15.01 | 15.78 | 16.56 | 17.33 | 18.1 | 18.88 | 19.65 | 20.43 | + | 0.06 | 11.66 | 12.41 | 13.17 | 13.94 | 14.71 | 15.48 | 16.25 | 17.02 | 17.8 | 18.57 | 19.34 | 20.12 | 20.89 | 21.67 | + | 0.065 | 12.95 | 13.7 | 14.46 | 15.22 | 15.99 | 16.76 | 17.54 | 18.31 | 19.08 | 19.86 | 20.63 | 21.4 | 22.18 | 22.95 | + | 0.07 | 14.28 | 15.03 | 15.79 | 16.55 | 17.32 | 18.09 | 18.86 | 19.64 | 20.41 | 21.18 | 21.96 | 22.73 | 23.5 | 24.28 | + | 0.075 | 15.65 | 16.4 | 17.16 | 17.93 | 18.69 | 19.47 | 20.24 | 21.01 | 21.78 | 22.56 | 23.33 | 24.1 | 24.88 | 25.65 | + | 0.08 | 17.07 | 17.82 | 18.58 | 19.34 | 20.11 | 20.88 | 21.66 | 22.43 | 23.2 | 23.97 | 24.75 | 25.52 | 26.29 | 27.07 | + | 0.085 | 18.54 | 19.28 | 20.04 | 20.81 | 21.58 | 22.35 | 23.12 | 23.89 | 24.66 | 25.44 | 26.21 | 26.98 | 27.76 | 28.53 | + | 0.09 | 20.05 | 20.8 | 21.56 | 22.32 | 23.09 | 23.86 | 24.63 | 25.4 | 26.17 | 26.95 | 27.72 | 28.5 | 29.27 | 30.04 | + | 0.095 | 21.61 | 22.36 | 23.11 | 23.88 | 24.65 | 25.42 | 26.19 | 26.96 | 27.73 | 28.51 | 29.28 | 30.05 | 30.83 | 31.6 | + | 0.1 | 23.22 | 23.96 | 24.72 | 25.49 | 26.25 | 27.02 | 27.8 | 28.57 | 29.34 | 30.11 | 30.89 | 31.66 | 32.43 | 33.21 | + | 0.105 | 24.88 | 25.62 | 26.38 | 27.14 | 27.91 | 28.68 | 29.45 | 30.22 | 31 | 31.77 | 32.54 | 33.32 | 34.09 | 34.86 | + | 0.11 | 26.59 | 27.33 | 28.09 | 28.85 | 29.62 | 30.39 | 31.16 | 31.93 | 32.7 | 33.47 | 34.25 | 35.02 | 35.79 | 36.57 | + | 0.115 | 28.35 | 29.09 | 29.84 | 30.61 | 31.37 | 32.14 | 32.91 | 33.69 | 34.46 | 35.23 | 36 | 36.78 | 37.55 | 38.32 | + | 0.12 | 30.18 | 30.92 | 31.67 | 32.43 | 33.2 | 33.97 | 34.74 | 35.51 | 36.28 | 37.06 | 37.83 | 38.6 | 39.38 | 40.15 | + | 0.125 | 32.01 | 32.74 | 33.5 | 34.26 | 35.02 | 35.79 | 36.56 | 37.34 | 38.11 | 38.88 | 39.65 | 40.43 | 41.2 | 41.97 | + | 0.13 | 33.89 | 34.62 | 35.37 | 36.14 | 36.9 | 37.67 | 38.44 | 39.21 | 39.99 | 40.76 | 41.53 | 42.3 | 43.08 | 43.85 | + | 0.135 | 35.82 | 36.56 | 37.31 | 38.07 | 38.84 | 39.61 | 40.38 | 41.15 | 41.92 | 42.69 | 43.46 | 44.24 | 45.01 | 45.78 | + | 0.14 | 37.82 | 38.55 | 39.3 | 40.06 | 40.83 | 41.6 | 42.37 | 43.14 | 43.91 | 44.68 | 45.45 | 46.23 | 47 | 47.77 | + | 0.145 | 39.87 | 40.6 | 41.35 | 42.11 | 42.88 | 43.65 | 44.42 | 45.19 | 45.96 | 46.73 | 47.5 | 48.28 | 49.05 | 49.82 | + | 0.15 | 41.98 | 42.71 | 43.46 | 44.22 | 44.99 | 45.76 | 46.53 | 47.3 | 48.07 | 48.84 | 49.61 | 50.39 | 51.16 | 51.93 | + | 0.155 | 44.16 | 44.89 | 45.64 | 46.4 | 47.16 | 47.93 | 48.7 | 49.47 | 50.24 | 51.01 | 51.79 | 52.56 | 53.33 | 54.11 | + | 0.16 | 46.4 | 47.13 | 47.88 | 48.63 | 49.4 | 50.17 | 50.94 | 51.71 | 52.48 | 53.25 | 54.02 | 54.8 | 55.57 | 56.34 | + | 0.165 | 48.71 | 49.43 | 50.18 | 50.94 | 51.7 | 52.47 | 53.24 | 54.01 | 54.78 | 55.55 | 56.33 | 57.1 | 57.87 | 58.64 | + | 0.17 | 51.08 | 51.8 | 52.55 | 53.31 | 54.07 | 54.84 | 55.61 | 56.38 | 57.15 | 57.92 | 58.7 | 59.47 | 60.24 | 61.02 | + | 0.175 | 53.53 | 54.25 | 54.99 | 55.75 | 56.52 | 57.28 | 58.05 | 58.82 | 59.59 | 60.36 | 61.14 | 61.91 | 62.68 | 63.46 | + | 0.18 | 56.04 | 56.76 | 57.51 | 58.27 | 59.03 | 59.8 | 60.56 | 61.33 | 62.11 | 62.88 | 63.65 | 64.42 | 65.19 | 65.97 | + | 0.185 | 58.64 | 59.35 | 60.1 | 60.85 | 61.62 | 62.38 | 63.15 | 63.92 | 64.69 | 65.46 | 66.24 | 67.01 | 67.78 | 68.55 | + | 0.19 | 61.3 | 62.02 | 62.76 | 63.52 | 64.28 | 65.05 | 65.82 | 66.59 | 67.36 | 68.13 | 68.9 | 69.67 | 70.44 | 71.22 | + | 0.195 | 64.05 | 64.76 | 65.51 | 66.26 | 67.02 | 67.79 | 68.56 | 69.33 | 70.1 | 70.87 | 71.64 | 72.41 | 73.19 | 73.96 | + | 0.2 | 66.88 | 67.59 | 68.33 | 69.09 | 69.85 | 70.61 | 71.38 | 72.15 | 72.92 | 73.69 | 74.46 | 75.24 | 76.01 | 76.78 | + | 0.205 | 69.79 | 70.5 | 71.24 | 71.99 | 72.76 | 73.52 | 74.29 | 75.06 | 75.83 | 76.6 | 77.37 | 78.14 | 78.92 | 79.69 | + | 0.21 | 72.79 | 73.49 | 74.23 | 74.99 | 75.75 | 76.51 | 77.28 | 78.05 | 78.82 | 79.59 | 80.36 | 81.14 | 81.91 | 82.68 | + | 0.215 | 75.87 | 76.58 | 77.32 | 78.07 | 78.83 | 79.6 | 80.36 | 81.13 | 81.9 | 82.67 | 83.44 | 84.22 | 84.99 | 85.76 | + | 0.22 | 79.05 | 79.76 | 80.49 | 81.25 | 82.01 | 82.77 | 83.54 | 84.3 | 85.07 | 85.85 | 86.62 | 87.39 | 88.16 | 88.93 | + | 0.225 | 82.32 | 83.03 | 83.76 | 84.51 | 85.27 | 86.04 | 86.8 | 87.57 | 88.34 | 89.11 | 89.88 | 90.66 | 91.43 | 92.2 | + + +??? note "금(Au) — Tsuchiya (2003)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | + |---|---|---|---|---|---|---| + | 0 | 0 | 1.52 | 5.35 | 9.19 | 13.04 | 16.88 | + | 0.02 | 3.55 | 5.04 | 8.78 | 12.54 | 16.29 | 20.05 | + | 0.04 | 7.68 | 9.13 | 12.79 | 16.45 | 20.12 | 23.79 | + | 0.06 | 12.42 | 13.83 | 17.4 | 20.98 | 24.56 | 28.14 | + | 0.08 | 17.86 | 19.23 | 22.71 | 26.2 | 29.7 | 33.19 | + | 0.1 | 24.12 | 25.46 | 28.85 | 32.25 | 35.66 | 39.07 | + | 0.12 | 31.3 | 32.6 | 35.9 | 39.22 | 42.54 | 45.86 | + | 0.14 | 39.52 | 40.78 | 43.99 | 47.22 | 50.45 | 53.68 | + | 0.16 | 48.94 | 50.17 | 53.29 | 56.43 | 59.58 | 62.72 | + | 0.18 | 59.76 | 60.95 | 63.98 | 67.03 | 70.09 | 73.15 | + | 0.2 | 72.11 | 73.26 | 76.21 | 79.18 | 82.14 | 85.11 | + | 0.22 | 86.36 | 87.48 | 90.34 | 93.22 | 96.1 | 98.98 | + | 0.24 | 102.65 | 103.73 | 106.5 | 109.29 | 112.08 | 114.88 | + | 0.26 | 121.38 | 122.42 | 125.1 | 127.8 | 130.51 | 133.21 | + | 0.28 | 142.98 | 143.99 | 146.58 | 149.19 | 151.81 | 154.43 | + | 0.3 | 167.77 | 168.74 | 171.24 | 173.77 | 176.3 | 178.83 | + | 0.32 | 196.48 | 197.41 | 199.83 | 202.26 | 204.7 | 207.15 | + | 0.34 | 229.56 | 230.45 | 232.78 | 235.13 | 237.49 | 239.84 | + + +??? note "금(Au) — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.73 | 0 | 1.42 | 4.99 | 8.58 | 12.18 | | | + | 0.02 | 1.92 | 3.59 | 4.98 | 8.49 | 12.02 | 15.56 | | | + | 0.04 | 6.08 | 7.7 | 9.07 | 12.53 | 16 | 19.48 | 22.99 | | + | 0.06 | 10.83 | 12.41 | 13.76 | 17.16 | 20.59 | 24.02 | 27.47 | | + | 0.08 | 16.26 | 17.8 | 19.13 | 22.49 | 25.87 | 29.26 | 32.67 | 36.1 | + | 0.1 | 22.46 | 23.96 | 25.27 | 28.59 | 31.93 | 35.29 | 38.66 | 42.06 | + | 0.12 | 29.55 | 31.01 | 32.3 | 35.59 | 38.91 | 42.23 | 45.58 | 48.94 | + | 0.14 | 37.65 | 39.07 | 40.36 | 43.62 | 46.91 | 50.21 | 53.53 | 56.87 | + | 0.16 | 46.93 | 48.31 | 49.59 | 52.83 | 56.1 | 59.39 | 62.69 | 66.01 | + | 0.18 | 57.55 | 58.9 | 60.17 | 63.4 | 66.66 | 69.93 | 73.22 | 76.53 | + | 0.2 | 69.73 | 71.05 | 72.31 | 75.54 | 78.79 | 82.06 | 85.34 | 88.65 | + | 0.22 | 83.71 | 85.01 | 86.27 | 89.49 | 92.74 | 96.01 | 99.3 | 102.61 | + | 0.24 | 99.8 | 101.07 | 102.33 | 105.56 | 108.82 | 112.1 | 115.39 | 118.71 | + | 0.26 | 118.34 | 119.58 | 120.84 | 124.08 | 127.36 | 130.65 | 133.96 | 137.3 | + | 0.28 | 139.75 | 140.96 | 142.23 | 145.49 | 148.78 | 152.1 | 155.43 | 158.79 | + | 0.3 | 164.52 | 165.71 | 166.98 | 170.26 | 173.59 | 176.93 | 180.3 | 183.68 | + | 0.32 | 193.25 | 194.42 | 195.7 | 199.01 | 202.37 | 205.75 | 209.16 | 212.58 | + | 0.34 | 226.67 | 227.82 | 229.1 | 232.46 | 235.86 | 239.29 | 242.74 | 246.2 | + | 0.36 | 265.66 | 266.78 | 268.08 | 271.48 | 274.93 | 278.41 | 281.91 | 285.44 | + | 0.38 | 311.29 | 312.39 | 313.7 | 317.15 | 320.66 | 324.2 | 327.77 | 331.35 | + | 0.4 | 364.87 | 365.95 | 367.27 | 370.78 | 374.37 | 377.98 | 381.61 | 385.26 | + + +??? note "백금(Pt) — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -3.2 | -2.56 | -1.92 | -1.26 | -0.61 | 0.04 | 0.7 | 1.36 | 2.01 | 2.67 | 3.33 | 3.98 | 4.64 | 5.3 | + | -0.005 | -1.92 | -1.28 | -0.63 | 0.02 | 0.67 | 1.33 | 1.98 | 2.64 | 3.3 | 3.95 | 4.61 | 5.27 | 5.92 | 6.58 | + | 0 | -0.59 | 0.05 | 0.69 | 1.34 | 2 | 2.65 | 3.31 | 3.96 | 4.62 | 5.28 | 5.93 | 6.59 | 7.25 | 7.91 | + | 0.005 | 0.78 | 1.41 | 2.06 | 2.71 | 3.37 | 4.02 | 4.68 | 5.33 | 5.99 | 6.65 | 7.3 | 7.96 | 8.62 | 9.27 | + | 0.01 | 2.19 | 2.83 | 3.47 | 4.12 | 4.78 | 5.43 | 6.09 | 6.74 | 7.4 | 8.06 | 8.72 | 9.37 | 10.03 | 10.69 | + | 0.015 | 3.65 | 4.29 | 4.93 | 5.58 | 6.24 | 6.89 | 7.55 | 8.2 | 8.86 | 9.52 | 10.17 | 10.83 | 11.49 | 12.15 | + | 0.02 | 5.16 | 5.79 | 6.44 | 7.09 | 7.74 | 8.4 | 9.05 | 9.71 | 10.36 | 11.02 | 11.68 | 12.34 | 12.99 | 13.65 | + | 0.025 | 6.71 | 7.35 | 7.99 | 8.64 | 9.3 | 9.95 | 10.61 | 11.26 | 11.92 | 12.58 | 13.23 | 13.89 | 14.55 | 15.2 | + | 0.03 | 8.32 | 8.95 | 9.6 | 10.25 | 10.9 | 11.55 | 12.21 | 12.87 | 13.52 | 14.18 | 14.84 | 15.49 | 16.15 | 16.81 | + | 0.035 | 9.97 | 10.61 | 11.25 | 11.9 | 12.56 | 13.21 | 13.87 | 14.52 | 15.18 | 15.83 | 16.49 | 17.15 | 17.81 | 18.46 | + | 0.04 | 11.68 | 12.32 | 12.96 | 13.61 | 14.26 | 14.92 | 15.57 | 16.23 | 16.89 | 17.54 | 18.2 | 18.86 | 19.51 | 20.17 | + | 0.045 | 13.45 | 14.08 | 14.73 | 15.38 | 16.03 | 16.68 | 17.34 | 17.99 | 18.65 | 19.31 | 19.96 | 20.62 | 21.28 | 21.93 | + | 0.05 | 15.27 | 15.9 | 16.55 | 17.2 | 17.85 | 18.5 | 19.16 | 19.81 | 20.47 | 21.13 | 21.78 | 22.44 | 23.1 | 23.75 | + | 0.055 | 17.15 | 17.78 | 18.43 | 19.07 | 19.73 | 20.38 | 21.04 | 21.69 | 22.35 | 23 | 23.66 | 24.32 | 24.98 | 25.63 | + | 0.06 | 19.09 | 19.72 | 20.36 | 21.01 | 21.67 | 22.32 | 22.97 | 23.63 | 24.29 | 24.94 | 25.6 | 26.26 | 26.91 | 27.57 | + | 0.065 | 21.09 | 21.72 | 22.37 | 23.01 | 23.67 | 24.32 | 24.98 | 25.63 | 26.29 | 26.94 | 27.6 | 28.26 | 28.91 | 29.57 | + | 0.07 | 23.16 | 23.79 | 24.43 | 25.08 | 25.73 | 26.39 | 27.04 | 27.7 | 28.35 | 29.01 | 29.67 | 30.32 | 30.98 | 31.64 | + | 0.075 | 25.29 | 25.92 | 26.56 | 27.21 | 27.86 | 28.52 | 29.17 | 29.83 | 30.48 | 31.14 | 31.8 | 32.45 | 33.11 | 33.77 | + | 0.08 | 27.49 | 28.12 | 28.76 | 29.41 | 30.06 | 30.72 | 31.37 | 32.03 | 32.68 | 33.34 | 34 | 34.65 | 35.31 | 35.97 | + | 0.085 | 29.77 | 30.39 | 31.03 | 31.68 | 32.33 | 32.99 | 33.64 | 34.3 | 34.95 | 35.61 | 36.27 | 36.92 | 37.58 | 38.24 | + | 0.09 | 32.11 | 32.74 | 33.38 | 34.03 | 34.68 | 35.33 | 35.98 | 36.64 | 37.3 | 37.95 | 38.61 | 39.27 | 39.92 | 40.58 | + | 0.095 | 34.53 | 35.16 | 35.8 | 36.44 | 37.1 | 37.75 | 38.4 | 39.06 | 39.71 | 40.37 | 41.03 | 41.68 | 42.34 | 43 | + | 0.1 | 37.03 | 37.65 | 38.29 | 38.94 | 39.59 | 40.25 | 40.9 | 41.55 | 42.21 | 42.87 | 43.52 | 44.18 | 44.84 | 45.49 | + | 0.105 | 39.61 | 40.23 | 40.87 | 41.52 | 42.17 | 42.82 | 43.48 | 44.13 | 44.79 | 45.44 | 46.1 | 46.76 | 47.41 | 48.07 | + | 0.11 | 42.27 | 42.89 | 43.53 | 44.18 | 44.83 | 45.48 | 46.14 | 46.79 | 47.45 | 48.1 | 48.76 | 49.42 | 50.07 | 50.73 | + | 0.115 | 45.02 | 45.64 | 46.28 | 46.93 | 47.58 | 48.23 | 48.88 | 49.54 | 50.19 | 50.85 | 51.51 | 52.16 | 52.82 | 53.48 | + | 0.12 | 47.85 | 48.48 | 49.11 | 49.76 | 50.41 | 51.06 | 51.72 | 52.37 | 53.03 | 53.68 | 54.34 | 55 | 55.65 | 56.31 | + | 0.125 | 50.78 | 51.4 | 52.04 | 52.69 | 53.34 | 53.99 | 54.64 | 55.3 | 55.95 | 56.61 | 57.27 | 57.92 | 58.58 | 59.24 | + | 0.13 | 53.81 | 54.43 | 55.07 | 55.71 | 56.36 | 57.01 | 57.67 | 58.32 | 58.98 | 59.63 | 60.29 | 60.95 | 61.6 | 62.26 | + | 0.135 | 56.93 | 57.55 | 58.19 | 58.83 | 59.48 | 60.13 | 60.79 | 61.44 | 62.1 | 62.75 | 63.41 | 64.07 | 64.72 | 65.38 | + | 0.14 | 60.16 | 60.77 | 61.41 | 62.06 | 62.71 | 63.36 | 64.01 | 64.67 | 65.32 | 65.98 | 66.63 | 67.29 | 67.95 | 68.6 | + | 0.145 | 63.49 | 64.1 | 64.74 | 65.39 | 66.04 | 66.69 | 67.34 | 68 | 68.65 | 69.31 | 69.96 | 70.62 | 71.28 | 71.93 | + | 0.15 | 66.93 | 67.54 | 68.18 | 68.83 | 69.47 | 70.13 | 70.78 | 71.43 | 72.09 | 72.74 | 73.4 | 74.06 | 74.71 | 75.37 | + | 0.155 | 70.48 | 71.1 | 71.73 | 72.38 | 73.03 | 73.68 | 74.33 | 74.99 | 75.64 | 76.3 | 76.95 | 77.61 | 78.27 | 78.92 | + | 0.16 | 74.16 | 74.77 | 75.4 | 76.05 | 76.7 | 77.35 | 78 | 78.66 | 79.31 | 79.97 | 80.62 | 81.28 | 81.94 | 82.59 | + | 0.165 | 77.95 | 78.56 | 79.2 | 79.84 | 80.49 | 81.14 | 81.79 | 82.45 | 83.1 | 83.76 | 84.41 | 85.07 | 85.73 | 86.38 | + | 0.17 | 81.87 | 82.48 | 83.12 | 83.76 | 84.41 | 85.06 | 85.71 | 86.37 | 87.02 | 87.68 | 88.33 | 88.99 | 89.65 | 90.3 | + | 0.175 | 85.93 | 86.54 | 87.17 | 87.81 | 88.46 | 89.11 | 89.76 | 90.42 | 91.07 | 91.73 | 92.38 | 93.04 | 93.7 | 94.35 | + | 0.18 | 90.11 | 90.72 | 91.36 | 92 | 92.65 | 93.3 | 93.95 | 94.6 | 95.26 | 95.91 | 96.57 | 97.23 | 97.88 | 98.54 | + + +??? note "백금(Pt) — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.76 | 0 | 1.52 | 5.37 | 9.25 | 13.15 | 17.09 | 21.06 | + | 0.02 | 4.18 | 5.89 | 7.38 | 11.16 | 14.97 | 18.81 | 22.67 | 26.57 | + | 0.04 | 10.9 | 12.55 | 14.02 | 17.74 | 21.49 | 25.27 | 29.07 | 32.92 | + | 0.06 | 18.48 | 20.09 | 21.53 | 25.2 | 28.91 | 32.63 | 36.39 | 40.18 | + | 0.08 | 27.06 | 28.62 | 30.04 | 33.67 | 37.33 | 41.02 | 44.73 | 48.48 | + | 0.1 | 36.76 | 38.28 | 39.68 | 43.28 | 46.9 | 50.56 | 54.24 | 57.96 | + | 0.12 | 47.73 | 49.21 | 50.61 | 54.18 | 57.78 | 61.4 | 65.06 | 68.76 | + | 0.14 | 60.16 | 61.61 | 63 | 66.54 | 70.13 | 73.74 | 77.38 | 81.06 | + | 0.16 | 74.26 | 75.68 | 77.06 | 80.59 | 84.17 | 87.77 | 91.41 | 95.08 | + | 0.18 | 90.28 | 91.66 | 93.04 | 96.57 | 100.14 | 103.74 | 107.38 | 111.05 | + | 0.2 | 108.48 | 109.85 | 111.22 | 114.75 | 118.33 | 121.94 | 125.58 | 129.26 | + | 0.22 | 129.22 | 130.56 | 131.93 | 135.48 | 139.07 | 142.7 | 146.35 | 150.05 | + | 0.24 | 152.88 | 154.2 | 155.57 | 159.14 | 162.75 | 166.4 | 170.08 | 173.8 | + | 0.26 | 179.94 | 181.23 | 182.61 | 186.2 | 189.84 | 193.52 | 197.24 | 200.98 | + | 0.28 | 210.93 | 212.2 | 213.59 | 217.21 | 220.9 | 224.61 | 228.37 | 232.15 | + | 0.3 | 246.53 | 247.77 | 249.17 | 252.83 | 256.56 | 260.33 | 264.13 | 267.97 | + | 0.32 | 287.51 | 288.74 | 290.14 | 293.85 | 297.64 | 301.46 | 305.32 | 309.21 | + | 0.34 | 334.83 | 336.03 | 337.45 | 341.21 | 345.06 | 348.95 | 352.87 | 356.83 | + | 0.36 | 389.62 | 390.8 | 392.23 | 396.06 | 399.98 | 403.94 | 407.94 | 411.97 | + | 0.38 | 453.28 | 454.44 | 455.89 | 459.79 | 463.78 | 467.83 | 471.9 | 476.02 | + | 0.4 | 527.51 | 528.64 | 530.11 | 534.08 | 538.17 | 542.3 | 546.47 | 550.69 | + + +??? note "NaCl (B1) — Brown (1999)" + + | x = 1−V/V₀ | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | + |---|---|---|---|---|---|---|---|---|---|---| + | 0.3197 | 23.68 | 23.91 | 24.15 | 24.4 | 24.64 | 24.89 | 25.14 | 25.39 | 25.64 | 25.9 | + | 0.3147 | 22.88 | 23.11 | 23.36 | 23.6 | 23.85 | 24.1 | 24.35 | 24.6 | 24.85 | 25.11 | + | 0.31 | 22.1 | 22.34 | 22.58 | 22.83 | 23.08 | 23.33 | 23.58 | 23.83 | 24.09 | 24.34 | + | 0.305 | 21.35 | 21.59 | 21.83 | 22.08 | 22.33 | 22.58 | 22.83 | 23.08 | 23.34 | 23.59 | + | 0.3002 | 20.62 | 20.85 | 21.1 | 21.35 | 21.6 | 21.85 | 22.1 | 22.36 | 22.61 | 22.87 | + | 0.2952 | 19.9 | 20.14 | 20.39 | 20.64 | 20.89 | 21.14 | 21.39 | 21.65 | 21.9 | 22.16 | + | 0.2903 | 19.21 | 19.45 | 19.69 | 19.94 | 20.2 | 20.45 | 20.7 | 20.96 | 21.22 | 21.47 | + | 0.2855 | 18.53 | 18.77 | 19.02 | 19.27 | 19.52 | 19.78 | 20.03 | 20.29 | 20.55 | 20.8 | + | 0.2805 | 17.87 | 18.12 | 18.37 | 18.62 | 18.87 | 19.13 | 19.38 | 19.64 | 19.9 | 20.16 | + | 0.2755 | 17.24 | 17.48 | 17.73 | 17.98 | 18.24 | 18.49 | 18.75 | 19.01 | 19.27 | 19.53 | + | 0.2708 | 16.62 | 16.86 | 17.11 | 17.36 | 17.62 | 17.88 | 18.14 | 18.39 | 18.65 | 18.91 | + | 0.2658 | 16.01 | 16.26 | 16.51 | 16.76 | 17.02 | 17.28 | 17.54 | 17.8 | 18.06 | 18.32 | + | 0.261 | 15.43 | 15.67 | 15.93 | 16.18 | 16.44 | 16.7 | 16.96 | 17.22 | 17.48 | 17.74 | + | 0.2561 | 14.86 | 15.11 | 15.36 | 15.62 | 15.87 | 16.13 | 16.39 | 16.66 | 16.92 | 17.18 | + | 0.2511 | 14.31 | 14.55 | 14.81 | 15.07 | 15.33 | 15.59 | 15.85 | 16.11 | 16.37 | 16.63 | + | 0.2463 | 13.77 | 14.02 | 14.27 | 14.53 | 14.79 | 15.05 | 15.32 | 15.58 | 15.84 | 16.1 | + | 0.2413 | 13.25 | 13.5 | 13.75 | 14.01 | 14.27 | 14.54 | 14.8 | 15.06 | 15.33 | 15.59 | + | 0.2364 | 12.74 | 12.99 | 13.25 | 13.51 | 13.77 | 14.03 | 14.3 | 14.56 | 14.83 | 15.09 | + | 0.2316 | 12.25 | 12.5 | 12.76 | 13.02 | 13.28 | 13.55 | 13.81 | 14.08 | 14.34 | 14.61 | + | 0.2266 | 11.78 | 12.03 | 12.29 | 12.55 | 12.81 | 13.07 | 13.34 | 13.61 | 13.87 | 14.14 | + | 0.2219 | 11.31 | 11.56 | 11.82 | 12.09 | 12.35 | 12.62 | 12.88 | 13.15 | 13.42 | 13.68 | + | 0.2169 | 10.86 | 11.12 | 11.38 | 11.64 | 11.9 | 12.17 | 12.44 | 12.71 | 12.97 | 13.24 | + | 0.2119 | 10.43 | 10.68 | 10.94 | 11.21 | 11.47 | 11.74 | 12.01 | 12.27 | 12.54 | 12.81 | + | 0.2071 | 10 | 10.26 | 10.52 | 10.78 | 11.05 | 11.32 | 11.59 | 11.86 | 12.13 | 12.4 | + | 0.2022 | 9.59 | 9.85 | 10.11 | 10.38 | 10.64 | 10.91 | 11.18 | 11.45 | 11.72 | 11.99 | + | 0.1972 | 9.19 | 9.45 | 9.71 | 9.98 | 10.25 | 10.52 | 10.79 | 11.06 | 11.33 | 11.6 | + | 0.1924 | 8.81 | 9.06 | 9.33 | 9.6 | 9.86 | 10.13 | 10.41 | 10.68 | 10.95 | 11.22 | + | 0.1874 | 8.43 | 8.69 | 8.95 | 9.22 | 9.49 | 9.76 | 10.03 | 10.31 | 10.58 | 10.85 | + | 0.1827 | 8.06 | 8.32 | 8.59 | 8.86 | 9.13 | 9.4 | 9.67 | 9.95 | 10.22 | 10.49 | + | 0.1777 | 7.71 | 7.97 | 8.24 | 8.51 | 8.78 | 9.05 | 9.33 | 9.6 | 9.87 | 10.15 | + | 0.1727 | 7.37 | 7.63 | 7.9 | 8.17 | 8.44 | 8.71 | 8.99 | 9.26 | 9.54 | 9.81 | + | 0.168 | 7.03 | 7.3 | 7.56 | 7.84 | 8.11 | 8.38 | 8.66 | 8.93 | 9.21 | 9.48 | + | 0.163 | 6.71 | 6.97 | 7.24 | 7.51 | 7.79 | 8.06 | 8.34 | 8.61 | 8.89 | 9.17 | + | 0.1582 | 6.39 | 6.66 | 6.93 | 7.2 | 7.48 | 7.75 | 8.03 | 8.31 | 8.58 | 8.86 | + | 0.1532 | 6.09 | 6.35 | 6.63 | 6.9 | 7.17 | 7.45 | 7.73 | 8.01 | 8.28 | 8.56 | + | 0.1483 | 5.79 | 6.06 | 6.33 | 6.61 | 6.88 | 7.16 | 7.44 | 7.72 | 7.99 | 8.27 | + | 0.1435 | 5.5 | 5.77 | 6.04 | 6.32 | 6.6 | 6.88 | 7.15 | 7.43 | 7.71 | 7.99 | + | 0.1336 | 4.95 | 5.22 | 5.5 | 5.78 | 6.06 | 6.33 | 6.62 | 6.9 | 7.18 | 7.46 | + | 0.1238 | 4.44 | 4.71 | 4.99 | 5.26 | 5.55 | 5.83 | 6.11 | 6.39 | 6.67 | 6.96 | + | 0.1141 | 3.95 | 4.22 | 4.5 | 4.78 | 5.07 | 5.35 | 5.63 | 5.92 | 6.2 | 6.49 | + | 0.1043 | 3.49 | 3.77 | 4.05 | 4.33 | 4.62 | 4.9 | 5.19 | 5.47 | 5.76 | 6.04 | + | 0.0944 | 3.07 | 3.34 | 3.62 | 3.91 | 4.19 | 4.48 | 4.77 | 5.05 | 5.34 | 5.63 | + | 0.0846 | 2.66 | 2.94 | 3.22 | 3.51 | 3.8 | 4.08 | 4.37 | 4.66 | 4.95 | 5.24 | + | 0.0749 | 2.28 | 2.56 | 2.85 | 3.13 | 3.42 | 3.71 | 4 | 4.29 | 4.58 | 4.87 | + | 0.0652 | 1.92 | 2.2 | 2.49 | 2.78 | 3.07 | 3.36 | 3.65 | 3.94 | 4.23 | 4.52 | + | 0.0554 | 1.58 | 1.86 | 2.15 | 2.44 | 2.73 | 3.02 | 3.31 | 3.6 | 3.89 | 4.19 | + | 0.0407 | 1.1 | 1.39 | 1.68 | 1.97 | 2.26 | 2.55 | 2.84 | 3.13 | 3.43 | 3.72 | + | 0.026 | 0.67 | 0.95 | 1.24 | 1.53 | 1.82 | 2.12 | 2.41 | 2.7 | 3 | 3.29 | + | 0.0113 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | 2.6 | 2.9 | + | 0.0015 | 0.03 | 0.32 | 0.6 | 0.89 | 1.19 | 1.48 | 1.77 | 2.06 | 2.36 | 2.65 | + | 0 | 0 | | | | | | | | | | + | -0.0035 | -0.09 | 0.2 | 0.49 | 0.78 | 1.07 | 1.36 | 1.65 | 1.95 | 2.24 | 2.53 | + | -0.0132 | | -0.02 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | + | -0.0229 | | | 0.06 | 0.35 | 0.64 | 0.93 | 1.22 | 1.51 | 1.8 | 2.09 | + | -0.0329 | | | -0.13 | 0.15 | 0.44 | 0.73 | 1.02 | 1.31 | 1.6 | 1.89 | + | -0.0426 | | | | -0.03 | 0.25 | 0.54 | 0.83 | 1.11 | 1.4 | 1.69 | + | -0.0524 | | | | | 0.08 | 0.36 | 0.65 | 0.93 | 1.22 | 1.5 | + | -0.0671 | | | | | -0.16 | 0.12 | 0.4 | 0.68 | 0.96 | 1.25 | + | -0.0818 | | | | | | -0.1 | 0.17 | 0.45 | 0.73 | 1.01 | + | -0.1013 | | | | | | | -0.09 | 0.18 | 0.46 | 0.73 | + | -0.121 | | | | | | | | -0.05 | 0.22 | 0.48 | + | -0.1405 | | | | | | | | | 0.01 | 0.27 | + | -0.1602 | | | | | | | | | -0.18 | 0.08 | + | -0.1699 | | | | | | | | | | -0.01 | + + +??? note "NaCl (B1) — Skelton et al. (1984)" + + | x = 1−a/a₀ | 0 K | 40 K | 60 K | 80 K | 100 K | 120 K | 140 K | 160 K | 200 K | 250 K | 298 K | + |---|---|---|---|---|---|---|---|---|---|---|---| + | 0 | | | | | | | | | | | 0 | + | 0.002 | | | | | | | | | | 0.009 | 0.144 | + | 0.004 | | | | | | | | | 0.022 | 0.16 | 0.294 | + | 0.006 | | | | | | | 0.023 | 0.072 | 0.175 | 0.313 | 0.447 | + | 0.008 | 0.012 | 0.016 | 0.032 | 0.06 | 0.096 | 0.137 | 0.183 | 0.231 | 0.334 | 0.472 | 0.606 | + | 0.01 | 0.178 | 0.183 | 0.198 | 0.225 | 0.262 | 0.302 | 0.348 | 0.396 | 0.499 | 0.636 | 0.77 | + | 0.012 | 0.349 | 0.353 | 0.368 | 0.395 | 0.431 | 0.471 | 0.516 | 0.564 | 0.667 | 0.804 | 0.938 | + | 0.016 | 0.707 | 0.71 | 0.725 | 0.751 | 0.786 | 0.825 | 0.871 | 0.918 | 1.02 | 1.157 | 1.291 | + | 0.02 | 1.087 | 1.091 | 1.104 | 1.13 | 1.164 | 1.203 | 1.248 | 1.295 | 1.397 | 1.533 | 1.667 | + | 0.024 | 1.49 | 1.493 | 1.506 | 1.531 | 1.565 | 1.603 | 1.647 | 1.695 | 1.796 | 1.931 | 2.065 | + | 0.028 | 1.919 | 1.921 | 1.933 | 1.957 | 1.99 | 2.028 | 2.072 | 2.119 | 2.219 | 2.355 | 2.488 | + | 0.032 | 2.373 | 2.375 | 2.386 | 2.409 | 2.442 | 2.479 | 2.522 | 2.569 | 2.669 | 2.804 | 2.937 | + | 0.036 | 2.854 | 2.855 | 2.866 | 2.889 | 2.92 | 2.957 | 3 | 3.046 | 3.145 | 3.28 | 3.413 | + | 0.04 | 3.364 | 3.365 | 3.376 | 3.397 | 3.427 | 3.464 | 3.506 | 3.552 | 3.651 | 3.785 | 3.918 | + | 0.044 | 3.904 | 3.905 | 3.915 | 3.935 | 3.965 | 4.001 | 4.043 | 4.088 | 4.187 | 4.321 | 4.453 | + | 0.048 | 4.476 | 4.477 | 4.486 | 4.506 | 4.535 | 4.57 | 4.612 | 4.657 | 4.755 | 4.888 | 5.02 | + | 0.052 | 5.081 | 5.082 | 5.09 | 5.109 | 5.138 | 5.172 | 5.214 | 5.258 | 5.355 | 5.488 | 5.62 | + | 0.056 | 5.721 | 5.722 | 5.73 | 5.748 | 5.776 | 5.81 | 5.85 | 5.895 | 5.991 | 6.124 | 6.255 | + | 0.06 | 6.4 | 6.399 | 6.407 | 6.424 | 6.451 | 6.485 | 6.525 | 6.569 | 6.665 | 6.797 | 6.928 | + | 0.064 | 7.117 | 7.117 | 7.124 | 7.14 | 7.166 | 7.199 | 7.239 | 7.282 | 7.378 | 7.509 | 7.64 | + | 0.068 | 7.875 | 7.875 | 7.881 | 7.897 | 7.923 | 7.955 | 7.994 | 8.037 | 8.132 | 8.263 | 8.393 | + | 0.072 | 8.677 | 8.676 | 8.682 | 8.697 | 8.722 | 8.753 | 8.792 | 8.835 | 8.929 | 9.059 | 9.189 | + | 0.076 | 9.524 | 9.523 | 9.528 | 9.543 | 9.567 | 9.598 | 9.636 | 9.678 | 9.771 | 9.901 | 10.031 | + | 0.08 | 10.419 | 10.418 | 10.423 | 10.437 | 10.46 | 10.49 | 10.528 | 10.57 | 10.662 | 10.792 | 10.921 | + | 0.084 | 11.365 | 11.363 | 11.368 | 11.381 | 11.403 | 11.433 | 11.47 | 11.511 | 11.603 | 11.732 | 11.861 | + | 0.088 | 12.364 | 12.362 | 12.366 | 12.379 | 12.4 | 12.43 | 12.466 | 12.507 | 12.598 | 12.726 | 12.855 | + | 0.092 | 13.421 | 13.418 | 13.422 | 13.434 | 13.455 | 13.483 | 13.52 | 13.56 | 13.65 | 13.778 | 13.906 | + | 0.096 | 14.535 | 14.533 | 14.536 | 14.547 | 14.567 | 14.595 | 14.631 | 14.671 | 14.76 | 14.887 | 15.015 | + | 0.1 | 15.713 | 15.71 | 15.713 | 15.723 | 15.742 | 15.77 | 15.805 | 15.844 | 15.933 | 16.06 | 16.187 | + | 0.104 | 16.956 | 16.953 | 16.956 | 16.965 | 16.984 | 17.011 | 17.045 | 17.084 | 17.173 | 17.298 | 17.425 | + | 0.108 | 18.268 | 18.264 | 18.266 | 18.275 | 18.293 | 18.32 | 18.354 | 18.392 | 18.48 | 18.604 | 18.731 | + | 0.112 | 19.653 | 19.65 | 19.651 | 19.66 | 19.677 | 19.703 | 19.736 | 19.774 | 19.861 | 19.985 | 20.111 | + | 0.116 | 21.115 | 21.111 | 21.112 | 21.12 | 21.136 | 21.162 | 21.195 | 21.232 | 21.318 | 21.441 | 21.567 | + | 0.12 | 22.658 | 22.654 | 22.655 | 22.662 | 22.678 | 22.703 | 22.735 | 22.772 | 22.857 | 22.98 | 23.105 | + | 0.124 | 24.286 | 24.281 | 24.282 | 24.289 | 24.304 | 24.328 | 24.36 | 24.396 | 24.48 | 24.602 | 24.727 | + | 0.126 | 25.134 | 25.129 | 25.13 | 25.136 | 25.15 | 25.174 | 25.206 | 25.242 | 25.326 | 25.448 | 25.572 | + | 0.128 | 26.003 | 25.999 | 25.999 | 26.005 | 26.019 | 26.043 | 26.074 | 26.11 | 26.194 | 26.315 | 26.439 | + | 0.13 | 26.898 | 26.893 | 26.894 | 26.899 | 26.913 | 26.936 | 26.968 | 27.003 | 27.086 | 27.207 | 27.331 | + | 0.132 | 27.816 | 27.811 | 27.811 | 27.816 | 27.83 | 27.853 | 27.884 | 27.919 | 28.002 | 28.122 | 28.246 | + | 0.134 | 28.76 | 28.755 | 28.755 | 28.759 | 28.773 | 28.796 | 28.826 | 28.861 | 28.944 | 29.064 | 29.187 | + | 0.136 | 29.729 | 29.723 | 29.723 | 29.728 | 29.741 | 29.763 | 29.793 | 29.828 | 29.91 | 30.03 | 30.153 | + | 0.138 | 30.723 | 30.718 | 30.718 | 30.722 | 30.735 | 30.757 | 30.787 | 30.821 | 30.903 | 31.022 | 31.145 | + + +??? note "레늄(Re) — Zha et al. (2004)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---| + | 0 | 0 | 1.31 | 4.81 | 8.54 | 12.42 | 16.34 | 20.26 | + | 0.01 | 3.7 | 5.02 | 8.53 | 12.25 | 16.09 | 19.98 | 23.86 | + | 0.02 | 7.61 | 8.94 | 12.46 | 16.16 | 19.97 | 23.82 | 27.67 | + | 0.03 | 11.74 | 13.07 | 16.6 | 20.29 | 24.07 | 27.88 | 31.69 | + | 0.04 | 16.11 | 17.45 | 20.98 | 24.64 | 28.39 | 32.16 | 35.93 | + | 0.05 | 20.73 | 22.07 | 25.61 | 29.24 | 32.96 | 36.68 | 40.41 | + | 0.06 | 25.61 | 26.95 | 30.49 | 34.1 | 37.78 | 41.46 | 45.14 | + | 0.07 | 30.77 | 32.11 | 35.65 | 39.23 | 42.87 | 46.5 | 50.14 | + | 0.08 | 36.23 | 37.57 | 41.11 | 44.64 | 48.24 | 51.83 | 55.42 | + | 0.09 | 42 | 43.35 | 46.87 | 50.37 | 53.93 | 57.47 | 61 | + | 0.1 | 48.11 | 49.46 | 52.96 | 56.42 | 59.93 | 63.42 | 66.91 | + | 0.11 | 54.58 | 55.92 | 59.41 | 62.82 | 66.28 | 69.72 | 73.15 | + | 0.12 | 61.43 | 62.76 | 66.23 | 69.58 | 73 | 76.39 | 79.76 | + | 0.13 | 68.68 | 70 | 73.44 | 76.74 | 80.11 | 83.44 | 86.75 | + | 0.14 | 76.36 | 77.68 | 81.07 | 84.32 | 87.63 | 90.9 | 94.16 | + | 0.15 | 84.49 | 85.8 | 89.16 | 92.33 | 95.59 | 98.81 | 102 | + | 0.16 | 93.12 | 94.41 | 97.72 | 100.82 | 104.02 | 107.18 | 110.31 | + | 0.17 | 102.27 | 103.54 | 106.79 | 109.82 | 112.96 | 116.06 | 119.12 | + | 0.18 | 111.97 | 113.23 | 116.41 | 119.35 | 122.43 | 125.46 | 128.46 | + | 0.19 | 122.26 | 123.5 | 126.61 | 129.45 | 132.47 | 135.44 | 138.37 | + | 0.2 | 133.19 | 134.4 | 137.42 | 140.17 | 143.12 | 146.03 | 148.89 | + + +??? note "아르곤(Ar) — Ross et al. (1986)(273 K 등온; 몰 부피 → 압력)" + + | Vₘ [cm³/mol] | P [GPa] (273 K) | + |---|---| + | 19 | 1.6 | + | 18 | 2.1 | + | 17 | 2.8 | + | 16 | 3.8 | + | 15 | 5.3 | + | 14 | 7.5 | + | 13 | 10.7 | + | 12 | 15.5 | + | 11 | 22.9 | + | 10 | 34.7 | + | 9 | 54 | + | 8 | 86.8 | + | 7 | 145.3 | + | 6 | 256 | + | 5 | 484.1 | + | 4.5 | 689.2 | + + +??? note "납(Pb) — Strässle et al. (2014)(온도 의존 파라미터)" + + a₀(T), B(T), B′(T)를 온도 T에 대해 선형 보간한 뒤, Vinet 식으로 계산합니다. + + **체적탄성률 표** + + | T [K] | B [GPa] | B′ | + |---|---|---| + | 0 | 48.3298 | 5.4511 | + | 20 | 48.2387 | 5.4542 | + | 40 | 47.9462 | 5.4644 | + | 60 | 47.5019 | 5.4801 | + | 80 | 47 | 5.4979 | + | 100 | 46.4875 | 5.5165 | + | 120 | 45.9743 | 5.5353 | + | 140 | 45.4578 | 5.5545 | + | 160 | 44.9356 | 5.5742 | + | 180 | 44.4073 | 5.5945 | + | 200 | 43.8743 | 5.6152 | + | 220 | 43.3386 | 5.6364 | + | 240 | 42.8019 | 5.658 | + | 260 | 42.2659 | 5.6799 | + | 280 | 41.7317 | 5.7021 | + | 300 | 41.2 | 5.7245 | + + **상압 격자 상수 표** + + | T [K] | a₀ [Å] | + |---|---| + | 0 | 4.91366 | + | 5 | 4.9137 | + | 10 | 4.91378 | + | 15 | 4.91391 | + | 20 | 4.9141 | + | 25 | 4.91436 | + | 30 | 4.91469 | + | 35 | 4.91508 | + | 40 | 4.91552 | + | 45 | 4.91601 | + | 50 | 4.91654 | + | 55 | 4.9171 | + | 60 | 4.91768 | + | 65 | 4.91828 | + | 70 | 4.9189 | + | 75 | 4.91952 | + | 80 | 4.92014 | + | 85 | 4.92077 | + | 90 | 4.9214 | + | 95 | 4.92203 | + | 100 | 4.92267 | + | 105 | 4.9233 | + | 110 | 4.92394 | + | 115 | 4.92457 | + | 120 | 4.92521 | + | 125 | 4.92585 | + | 130 | 4.9265 | + | 135 | 4.92714 | + | 140 | 4.92779 | + | 145 | 4.92844 | + | 150 | 4.92909 | + | 155 | 4.92975 | + | 160 | 4.93041 | + | 165 | 4.93108 | + | 170 | 4.93174 | + | 175 | 4.93241 | + | 180 | 4.93308 | + | 185 | 4.93376 | + | 190 | 4.93444 | + | 195 | 4.93511 | + | 200 | 4.9358 | + | 205 | 4.93648 | + | 210 | 4.93717 | + | 215 | 4.93785 | + | 220 | 4.93854 | + | 225 | 4.93923 | + | 230 | 4.93993 | + | 235 | 4.94062 | + | 240 | 4.94131 | + | 245 | 4.94201 | + | 250 | 4.9427 | + | 255 | 4.9434 | + | 260 | 4.9441 | + | 265 | 4.9448 | + | 270 | 4.9455 | + | 275 | 4.94619 | + | 280 | 4.94689 | + | 285 | 4.9476 | + | 290 | 4.9483 | + | 295 | 4.949 | + | 300 | 4.9497 | + | 305 | 4.9504 | + | 310 | 4.9511 | + diff --git a/docs/src/ko/6-fitting-diffraction-peaks.md b/docs/src/ko/6-fitting-diffraction-peaks.md new file mode 100644 index 0000000..30614bd --- /dev/null +++ b/docs/src/ko/6-fitting-diffraction-peaks.md @@ -0,0 +1,133 @@ + +# 회절 피크 피팅 + +`Fitting diffraction peaks` 도구는 회절 프로파일의 피크를 적절한 함수로 피팅하고, 각 피크 위치 2θ로부터 d값을 구하며, 최소제곱법으로 격자 상수를 정밀화하는 일련의 작업을 수행합니다. 메인 창의 도구 모음에서 실행합니다. + +![피크 피팅 창 전체](../assets/cap-ko-auto/FormFitting.png) + +## 기본 작업 흐름 + +1. 결정 목록에서 대상 결정을 선택합니다(멀티 프로파일 모드에서는 작업할 프로파일도 함께 선택합니다). +2. 메인 창에서 마우스로 회절선을 드래그하여 측정 피크와 최대한 겹치도록 조절합니다. +3. 피팅하려는 회절선의 지수를 회절선 목록(체크 목록 상자)에서 선택합니다. +4. 최소제곱 계산이 가능해질 만큼 독립적인 지수가 충분히 선택되면, 화면 오른쪽 아래의 `Optimized cell constants`(최적화한 격자 상수) 패널에 가장 가능성 높은 격자 상수가 오차와 함께 표시됩니다. +5. `Apply to the crystal`(선택한 결정에 적용) 버튼을 누르면, 정밀화한 격자 상수가 메인 프로그램의 결정에 반영됩니다. + +!!! note "결정의 체크와 선택" + 결정 목록은 메인 창의 목록과 동일합니다. 피팅을 적용하려면 대상 결정이 "체크"되어 있고 동시에 "선택"되어 있어야 합니다. + +## 결정 목록 + +![결정 목록](../assets/cap-ko-auto/FormFitting.groupBox1.png) + +왼쪽 위의 결정 목록에는 메인 창과 동일한 결정이 나열됩니다. 여기서 체크하고 선택한 결정이 피팅 대상이 됩니다. 자세한 내용은 [결정 파라미터](3-crystal-parameter.md)를 참조하십시오. + +## 회절선 목록 + +![회절선 목록](../assets/cap-ko-auto/FormFitting.groupBox5.png) + +선택한 결정의 회절선이 여기에 나열됩니다. 각 행의 체크박스를 켜면 해당 회절선이 피팅 대상이 됩니다. 목록에는 다음과 같은 열이 포함됩니다. + +| 열 | 내용 | +| --- | --- | +| `Check` | 피팅 대상에 포함할지 여부 | +| `PeakColor` | 표시 색상 | +| `Crystal` | 결정 이름 | +| `HKL` | 반사 지수 | +| `Calc X` | 계산된 회절선 위치 | +| `Func` | 사용하는 피크 함수 | +| `X` | 피팅으로 구한 피크 위치 | +| `X Err` | 피크 위치의 오차 | +| `FWHM` | 반치전폭 | +| `Intensity` | 피크 강도 | +| `Weight` | 최소제곱 피팅에서의 가중치 | +| `R` | 피팅의 잔차 지표 | + +목록 아래의 버튼으로 결과를 내보낼 수 있습니다. + +- `Copy to clipborad`: 표를 클립보드에 복사합니다. Excel 등에 바로 붙여넣을 수 있습니다. +- `Save as CSV`: 표를 `.csv` 파일로 저장합니다. `Effective digit`으로 소수점 이하 자릿수를 설정합니다. +- `Clear peaks`: 피팅 결과를 지웁니다. + +## Fitting option(피팅 옵션) + +![피팅 옵션](../assets/cap-ko-auto/FormFitting.groupBox3.png) + +피크 프로파일을 피팅할 때 사용하는 세부 설정을 합니다. + +### Search Range / Initial FWHM + +![Search Range와 Initial FWHM](../assets/cap-ko-auto/FormFitting.groupBox3.groupBox2.png) + +- `Search Range`(검색 범위): 피팅을 수행할 범위를 설정합니다. 즉, 계산된 회절선 위치에서 ±Search Range 이내의 영역이 해당 피크의 피팅 대상이 됩니다. +- `Initial FWHM`(초기 FWHM): 프로파일 함수의 초기 반치전폭을 지정합니다. 최소제곱 수렴의 시작값으로 사용됩니다. + +`Apply to all`(전체에 적용)을 누르면 현재 설정을 모든 회절선에 한 번에 적용합니다. + +### Peak function(피크 함수) + +피팅에 사용할 피크 함수를 선택합니다. + +| 피크 함수 | 내용 | +| --- | --- | +| `Simple Search` | 함수 피팅을 수행하지 않고, 계산된 회절선 위치의 ±Search Range 이내에서 가장 강한 점을 피크 위치로 인식합니다. | +| `Symmetric Pseudo Voigt` | 좌우 대칭인 유사 보이트(pseudo-Voigt) 함수로 피팅합니다. | +| `Symmetric Pearson VII` | 좌우 대칭인 Pearson VII 함수로 피팅합니다. | +| `Split Pseudo Voigt` | 좌우 비대칭(분할형) 유사 보이트 함수로 피팅합니다. | +| `Split Pearson VII` | 좌우 비대칭(분할형) Pearson VII 함수로 피팅합니다. | + +!!! tip "권장 함수" + 특별한 이유가 없다면, 안정성이 뛰어난 `Symmetric Pseudo Voigt`를 권장합니다. + +유사 보이트 함수는 가우스 함수 \(G(x)\)와 로렌츠 함수 \(L(x)\)를 혼합 파라미터 \(\eta\)로 선형 결합한 것으로, 다음 식으로 주어집니다. + +$$ +\mathrm{pV}(x) = \eta\, L(x) + (1-\eta)\, G(x), \qquad 0 \le \eta \le 1 +$$ + +여기서 \(\eta\)는 로렌츠 성분의 비율입니다. Split 형태는 피크 위치의 좌우에서 FWHM 등의 파라미터를 독립적으로 취함으로써 비대칭 프로파일을 표현합니다. + +### Pattern Decomposition(패턴 분해) + +![패턴 분해](../assets/cap-ko-auto/FormFitting.groupBox3.flowLayoutPanelPatternDecomposition.png) + +선택된 2개 이상의 회절선의 Search Range가 겹칠 때, 패턴 분해(겹치는 피크의 동시 피팅)를 수행할지 여부를 선택합니다. + +- `in each crystal`(각 결정에 대해): 결정마다 독립적으로 패턴 분해를 수행합니다. +- `between crystals`(결정 간): 모든 결정에 걸쳐 패턴 분해를 수행합니다. + +## Optimized cell constants(최적화한 격자 상수) + +![최적화한 격자 상수 패널](../assets/cap-ko-auto/FormFitting.groupBox4.png) + +최소제곱 계산이 가능해질 만큼 독립적인 지수가 충분히 선택되면, 이 패널에는 가장 가능성 높은 격자 상수 \(a, b, c, \alpha, \beta, \gamma\)와 부피 \(V\)가 각각의 오차(`±`)와 함께 표시됩니다. + +!!! note "NA 표시에 대해" + 자유도가 부족한 경우—즉 자유도가 피팅한 피크 수와 같거나, 특정 격자 상수에 자유도가 없는 경우—오차 대신 `NA`가 표시됩니다. 충분한 수의 독립적인 반사를 선택하면 오차를 계산할 수 있습니다. + +- `Apply to the crystal`(선택한 결정에 적용): 정밀화한 격자 상수를 메인 프로그램의 선택한 결정에 반영합니다. +- `Copy to Clipboard`(클립보드에 복사): 최적화한 격자 상수를 클립보드에 복사합니다. +- `Reset take off angle`: 테이크오프 각도를 재설정합니다. + +## Remove fitted peaks(피팅된 피크 제거) + +피팅된 피크를 프로파일에서 빼고, 잔차 프로파일을 새 프로파일로 출력합니다. `New profile name`에 출력할 이름을 입력하고 `Remove fitted peaks`를 누르면 빼기가 수행됩니다. 배경이나 겹치는 피크의 분리를 확인할 때 유용합니다. + +## 관련 도구 (Send d-values) + +`Send d-values to CellFinder && AtomicPositionFinder`를 누르면, 피팅으로 얻은 d값을 도구 모음에서도 실행할 수 있는 다음 분석 도구로 전송합니다. + +### Cell Finder + +![Cell Finder](../assets/cap-ko-auto/FormCellFinder.png) + +`Cell Finder`는 측정된 피크 위치(d값 목록)를 설명하는 단위 격자(격자 상수)를 그 위치로부터 역산하여 탐색합니다. 미지 시료의 지수 결정에 사용됩니다. + +### Atomic Position Finder + +![Atomic Position Finder](../assets/cap-ko-auto/FormAtomicPositionFinder.png) + +`Atomic Position Finder`는 관측된 반사의 강도 등의 값으로부터 결정 구조 내 원자 위치를 탐색합니다. + +!!! tip "미지 시료 동정하기" + `Cell Finder`로 격자 상수를 구한 뒤, 그 결정을 결정 목록에 등록하면 본 도구의 최소제곱 피팅으로 격자 상수를 더욱 정밀화할 수 있습니다. diff --git a/docs/src/ko/7-sequential-analysis.md b/docs/src/ko/7-sequential-analysis.md new file mode 100644 index 0000000..561093c --- /dev/null +++ b/docs/src/ko/7-sequential-analysis.md @@ -0,0 +1,121 @@ + +# 연속 분석 + +![Sequential Analysis 창](../assets/cap-ko-auto/FormSequentialAnalysis.png) + +`Sequential Analysis` (연속 분석) 는 읽어들인 여러 프로파일에 대해 동일한 피크 피팅을 순서대로 실행하고, 그 결과를 양(quantity)별로 모아서 정리합니다. 온도, 압력, 시간 등의 조건을 바꾸어 가며 측정한 일련의 프로파일 시리즈를 대상으로 설계되었으며, 전체 시리즈를 한 번에 처리하여 각 회절선의 2θ, 면간거리(d값), 반치전폭, 강도, 격자 상수, 압력, Singh의 식 (일축 응력 / 격자 변형률 분석) 결과를 각각의 탭에 표 형태로 정리합니다. + +메인 창의 툴바에 있는 `Sequential Analysis` 버튼으로 이 창을 열고 닫습니다. + +!!! note "[회절 피크 피팅](6-fitting-diffraction-peaks.md) 과 공유" + 연속 분석은 피팅 설정을 `Fitting diffraction peaks` 창과 공유합니다. 먼저 `Fitting diffraction peaks` 창을 열어 대상 결정을 선택하고, 피팅하고자 하는 회절선(피크)에 체크해 두어야 합니다. 이것이 준비되지 않은 상태에서 `실행` 을 누르면 그렇게 하라는 메시지가 표시됩니다. + +## 기본 절차 + +1. 조건을 바꾸어 가며 측정한 일련의 프로파일 시리즈를 모두 읽어들입니다 (최소 4개 이상의 프로파일이 필요합니다). +2. [회절 피크 피팅](6-fitting-diffraction-peaks.md) 창을 열어 대상 결정을 선택하고, 분석하고자 하는 회절선에 체크합니다. 여기서 설정한 피팅 함수와 탐색 범위가 연속 분석에서도 그대로 사용됩니다. +3. 필요에 따라 시작 번호, 루프, 허용 계수, 자동 저장 옵션을 설정합니다 (아래 참조). +4. `실행` 을 누르면 읽어들인 각 프로파일이 차례로 활성화되면서 최소제곱법 피팅이 실행되고, 결과가 각 탭에 축적됩니다. +5. 각 탭의 내용을 확인하고, `복사` 또는 `저장` 으로 표계산 소프트웨어(Excel 등)에 옮깁니다. + +진행 상황과 경과 시간은 창 하단의 상태 표시줄에 `... % completed. Elapsed time: ... sec` 형식으로 표시됩니다. 분석이 완료되면 2θ, 면간거리(d값), 반치전폭, 강도 결과가 함께 클립보드에 복사됩니다. + +!!! tip "프로파일당 2회 피팅" + 안정적인 수렴을 얻기 위해, 결과를 기록하기 전에 각 프로파일에 대해 최소제곱법 피팅을 두 번 실행합니다. + +## 분석 옵션 + +`실행` 버튼 주변의 컨트롤은 분석 범위와 이상치 처리 방식을 제어합니다. + +| 옵션 | 설명 | +| --- | --- | +| `지정한 번호의 프로파일부터 해석 실행 (주의: 첫 번째는 0)` | 체크하면, 첫 번째 프로파일이 아니라 오른쪽 상자에서 지정한 번호의 프로파일부터 분석을 시작합니다. 첫 번째 프로파일은 번호 0입니다. | +| `루프` | 번호를 지정하여 시작한 경우, 끝에 도달한 후 건너뛴 앞쪽의 프로파일(0 … 시작번호 − 1)도 이어서 처리하여 시리즈 전체를 순환하며 분석합니다. 시작 번호가 활성화된 경우에만 사용할 수 있습니다. | +| `허용 계수 (연속 해석 중 부피 변화가 이 값을 초과하면 NaN을 출력)` | 체크하면, 정밀화된 단위 격자 부피가 초기값에서 오른쪽의 값(%)을 초과하여 변화한 경우 해당 피팅을 기각하고 그 행을 `NaN` 으로 출력합니다. 피팅이 파탄난 경우 발생하는 이상치를 자동으로 제외할 수 있습니다. | + +## 출력 탭 + +각 탭은 하나의 출력량에 대한 표입니다. 각 행은 하나의 프로파일(프로파일 이름)에, 각 열은 선택한 회절선(hkl 지수, flexible crystal의 경우 `Peak No.`)에 대응합니다. 표는 탭 구분 텍스트로 유지되며, `복사` 또는 `저장` 시 콤마 구분 값(CSV)으로 변환됩니다. + +### 2θ (°) + +![2θ 탭](../assets/cap-ko-auto/FormSequentialAnalysis.tabControl.tabPage2theta.png) + +각 프로파일 및 각 회절선에 대해 피팅으로 얻은 피크 위치를 2θ(도)로 나타냅니다. + +### 면간거리(d값) (Å) + +![면간거리(d값) 탭](../assets/cap-ko-auto/FormSequentialAnalysis.tabControl.tabPageDspacing.png) + +각 피크 위치로부터 계산한 면간 간격 d를 Å 단위로 나타냅니다. 파장과 2θ로부터 \( d = \dfrac{\lambda}{2\sin\theta} \) 에 의해 구해집니다. + +### FWHM (deg.) + +![FWHM 탭](../assets/cap-ko-auto/FormSequentialAnalysis.tabControl.tabPageFWHM.png) + +각 피크의 반치전폭(FWHM)을 2θ의 도 단위로 나타내어, 피크 폭의 변화를 추적할 수 있습니다. + +### 강도 + +![강도 탭](../assets/cap-ko-auto/FormSequentialAnalysis.tabControl.tabPageIntensity.png) + +각 피크의 적분 강도(면적)를 나타내며, 상전이나 배향(texture) 변화에 수반되는 강도 변화를 추적하는 데 유용합니다. + +### 격자 상수 (Å, °) + +![격자 상수 탭](../assets/cap-ko-auto/FormSequentialAnalysis.tabControl.tabPageCellConstants.png) + +각 프로파일에서 정밀화된 단위 격자 부피 `V`, 격자 모서리 `A`, `B`, `C` (Å), 축각 `Alpha`, `Beta`, `Gamma` (°), 그리고 각각의 추정 오차(`_err` 열)를 나타냅니다. + +### 압력 (GPa) + +![압력 탭](../assets/cap-ko-auto/FormSequentialAnalysis.tabControl.tabPagePressure.png) + +각 프로파일의 격자 상수로부터 [상태 방정식](5-equation-of-states.md) 을 이용하여 구한 압력을 나타냅니다. `Equation of State` 창에서 Gold, Pt, NaCl(B1/B2), MgO, Corundum, Ar, Re, Mo, Pb 등의 압력 표준 물질이 선택된 경우, 연구자별(보고된 스케일별)로 하나씩 열이 나타납니다. 표준 물질이 선택되지 않은 경우, 대상 결정에 설정된 상태 방정식으로부터 계산한 압력을 나타냅니다. + +### Singh의 식 + +![Singh의 식 탭](../assets/cap-ko-auto/FormSequentialAnalysis.tabControl.tabPageSingh.png) + +Singh의 일축 응력 / 격자 변형률 분석 결과를 나타냅니다. 각 프로파일 이름 끝의 숫자를 방위각 \( \psi \) (도)로 해석하여, 각 반사에 대해 방위각과 d값의 관계를 최소제곱법(Levenberg–Marquardt 법)으로 피팅합니다. 각 반사마다 무응력 상태의 격자 간격 `d0`, 최대 변형률 방위각 `Ψmax`, 그리고 응력에 비례하는 양 `t/6Ghkl` (차응력 \( t \) 와 전단 탄성률 \( G_{hkl} \) 의 비에 해당) 을 구합니다. 피팅 곡선은 탭 내의 그래프에도 표시됩니다. + +!!! note "Singh의 식이 적용되는 경우" + 이 탭은 프로파일 이름이 `...-whole` 로 끝나는 "응력 분석 모드" 시리즈에 대해서만 동작합니다. 각 프로파일 이름은 끝에 방위각을 나타내는 토큰(예: `...-30`)을 가져야 합니다. 일반적인 시리즈에서는 이 탭이 갱신되지 않습니다. + +Singh의 식으로 표현되는 방위각 의존 격자 간격은 근사적으로 다음과 같습니다. + +$$ d(\psi) = d_0 \left[ 1 + \alpha - 3\,\alpha \left( 1 - \frac{\lambda^2}{4 d^2} \right) \cos^2(\psi - \psi_{\max}) \right] $$ + +여기서 \( \alpha \) 는 `t/6Ghkl` 에 해당하는 양이고, \( \psi_{\max} \) 는 최대 변형률을 주는 방위각입니다. + +## 결과 내보내기 + +| 동작 | 설명 | +| --- | --- | +| `복사` | 현재 표시된 탭을 CSV(콤마 구분) 형식으로 클립보드에 복사합니다. | +| `저장` | 현재 표시된 탭을 CSV 파일로 저장합니다 (파일명은 대화상자에서 선택). | + +### 자동 저장 + +각 탭에는 `자동 저장` 체크박스가 있어, `실행` 후 해당 양이 CSV 파일로 자동 저장됩니다. 저장 위치는 `저장할 디렉터리` 에 표시되며 `설정` 버튼으로 선택합니다. 파일명은 프로파일 이름의 공통 부분을 바탕으로 만들어지며, 양에 따라 `_2theta.csv`, `_d.csv`, `_fwhm.csv`, `_intensity.csv`, `_cell.csv`, `_pressure.csv`, `_Singh.csv` 접미사가 붙습니다. + +!!! tip "저장 위치 폴더 설정" + 자동 저장이 체크되어 있어도 저장 위치 폴더가 설정되어 있지 않으면(존재하지 않으면), `실행` 을 누를 때 폴더 선택 대화상자가 열립니다. + +## 매크로에서 사용하기 + +연속 분석의 모든 출력은 매크로(Python 스크립트)에서도 이용할 수 있습니다. 이들은 [매크로](8-macro.md) 의 `PDI.Sequential` 클래스에 대응합니다. + +| 매크로 함수 | 대응하는 탭 | +| --- | --- | +| `PDI.Sequential.Open()` / `Close()` | 창 열기 / 닫기 | +| `PDI.Sequential.Execute()` | 연속 분석 실행 | +| `PDI.Sequential.GetCSV_2theta()` | 2θ | +| `PDI.Sequential.GetCSV_D()` | 면간거리(d값) | +| `PDI.Sequential.GetCSV_FWHM()` | FWHM | +| `PDI.Sequential.GetCSV_Intensity()` | 강도 | +| `PDI.Sequential.GetCSV_CellConstants()` | 격자 상수 | +| `PDI.Sequential.GetCSV_Pressure()` | 압력 | +| `PDI.Sequential.GetCSV_Singh()` | Singh의 식 | + +각 `GetCSV_...()` 는 대응하는 탭의 내용을 CSV 문자열로 반환합니다. `PDI.Sequential.Directory` 로 저장 위치 폴더를 가져오거나 설정할 수 있으며, `PDI.File.SaveText(...)` 와 조합하면 결과를 파일로 저장할 수 있습니다. 자세한 내용은 [매크로](8-macro.md) 를 참조하십시오. diff --git a/docs/src/ko/8-macro.md b/docs/src/ko/8-macro.md new file mode 100644 index 0000000..160709b --- /dev/null +++ b/docs/src/ko/8-macro.md @@ -0,0 +1,247 @@ + +# 매크로 + +PDIndexer의 대부분의 작업은 **매크로** 기능을 사용해 자동화할 수 있습니다. 매크로는 [IronPython](https://ironpython.net/)(.NET 위에서 동작하는 Python 구현)으로 작성하는 Python 스크립트로, 전용 매크로 편집기 창에서 편집·실행합니다. 반복 작업의 자동화, 여러 파일의 일괄 처리, 결과를 CSV나 이미지 파일로 일괄 출력하는 데 활용할 수 있습니다. + +![매크로 편집기 창](../assets/cap-ko-auto/FormMacro.png) + +!!! note "Python 기본 지식에 대해" + 매크로는 표준 Python 구문(`for` 루프, `if`/`else`, 리스트, 함수 등)을 그대로 사용할 수 있습니다. 이 페이지에서는 Python 언어 자체에 대해서는 설명하지 않습니다. PDIndexer 고유의 기능은 아래에서 설명하는 `PDI` 객체를 통해 호출합니다. + +## 매크로 편집기 열기 + +메인 창의 메뉴 바에서 **매크로 → 편집기**를 선택하면 매크로 편집기 창(제목: `Macro`)이 열립니다. + +편집기에서 작성·저장한 매크로는 **매크로** 메뉴 아래에 이름별로 표시되며, 메뉴에서 바로 실행할 수도 있습니다. 매크로 목록은 PDIndexer 종료 시 자동으로 저장되고, 다음 실행 시 복원됩니다. + +## 편집기 창의 구성 + +편집기 창은 다음과 같은 부분으로 구성됩니다. + +| 부분 | 설명 | +| --- | --- | +| 매크로 목록(왼쪽) | 저장된 매크로 이름의 목록. 항목을 클릭하면 오른쪽 편집기에 해당 매크로가 로드됩니다. | +| 코드 편집기(가운데) | Python 스크립트를 입력하는 영역. 줄 번호 표시, 자동 들여쓰기, 입력 자동 완성, 함수 툴팁을 지원합니다. | +| 함수 레퍼런스 표 | `PDI` 아래에서 사용할 수 있는 모든 함수의 목록 표. 셀을 더블클릭하면 해당 함수 이름이 커서 위치의 코드에 삽입됩니다. | +| 디버그 패널(오른쪽) | 단계 실행 중 현재 시점의 변수 이름과 값을 표시합니다. | +| 상태 표시줄 | 현재 커서 위치(`Line` / `Col`)를 표시합니다. | + +### 목록 조작 버튼 + +매크로 목록을 편집할 때는 다음 버튼을 사용합니다. + +| 버튼 | 동작 | +| --- | --- | +| `Add` | 현재 코드를 이름 입력란에 입력한 이름으로 목록에 추가합니다(동일한 이름이 있으면 덮어쓸지 확인합니다). | +| `Replace` | 목록에서 선택한 매크로를 현재 코드 내용으로 교체합니다. | +| `Delete` | 선택한 매크로를 목록에서 삭제합니다. | +| `↑` / `↓` | 선택한 매크로를 목록 내에서 위 또는 아래로 이동합니다. | +| `예제 표시` | 내장 샘플 매크로 표시를 전환합니다(아래 참조). | + +!!! tip "저장과 불러오기" + 매크로는 개별 `.mcr` 파일로 저장하거나 불러올 수 있습니다. `.mcr` 파일을 편집기 창으로 드래그 앤 드롭하면 그 내용을 불러올 수 있습니다. 또한 코드 편집 후 `Ctrl+S`를 누르면 선택 중인 매크로에 덮어쓰기 저장됩니다. + +## 매크로 실행 + +코드 편집기 하단에 있는 버튼으로 매크로를 실행합니다. + +| 버튼 | 동작 | +| --- | --- | +| `Run macro` | 매크로를 끝까지 통상적으로 실행합니다. | +| `Step by step` | 한 줄씩 단계별로 실행합니다. 각 줄을 실행하기 전에 멈추고, 오른쪽 디버그 패널에 그 시점의 변수 값을 표시합니다. | +| `Next step (F10)` | 단계 실행 중 다음 한 줄로 진행합니다(`F10` 키로도 가능합니다). | +| `Stop` | 실행을 중단합니다. 중단은 `Step by step` 실행 중에만 유효합니다. | + +!!! warning "print()는 사용할 수 없습니다" + 매크로 편집기에는 표준 출력 콘솔이 없으므로 `print()`의 출력은 표시되지 않습니다. 변수 값을 확인하고 싶을 때는 `Step by step` 모드로 실행하면서 디버그 패널에서 값의 변화를 확인하세요. + +### 샘플 매크로 + +`예제 표시` 버튼을 체크하면 내장된 샘플 매크로가 목록에 표시됩니다(읽기 전용). 샘플은 현재 UI 언어(영어/일본어)로 표시됩니다. 자신의 매크로를 작성할 때 참고용으로 활용하세요. 내장 샘플은 다음과 같습니다. + +| Name | Content | +| --- | --- | +| 01. Basic loop and if | `for` 루프와 `if`/`else`의 기본 | +| 02. Math functions | `math` 모듈(`pi`, `sin`, `sqrt`, `exp`, `log` 등)의 사용 | +| 03. Drawing view setup | `PDI.Drawing.SetBounds`로 표시 범위 설정 | +| 04. Load profiles and crystals | `PDI.File.ReadProfiles` / `ReadCrystals` | +| 05. Inspect crystal cell constants | `PDI.Crystal`을 통한 격자 상수, 부피, 압력 읽기 | +| 06. Scan crystal list | `PDI.CrystalList` 전체를 순회 | +| 07. Average multiple profiles | `PDI.ProfileOperator.Average` | +| 08. Fitting workflow | `PDI.Fitting`의 전체 흐름 | +| 09. Sequential analysis and export | `PDI.Sequential` 실행과 CSV 출력 | +| 10. Save metafile series per profile | 프로파일별로 EMF를 일괄 저장 | + +!!! note "math 모듈은 미리 import되어 있습니다" + 편집기 시작 시 `import math`가 자동으로 실행되므로, `math.sqrt(2)`처럼 명시적인 `import` 문 없이 `math` 모듈을 바로 사용할 수 있습니다. + +--- + +## 함수 레퍼런스 + +PDIndexer 고유의 기능은 모두 루트 객체 `PDI` 아래의 클래스를 통해 호출합니다. `PDI`는 매크로 스코프에 미리 준비되어 있으므로 `import`가 필요하지 않습니다. + +아래 각 표는 소스 코드의 `[Help]` 속성에서 옮겨 적은 것입니다. 동일한 목록이 편집기 창 내부의 함수 레퍼런스 표와 [web 매뉴얼 6장](https://yseto.net/soft/pdi/pdi_06)에도 게재되어 있습니다. + +!!! note "표기법" + 시그니처 열의 `(get/set)`은 읽기/쓰기가 가능한 프로퍼티, `(get)`은 읽기 전용 프로퍼티를 나타냅니다. 인자의 `= 값`은 기본 인자이며 생략할 수 있습니다. + +### PDI(루트) + +| Member | Signature | Description | +| --- | --- | --- | +| `Sleep` | `Sleep(int millisec)` | 지정한 밀리초만큼 매크로 실행을 일시 정지합니다. | +| `Obj` | `Obj (get/set)` | 다른 프로그램에서 전달된 객체(프로세스 간 인자)를 가져오거나 설정합니다. | + +### PDI.File — 파일 입출력 + +| Member | Signature | Description | +| --- | --- | --- | +| `GetDirectoryPath` | `GetDirectoryPath(string filename = "")` | 디렉터리 경로(끝에 백슬래시 포함)를 가져옵니다. `filename`을 생략하면 폴더 선택 대화 상자가 열립니다. 지정한 경우 `filename`의 디렉터리 부분을 반환합니다. | +| `GetFileName` | `GetFileName()` | 파일 선택 대화 상자를 열고 선택한 파일의 전체 경로를 반환합니다. 사용자가 취소하면 빈 문자열을 반환합니다. | +| `GetFileNames` | `GetFileNames()` | 다중 선택 파일 대화 상자를 열고 선택한 파일들의 전체 경로를 반환합니다. 사용자가 취소하면 빈 배열을 반환합니다. | +| `ReadProfiles` | `ReadProfiles(string filename)` | 지정한 파일에서 프로파일 데이터를 읽어옵니다. `filename`을 생략(또는 존재하지 않을 경우)하면 파일 선택 대화 상자가 열립니다. | +| `SaveProfiles` | `SaveProfiles(string filename)` | 프로파일 데이터를 지정한 파일에 저장합니다. `filename`을 생략하면 저장 대화 상자가 열립니다. | +| `ReadCrystals` | `ReadCrystals(string filename)` | 지정한 파일에서 결정 데이터를 읽어옵니다. `filename`을 생략(또는 존재하지 않을 경우)하면 파일 선택 대화 상자가 열립니다. | +| `SaveCrystals` | `SaveCrystals(string filename)` | 결정 데이터를 지정한 파일에 저장합니다. `filename`을 생략하면 저장 대화 상자가 열립니다. | +| `SaveMetafile` | `SaveMetafile(string filename)` | 현재 패턴을 Windows 메타파일(`.emf`)로 저장합니다. `filename`을 생략하면 저장 대화 상자가 열립니다. | +| `SaveText` | `SaveText(string text, string filename)` | 지정한 텍스트 내용을 `.txt` 파일로 저장합니다. `filename`을 생략하면 저장 대화 상자가 열립니다. | + +### PDI.Drawing — 그리기 뷰 + +| Member | Signature | Description | +| --- | --- | --- | +| `MaxX` | `MaxX (get/set)` | X축의 상한값(축이 가질 수 있는 최댓값. 현재 표시 범위가 아님)을 가져오거나 설정합니다. | +| `MinX` | `MinX (get/set)` | X축의 하한값(축이 가질 수 있는 최솟값. 현재 표시 범위가 아님)을 가져오거나 설정합니다. | +| `MaxY` | `MaxY (get/set)` | Y축의 상한값(축이 가질 수 있는 최댓값. 현재 표시 범위가 아님)을 가져오거나 설정합니다. | +| `MinY` | `MinY (get/set)` | Y축의 하한값(축이 가질 수 있는 최솟값. 현재 표시 범위가 아님)을 가져오거나 설정합니다. | +| `EndX` | `EndX (get/set)` | 현재 그리기 뷰에서 X축의 오른쪽 끝(끝점)을 가져오거나 설정합니다. | +| `StartX` | `StartX (get/set)` | 현재 그리기 뷰에서 X축의 왼쪽 끝(시작점)을 가져오거나 설정합니다. | +| `EndY` | `EndY (get/set)` | 현재 그리기 뷰에서 Y축의 위쪽 끝(끝점)을 가져오거나 설정합니다. | +| `StartY` | `StartY (get/set)` | 현재 그리기 뷰에서 Y축의 아래쪽 끝(시작점)을 가져오거나 설정합니다. | +| `SetBounds` | `SetBounds(double startX, double endX, double startY, double endY)` | 네 변(StartX, EndX, StartY, EndY)을 지정해 그리기 뷰를 설정합니다. | + +### PDI.Crystal — 선택된 결정 + +셀 상수 `CellA`–`CellC`의 단위는 \( \mathrm{\AA} \)이며, `CellAlpha`–`CellGamma`의 단위는 도(deg)입니다. + +| Member | Signature | Description | +| --- | --- | --- | +| `CellVolume` | `CellVolume (get)` | 선택된 결정의 셀 부피(\( \mathrm{\AA}^3 \))를 가져옵니다. 선택된 결정이 없으면 0을 반환합니다. | +| `Pressure` | `Pressure(double volume = 0)` | 선택된 결정의 EOS로부터 계산한 압력(GPa)을 가져옵니다. `volume`이 0(기본값)이면 현재 셀 부피를 사용합니다. | +| `Name` | `Name (get/set)` | 선택된 결정의 이름을 가져오거나 설정합니다. | +| `CellA` | `CellA (get/set)` | 선택된 결정의 격자 상수 a(\( \mathrm{\AA} \))를 가져오거나 설정합니다. | +| `CellB` | `CellB (get/set)` | 선택된 결정의 격자 상수 b(\( \mathrm{\AA} \))를 가져오거나 설정합니다. | +| `CellC` | `CellC (get/set)` | 선택된 결정의 격자 상수 c(\( \mathrm{\AA} \))를 가져오거나 설정합니다. | +| `CellAlpha` | `CellAlpha (get/set)` | 선택된 결정의 격자 상수 alpha(deg)를 가져오거나 설정합니다. | +| `CellBeta` | `CellBeta (get/set)` | 선택된 결정의 격자 상수 beta(deg)를 가져오거나 설정합니다. | +| `CellGamma` | `CellGamma (get/set)` | 선택된 결정의 격자 상수 gamma(deg)를 가져오거나 설정합니다. | + +### PDI.CrystalList — 결정 목록 + +| Member | Signature | Description | +| --- | --- | --- | +| `Open` | `Open()` | '결정 목록' 창을 엽니다. | +| `Close` | `Close()` | '결정 목록' 창을 닫습니다. | +| `Count` | `Count (get)` | 목록에 있는 결정의 총 개수를 가져옵니다. | +| `SelectedName` | `SelectedName (get)` | 현재 선택된 결정의 이름을 가져옵니다. 선택된 결정이 없으면 빈 문자열을 반환합니다. | +| `SelectedIndex` | `SelectedIndex (get/set)` | 현재 선택된 결정의 인덱스를 가져오거나 설정합니다. | +| `Select` | `Select(int index)` | 지정한 인덱스의 결정을 선택합니다. | +| `Check` | `Check(int index = -1, bool state = true)` | 지정한 인덱스의 결정을 체크하거나 체크 해제합니다. `index`가 -1이면 현재 선택된 결정이 대상이 됩니다. | +| `Uncheck` | `Uncheck(int index = -1)` | 지정한 인덱스의 결정 체크를 해제합니다. `index`가 -1이면 현재 선택된 결정의 체크가 해제됩니다. | +| `GetCellVolume` | `GetCellVolume (get)` | 선택된 결정의 셀 부피(\( \mathrm{\AA}^3 \))를 가져옵니다. `PDI.Crystal.CellVolume`과 동일하며, 하위 호환성을 위해 남아 있습니다. | + +### PDI.Profile — 선택된 프로파일 + +| Member | Signature | Description | +| --- | --- | --- | +| `Comment` | `Comment (get/set)` | 현재 선택된 프로파일의 코멘트 텍스트를 가져오거나 설정합니다. | +| `Name` | `Name (get/set)` | 현재 선택된 프로파일의 표시 이름을 가져오거나 설정합니다. | + +### PDI.ProfileOperator — 프로파일 연산 + +각 프로파일은 목록 내 인덱스로 지정합니다. `output`은 결과 프로파일에 부여할 이름입니다. + +| Member | Signature | Description | +| --- | --- | --- | +| `Average` | `Average(int[] indices, string output)` | `indices`에 나열한 인덱스(예: `[1,3,5,9]`)에 해당하는 프로파일들의 평균을 계산합니다. `output`은 결과 프로파일에 부여할 이름입니다. | +| `AddTwoProfiles` | `AddTwoProfiles(int index1, int index2, string output)` | profile1 + profile2를 계산합니다. 각 프로파일은 인덱스로 지정합니다. `output`은 결과 프로파일에 부여할 이름입니다. | +| `SubtractTwoProfiles` | `SubtractTwoProfiles(int index1, int index2, string output)` | profile1 − profile2를 계산합니다. 각 프로파일은 인덱스로 지정합니다. `output`은 결과 프로파일에 부여할 이름입니다. | +| `MultiplyTwoProfiles` | `MultiplyTwoProfiles(int index1, int index2, string output)` | profile1 × profile2를 계산합니다. 각 프로파일은 인덱스로 지정합니다. `output`은 결과 프로파일에 부여할 이름입니다. | +| `DivideTwoProfiles` | `DivideTwoProfiles(int index1, int index2, string output)` | profile1 ÷ profile2를 계산합니다. 각 프로파일은 인덱스로 지정합니다. `output`은 결과 프로파일에 부여할 이름입니다. | + +### PDI.ProfileList — 프로파일 목록 + +| Member | Signature | Description | +| --- | --- | --- | +| `Open` | `Open()` | '프로파일 목록' 창을 엽니다. | +| `Close` | `Close()` | '프로파일 목록' 창을 닫습니다. | +| `DeleteAll` | `DeleteAll()` | 목록에서 모든 프로파일을 삭제합니다(확인 대화 상자 없음). | +| `Delete` | `Delete(int index)` | 지정한 인덱스의 프로파일을 삭제합니다. | +| `Count` | `Count (get)` | 목록에 있는 프로파일의 총 개수를 가져옵니다. | +| `SelectedName` | `SelectedName (get)` | 현재 선택된 프로파일의 이름을 가져옵니다. 선택된 프로파일이 없으면 빈 문자열을 반환합니다. | +| `SelectedIndex` | `SelectedIndex (get/set)` | 현재 선택된 프로파일의 인덱스를 가져오거나 설정합니다. | +| `Select` | `Select(int index)` | 지정한 인덱스의 프로파일을 선택합니다. | +| `Check` | `Check(int index = -1, bool state = true)` | 지정한 인덱스의 프로파일을 체크하거나 체크 해제합니다. `index`가 -1이면 현재 선택된 프로파일이 대상이 됩니다. | +| `Uncheck` | `Uncheck(int index = -1)` | 지정한 인덱스의 프로파일 체크를 해제합니다. `index`가 -1이면 현재 선택된 프로파일의 체크가 해제됩니다. | +| `CheckAll` | `CheckAll()` | 목록의 모든 프로파일을 체크합니다. | +| `UncheckAll` | `UncheckAll()` | 목록의 모든 프로파일 체크를 해제합니다. | + +### PDI.Fitting — 피크 피팅 + +[회절 피크 피팅](6-fitting-diffraction-peaks.md) 창을 조작합니다. + +| Member | Signature | Description | +| --- | --- | --- | +| `Open` | `Open()` | '회절 피크 피팅' 창을 엽니다. | +| `Close` | `Close()` | '회절 피크 피팅' 창을 닫습니다. | +| `Apply` | `Apply()` | 최적화된 격자 상수를 선택된 결정에 적용합니다(피팅 창의 `Confirm` 버튼을 클릭하는 것과 동일합니다). | +| `Check` | `Check(int index = -1, bool state = true)` | 지정한 인덱스의 격자면을 체크하거나 체크 해제합니다. `index`가 -1이면 현재 선택된 면이 대상이 됩니다. | +| `Uncheck` | `Uncheck(int index = -1)` | 지정한 인덱스의 격자면 체크를 해제합니다. `index`가 -1이면 현재 선택된 면의 체크가 해제됩니다. | +| `Select` | `Select(int index)` | 지정한 인덱스의 격자면을 선택합니다. | +| `SelectedIndex` | `SelectedIndex (get/set)` | 현재 선택된 격자면의 인덱스를 가져오거나 설정합니다. | +| `Range` | `Range(double range)` | 현재 선택된 격자면에 대한 피크 탐색 범위를 설정합니다(X축과 같은 단위). | + +### PDI.Sequential — 연속 분석 + +[연속 분석](7-sequential-analysis.md) 창을 조작합니다. CSV 게터는 가장 최근 연속 분석 결과를 CSV 문자열로 반환합니다. + +| Member | Signature | Description | +| --- | --- | --- | +| `Directory` | `Directory (get/set)` | 연속 분석 결과를 저장하는 디렉터리의 전체 경로를 가져오거나 설정합니다. | +| `Open` | `Open()` | '연속 분석' 창을 엽니다. | +| `Close` | `Close()` | '연속 분석' 창을 닫습니다. | +| `Execute` | `Execute()` | 체크된 모든 프로파일에 대해 연속 분석을 실행합니다. | +| `GetCSV_2theta` | `GetCSV_2theta()` | 가장 최근 연속 분석의 2-theta 결과를 CSV 문자열로 가져옵니다. | +| `GetCSV_D` | `GetCSV_D()` | 가장 최근 연속 분석의 d-spacing 결과를 CSV 문자열로 가져옵니다. | +| `GetCSV_FWHM` | `GetCSV_FWHM()` | 가장 최근 연속 분석의 FWHM 결과를 CSV 문자열로 가져옵니다. | +| `GetCSV_Intensity` | `GetCSV_Intensity()` | 가장 최근 연속 분석의 피크 강도 결과를 CSV 문자열로 가져옵니다. | +| `GetCSV_CellConstants` | `GetCSV_CellConstants()` | 가장 최근 연속 분석의 격자 상수 결과를 CSV 문자열로 가져옵니다. | +| `GetCSV_Pressure` | `GetCSV_Pressure()` | 가장 최근 연속 분석의 압력 결과를 CSV 문자열로 가져옵니다. | +| `GetCSV_Singh` | `GetCSV_Singh()` | 가장 최근 연속 분석의 Singh식 결과를 CSV 문자열로 가져옵니다. | +| `AutoSave2theta` | `AutoSave2theta (get/set)` | 연속 분석을 실행할 때마다 2-theta 결과를 자동 저장할지 여부를 가져오거나 설정합니다. | +| `AutoSaveDspacing` | `AutoSaveDspacing (get/set)` | 연속 분석을 실행할 때마다 d-spacing 결과를 자동 저장할지 여부를 가져오거나 설정합니다. | +| `AutoSaveFWHM` | `AutoSaveFWHM (get/set)` | 연속 분석을 실행할 때마다 FWHM 결과를 자동 저장할지 여부를 가져오거나 설정합니다. | +| `AutoSaveIntensity` | `AutoSaveIntensity (get/set)` | 연속 분석을 실행할 때마다 피크 강도 결과를 자동 저장할지 여부를 가져오거나 설정합니다. | +| `AutoSaveCellConstants` | `AutoSaveCellConstants (get/set)` | 연속 분석을 실행할 때마다 격자 상수 결과를 자동 저장할지 여부를 가져오거나 설정합니다. | +| `AutoSavePressure` | `AutoSavePressure (get/set)` | 연속 분석을 실행할 때마다 압력 결과를 자동 저장할지 여부를 가져오거나 설정합니다. | +| `AutoSaveSingh` | `AutoSaveSingh (get/set)` | 연속 분석을 실행할 때마다 Singh식 결과를 자동 저장할지 여부를 가져오거나 설정합니다. | + +## 매크로 예제 + +내장 샘플 중 하나로, 연속 분석을 실행하고 결과를 CSV로 저장하는 매크로입니다. + +```python +# Check all profiles, run sequential analysis, then obtain 2-theta / d-spacing / +# cell-constant / pressure results as CSV strings and save each to a file. +PDI.ProfileList.CheckAll() +PDI.Sequential.Open() +PDI.Sequential.Execute() +dir_path = PDI.File.GetDirectoryPath() +PDI.File.SaveText(PDI.Sequential.GetCSV_2theta(), dir_path + "seq_2theta.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_D(), dir_path + "seq_d.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_CellConstants(), dir_path + "seq_cell.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_Pressure(), dir_path + "seq_pressure.csv") +``` + +그 밖의 샘플은 편집기의 `예제 표시` 버튼에서 목록으로 확인할 수 있습니다. diff --git a/docs/src/ko/appendix/algorithms.md b/docs/src/ko/appendix/algorithms.md new file mode 100644 index 0000000..3d589e8 --- /dev/null +++ b/docs/src/ko/appendix/algorithms.md @@ -0,0 +1,249 @@ + +# 알고리즘 해설 + +이 페이지는 PDIndexer가 내부적으로 사용하는 주요 계산 알고리즘의 개요입니다. 예전에 배포판에 동봉되어 있던 해설 PDF(`PDIndexerAlgorithm.pdf`)의 내용을 이전·재구성한 것입니다. 수학적인 엄밀함보다는 *무엇을 최소화하고 어떻게 풀고 있는가* 라는 흐름을 전달하는 것을 목표로 합니다. + +다루는 내용은 다음 3가지입니다. + +1. [격자 상수의 정밀화](#lattice-refinement) — 선형 최소제곱법 +2. [피크 피팅](#peak-fitting) — Marquardt법에 의한 비선형 최소제곱과 프로파일 함수 +3. [3차 스플라인 함수의 도출](#cubic-spline) — 배경 곡선 + +상태 방정식(EOS) 이론에 대해서는 [상태 방정식](../5-equation-of-states.md)을 참조하십시오. + +--- + +## 격자 상수의 정밀화 {#lattice-refinement} + +### 일반화된 선형 최소제곱법 + +일반적으로 \( n \)개의 관측값 조 \( (X^1_1, X^2_1, \dots, X^m_1, Z_1),\ (X^1_2, X^2_2, \dots, X^m_2, Z_2),\ \dots,\ (X^1_n, X^2_n, \dots, X^m_n, Z_n) \)가 주어졌을 때, \( m \)개의 파라미터 \( (a^1, a^2, \dots, a^m) \)에 대한 선형 관측 방정식 + +$$Z = a^1 X^1 + a^2 X^2 + \dots + a^m X^m$$ + +에 피팅시키는 것은 잔차 제곱합을 최소화함으로써 이루어집니다. 행렬로 나타내면, + +$$ +\mathbf{a}=\begin{pmatrix}a^1\\ \vdots\\ a^m\end{pmatrix},\quad +X=\begin{pmatrix}X^1_1 & X^2_1 & \cdots & X^m_1\\ X^1_2 & X^2_2 & \cdots & X^m_2\\ \vdots & & & \vdots\\ X^1_n & X^2_n & \cdots & X^m_n\end{pmatrix},\quad +Y=\begin{pmatrix}Y_1\\ \vdots\\ Y_n\end{pmatrix},\quad +W=\begin{pmatrix}W_1 & 0 & \cdots & 0\\ 0 & W_2 & & \\ \vdots & & \ddots & \\ 0 & & & W_n\end{pmatrix} +$$ + +여기서 \( W \)는 가중치를 대각 성분으로 갖는 대각 행렬입니다. 가중 제곱합 + +$$\Delta^2 = (X\mathbf{a}-Y)^{\mathsf{T}}\,W\,(X\mathbf{a}-Y)$$ + +을 최소화하기 위해 \( \mathbf{a} \)에 대한 미분을 0으로 놓으면, + +$$\delta\Delta^2 = 2\,\delta\mathbf{a}^{\mathsf{T}}\left(X^{\mathsf{T}}W X\,\mathbf{a} - X^{\mathsf{T}}W Y\right) = 0,$$ + +다음과 같은 해를 얻습니다. + +$$\mathbf{a} = (X^{\mathsf{T}}W X)^{-1}\,X^{\mathsf{T}}W Y.$$ + +### 역격자 계량 텐서에 대한 적용 + +격자 상수의 정밀화에서는 관측 방정식이 결정계에 따라 달라지지만, 가장 일반적인(삼사정계) 경우에서 면간거리(d값) \( d \)와 지수 \( (h,k,l) \)의 관계 + +$$\left(\frac{1}{d}\right)^2 = h^2 a^{*2} + k^2 b^{*2} + l^2 c^{*2} + 2kl\,b^*c^*\cos\alpha^* + 2lh\,c^*a^*\cos\beta^* + 2hk\,a^*b^*\cos\gamma^*,$$ + +는 선형 모델로 다룰 수 있습니다. + +$$ +\mathbf{a}=\begin{pmatrix}a^*a^*\\ b^*b^*\\ c^*c^*\\ 2b^*c^*\cos\alpha^*\\ 2c^*a^*\cos\beta^*\\ 2a^*b^*\cos\gamma^*\end{pmatrix},\quad +X=\begin{pmatrix}h_1h_1 & k_1k_1 & l_1l_1 & k_1l_1 & l_1h_1 & h_1k_1\\ \vdots & & & & & \vdots\\ h_nh_n & k_nk_n & l_nl_n & k_nl_n & l_nh_n & h_nk_n\end{pmatrix},\quad +Y=\begin{pmatrix}(1/d_1)^2\\ \vdots\\ (1/d_n)^2\end{pmatrix} +$$ + +여기서 \( a^*, b^*, \dots \)는 역격자 상수입니다. 이를 앞서 설명한 선형 최소제곱법으로 풀면 역격자 계량 텐서의 성분을 구할 수 있으며, 여기서부터 격자 상수를 얻을 수 있습니다. + +### 가중치의 선택 + +가중치는 오차에 따라 달라집니다. 오차가 회절각 \( 2\theta \)에만 있다고 가정하면, \( G = (1/d)^2 = 4\sin^2\theta/\lambda^2 \)의 \( \theta \)에 대한 응답은 + +$$\frac{\partial G}{\partial\theta} = \frac{4\sin(2\theta)}{\lambda^2},$$ + +이므로, 변화 \( \delta\theta \)는 \( (1/d)^2 \)를 \( \dfrac{4\sin(2\theta)}{\lambda^2}\delta\theta \)만큼 변화시킵니다. 따라서 \( 1/\sin^2(2\theta) \)(오차 제곱의 역수)가 \( (1/d)^2 \)에 대한 적절한 가중치가 됩니다. + +$$ +W=\begin{pmatrix} +1/\sin^2(2\theta_1) & 0 & \cdots & 0\\ +0 & 1/\sin^2(2\theta_2) & & \\ +\vdots & & \ddots & \\ +0 & & & 1/\sin^2(2\theta_n) +\end{pmatrix}. +$$ + +여기서 \( 1/\sin^2(2\theta) \)는 각 점의 분산의 역수의 *절댓값이 아니라 비율*만을 나타내지만, 그럼에도 최적해는 여전히 구할 수 있습니다. \( (X^{\mathsf{T}}W X)^{-1} X^{\mathsf{T}}W Y \)에서 \( W \)가 두 번 나타나므로, 절대 스케일은 상쇄되기 때문입니다. + +### 파라미터의 오차 + +\( \mathbf{a} \)의 오차(분산)는 \( (X^{\mathsf{T}}W X)^{-1} \)의 대각 성분에서 얻어지지만, \( W \)는 비율까지만 정해져 있었으므로 절대 스케일은 별도로 구해야 합니다. 분산의 정의 + +$$N - P = \sum_{i=1}^{n}\frac{\delta_i^2}{s_i}$$ + +(\( N \): 데이터 개수, \( P \): 파라미터 개수, \( \delta_i \): \( i \)번째 데이터의 잔차, \( s_i \): \( i \)번째 데이터의 분산)를 사용하면, 얻어진 파라미터로부터 분산의 스케일이 + +$$s = \frac{\sum_{i=1}^{n}(\delta_i^2 w_i)}{N - P},$$ + +로 정해지고, 그 제곱근이 오차가 됩니다. 이는 역격자 상수의 오차이므로, 격자 상수의 오차로 변환하려면 오차를 추가로 전파시켜야 하는데, 원리적으로는 어렵지 않습니다. + +--- + +## 피크 피팅 {#peak-fitting} + +### Marquardt법 + +PDIndexer는 뉴턴법과 유사한 **Marquardt법**(Levenberg–Marquardt법)으로 피크를 비선형 피팅합니다. 빠른 수렴 속도와 안정성을 겸비하고 있어 충분한 정확도로 최적값을 구할 수 있습니다. + +피팅 함수를 \( F = F(a_1, a_2, \dots, a_m, X) \)라 하고, 초기 파라미터 \( \mathbf{a}^0 \)에서의 잔차를 + +$$R = \sum_{i=1}^{n}\left[Y_i - F(\mathbf{a}^0, X_i)\right]^2.$$ + +라 합니다. 다음과 같이 \( m\times m \) 행렬 \( \alpha \)와 \( m \)차원 벡터 \( \beta \)를 구성합니다. 대각 성분에만 \( (1+\lambda) \)를 곱하는 것이 Marquardt법의 핵심 아이디어이며, \( \lambda \)가 안정성과 수렴 속도를 제어합니다. + +$$\alpha_{jk} = \sum_{i=1}^{n} w_i\,\frac{\partial F}{\partial a_j}\frac{\partial F}{\partial a_k}\quad(j\neq k),\qquad +\alpha_{jj} = (1+\lambda)\sum_{i=1}^{n} w_i\left(\frac{\partial F}{\partial a_j}\right)^2,$$ + +$$\beta_j = \sum_{i=1}^{n} w_i\left[Y_i - F(\mathbf{a}^0, X_i)\right]\frac{\partial F}{\partial a_j}.$$ + +파라미터는 다음과 같이 갱신됩니다. + +$$\mathbf{a}' = \mathbf{a}^0 + \alpha^{-1}\boldsymbol{\beta}.$$ + +새로운 잔차 \( R' \)을 계산하여, + +- \( R' < R \)이면 갱신을 채택하고 \( \lambda \)를 (0.1~0.5배로) 줄인다. +- \( R' > R \)이면 갱신을 기각하고 \( \lambda \)를 (2~10배로) 늘린다. + +이를 \( R \)의 변화가 충분히 작아질 때까지 반복합니다. \( \lambda \to 0 \)이 되면 2차 수렴하는 가우스-뉴턴법에 가까워지고, \( \lambda \)가 클 때는 잔차의 기울기 \( \nabla R \)을 따라가는 최급강하법에 가까워집니다. 이 둘을 \( \lambda \)에 의해 연속적으로 전환함으로써 안정적이고 빠른 수렴을 얻습니다. + +### 프로파일 함수 + +PDIndexer는 가우스 함수와 로렌츠 함수의 혼합인 **Pseudo Voigt 함수**, 확률 밀도 함수의 하나인 **Pearson VII 함수**, 그리고 이들을 비대칭으로 확장한 **Split Pseudo Voigt** / **Split Pearson VII**를 제공합니다. 계산 속도와 수렴 안정성 면에서 Symmetric Pseudo Voigt가 기본값입니다. 모든 함수는 적분값이 1이 되도록 정규화되어 있습니다. + +**Symmetric Pseudo Voigt** + +$$f(x,\eta,H_k)=\frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4\left(\dfrac{x}{H_k}\right)^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot 2^{-4\left(\frac{x}{H_k}\right)^2}\right)$$ + +**Split Pseudo Voigt(Toraya 1990, 수정판)** + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_h-\eta_l)(Z-1)}{(1+e^{A})(\eta_h+Z(1-\eta_h))}}\left(\eta_l\,\frac{1}{1+(1+e^{-A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_l)Z\cdot 2^{-4(1+e^{-A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x<0)$$ + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_l-\eta_h)(Z-1)}{(1+e^{-A})(\eta_h+Z(1-\eta_h))}}\left(\eta_h\,\frac{1}{1+(1+e^{A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_h)Z\cdot 2^{-4(1+e^{A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x>0)$$ + +**Symmetric Pearson VII** + +$$f(x,R,H_k)=\frac{2\sqrt{2^{1/R}-1}\,\Gamma(R)}{\sqrt{\pi}\,\Gamma(R-1/2)\,H_k}\left(1+4(2^{1/R}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R}$$ + +**Split Pearson VII(Toraya 1990, 수정판)** + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{-A})^2(2^{1/R_l}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_l}\quad(x<0)$$ + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{A})^2(2^{1/R_h}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_h}\quad(x>0)$$ + +앞의 두 함수는 \( x=0 \)에 대해 대칭이지만, Split 형태는 \( x \)의 부호에 따라 형태가 달라져 비대칭성(저각측 꼬리 등)을 표현합니다. 일반적으로 Pearson VII가 더 좋은 피팅(작은 잔차)을 주는 경향이 있고, Pseudo Voigt는 더 안정적으로 수렴하는 경향이 있습니다. + +#### 기호 + +| 기호 | 의미 | +| --- | --- | +| \( H_k \) | 반치전폭(FWHM) | +| \( \pi \) | 원주율 | +| \( \eta \) (\( \eta_l, \eta_h \)) | 로렌츠/가우스 혼합비 (Split 형태에서는 저각측/고각측) | +| \( \Gamma \) | 감마 함수 | +| \( R \) (\( R_l, R_h \)) | Pearson 지수 | +| \( A \) | 비대칭 파라미터 | +| \( Z \) | 정규화 상수 (\( \sqrt{\pi\ln 2} \)) | + +### 배경을 포함한 피팅 함수 + +실제로는 프로파일 함수 \( f \)에 선형 배경을 더하여 확장합니다. + +$$F(\theta,\Theta,B_1,B_2) = I\cdot f(\theta-\Theta) + B_1 + B_2(\theta-\Theta)$$ + +(\( I \): 적분 강도, \( B_1, B_2 \): 선형 배경, \( \Theta \): 피크 중심, \( \theta \): 관측 위치). 주어진 범위 내에서, \( R = \sum (Y - F)^2 \)이 최소가 되도록 Marquardt법으로 파라미터를 변화시킵니다. + +각 함수의 편미분은 복잡하지만, Marquardt법은 이러한 해석적 기울기를 사용합니다. 참고를 위해 대표적인 식을 아래에 제시합니다. + +??? note "Symmetric Pseudo Voigt의 편미분" + + \( u = \dfrac{\theta-\Theta}{H_k} \)로 놓으면, + + $$\frac{\partial F}{\partial I} = \frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4u^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \eta} = \frac{2I}{H_k\pi}\left(\frac{1}{1+4u^2}-\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial H_k} = -\frac{2I}{\pi}\left(\eta\,\frac{H_k^2-4(\theta-\Theta)^2}{\{H_k^2+4(\theta-\Theta)^2\}^2}+(1-\eta)\frac{\sqrt{\pi\ln 2}}{H_k^2}\,e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \theta} = \frac{16(\theta-\Theta)I}{H_k^3\pi}\left(\eta\,\frac{1}{(1+4u^2)^2}+(1-\eta)\ln 2\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)+B_2$$ + + $$\frac{\partial F}{\partial B_1} = 1,\qquad \frac{\partial F}{\partial B_2} = \theta-\Theta$$ + +??? note "Pearson VII의 편미분" + + 강도와 배경에 대한 단순한 편미분(\( \partial F/\partial I,\ \partial F/\partial B_1,\ \partial F/\partial B_2 \))은 생략합니다. 원 문서에서는 Pearson 지수를 \( R \)과 \( m \) 양쪽으로 표기하고 있습니다(같은 양입니다). \( u = \dfrac{\theta-\Theta}{H_k} \)로 놓으면, + + $$\frac{\partial F}{\partial \Theta} = \frac{8mI(\theta-\Theta)}{H_k^2}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial H_k} = \frac{8mI(\theta-\Theta)^2}{H_k^3}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial m} = \left(1+4(2^{1/R}-1)u^2\right)^{-R}\left(\frac{4\cdot 2^{1/R}(\theta-\Theta)^2\ln 2}{m\left(H_k^2+4(2^{1/R}-1)(\theta-\Theta)^2\right)} - \ln\!\left(1+4(2^{1/R}-1)u^2\right)\right)$$ + +--- + +## 3차 스플라인 함수의 도출 {#cubic-spline} + +PDIndexer는 배경을 그리기 위해 3차 스플라인 곡선을 사용합니다. 실제 배경의 형태는 엄밀하게 풀 수 없지만, 소프트웨어가 피크가 아닌 영역을 자동으로 검출하고, 검출한 점들을 스플라인으로 연결하여 배경 곡선을 만듭니다. 스플라인은 도함수까지 포함하여 데이터를 균일하게 근사하며, 데이터 점을 촘촘하게 할수록 근사가 향상됩니다. + +\( n \)개의 점 \( (X_1,Y_1), (X_2,Y_2), \dots, (X_{n-1},Y_{n-1}), (X_n,Y_n) \)가 주어졌을 때, 각 구간에서 3차 함수로 표현되고, 모든 점에서 값·기울기·곡률이 일치하도록 매끄럽게 이어지는 곡선을 구합니다(양 끝 구간 \( \{-\infty, X_1\} \)와 \( \{X_n, \infty\} \)는 1차 함수로 취급합니다). + +구간 \( \{X_{m-1}, X_m\} \)에서의 함수를 + +$$F_m = a_m X^3 + b_m X^2 + c_m X + d_m.$$ + +라 합니다. + +**내부 점 (\( 2 \le m \le n-1 \)).** 값, 1계 도함수, 2계 도함수의 연속성으로부터 + +$$F_m(X_m) = a_m X_m^3 + b_m X_m^2 + c_m X_m + d_m = Y_m$$ + +$$F_{m+1}(X_m) = a_{m+1} X_m^3 + b_{m+1} X_m^2 + c_{m+1} X_m + d_{m+1} = Y_m$$ + +$$F_m'(X_m) = 3a_m X_m^2 + 2b_m X_m + c_m = F_{m+1}'(X_m) = 3a_{m+1} X_m^2 + 2b_{m+1} X_m + c_{m+1}$$ + +$$F_m''(X_m) = 6a_m X_m + 2b_m = F_{m+1}''(X_m) = 6a_{m+1} X_m + 2b_{m+1}$$ + +— 즉, **\( 4n-8 \)개의 조건**이 얻어집니다. + +**시작점 (\( m=1 \), 왼쪽 끝 구간은 1차 함수):** + +$$F_1(X_1) = c_1 X_1 + d_1 = Y_1$$ + +$$F_2(X_1) = a_2 X_1^3 + b_2 X_1^2 + c_2 X_1 + d_2 = Y_1$$ + +$$F_1'(X_1) = c_1 = F_2'(X_1) = 3a_2 X_1^2 + 2b_2 X_1 + c_2$$ + +$$F_1''(X_1) = F_2''(X_1) = 6a_2 X_1 + 2b_2 = 0$$ + +— **4개의 조건**. **끝점 (\( m=n \))**에서도 마찬가지로 + +$$F_n(X_n) = a_n X_n^3 + b_n X_n^2 + c_n X_n + d_n = Y_n$$ + +$$F_{n+1}(X_n) = c_{n+1} X_n + d_{n+1} = Y_n$$ + +$$F_n'(X_n) = 3a_n X_n^2 + 2b_n X_n + c_n = F_{n+1}'(X_n) = c_{n+1}$$ + +$$F_n''(X_n) = 6a_n X_n + 2b_n = F_{n+1}''(X_n) = 0$$ + +— 또 다른 **4개의 조건**이 얻어집니다. + +결국, 합계 \( 4n \)개의 조건이 \( 4n \)개의 미지수를 결정하며, 문제는 연립방정식으로 귀결됩니다. 이를 행렬로 표현하여 역행렬을 구하면 쉽게 풀 수 있습니다. + +--- + +## 관련 페이지 + +- [6. 회절 피크 피팅](../6-fitting-diffraction-peaks.md) — 실제 사용 방법 +- [상태 방정식](../5-equation-of-states.md) — Birch–Murnaghan식, Mie–Grüneisen식 등의 EOS 이론 diff --git a/docs/src/ko/appendix/file-formats.md b/docs/src/ko/appendix/file-formats.md new file mode 100644 index 0000000..800b7aa --- /dev/null +++ b/docs/src/ko/appendix/file-formats.md @@ -0,0 +1,110 @@ + +# 파일 형식 + +PDIndexer가 읽고 쓰는 파일은 크게 **프로파일 데이터**, **결정 리스트 / 결정 구조**, **드로잉 출력** 의 3가지로 나뉩니다. 이러한 입출력은 모두 [메인 창](../1-main-window.md)의 **파일(File)** 메뉴에서 실행합니다. + +이 페이지에서는 지원하는 확장자, 입출력 방향, 참고 사항을 표 형식으로 정리합니다. + +--- + +## 프로파일 데이터 + +### 읽기 (Read profile(s)) + +**파일 → 프로파일 읽기 (Read profile(s))** 를 선택하면 여러 파일을 한꺼번에 읽어올 수 있습니다. PDIndexer 고유 형식인 `pdi` / `pdi2` 외에도 WinPIP 출력의 `csv`, Fit2D 출력의 `chi`, Rigaku의 `ras` 등 다양한 각도-강도(또는 에너지-강도) 텍스트/바이너리 형식을 지원합니다. 아래 목록에 없는 형식이라도 일반적인 각도-강도 텍스트 파일이라면 대부분 읽을 수 있도록 범용 파서로 대체 처리됩니다. + +| 확장자 | 출처 / 형식 | 참고 | +| --- | --- | --- | +| `pdi` / `pdi2` | PDIndexer 네이티브 형식 | 프로파일과 관련 정보(파원, 파장, 노출 시간 등)를 함께 보존합니다. `pdi2` 가 현재 버전입니다. 읽을 때 데이터 변환기 다이얼로그는 표시되지 않습니다. | +| `csv` | WinPIP 출력 (쉼표 구분: `angle,intensity`) | 데이터 변환기 다이얼로그에서 가로축의 의미, 파원, 파장을 지정하여 가져옵니다. | +| `tsv` | 탭 구분 (`angle` `[TAB]` `intensity`) | 범용 텍스트로 가져옵니다. | +| `chi` | Fit2D 출력 | 앞부분의 헤더 행을 건너뛰고, 4열 데이터 중 2열과 4열을 각도와 강도로 취급합니다. | +| `ras` | Rigaku 형식 | 기기 정보도 포함하는 텍스트 형식. | +| `nxs` | NeXus / HDF5 (SSD, 다중 검출기) | 여러 채널(히스토그램)을 포함할 수 있으며, 각 채널을 에너지 보정하여 개별적으로 가져옵니다. | +| `npd` | EDX 프로파일 (SSD) | 헤더에서 `EGC0/1/2`, `2Theta`, `Live time` 등을 읽고 채널 번호를 에너지로 변환합니다. | +| `xbm` | EDX 바이너리 형식 (예: SP-8 BL04B2) | 시료명, 측정 조건, EGC 보정 계수 등의 메타데이터를 코멘트로 가져옵니다. | +| `rpt` | Genie 형식 (SSD) | 헤더에서 취출각, 노출 시간, EGC를 읽습니다. | +| `xy` | pyFAI 보정이 적용된 2열 텍스트 | 헤더에서 파장을 읽고 각도-강도를 가져옵니다. | +| `gsa` | GSAS 데이터 (`BANK` 블록) | 각도, 강도, 오차의 3개 열을 가져옵니다. | +| 기타 | 범용 각도-강도 텍스트 | 쉼표 / 공백 / 탭 구분자를 자동으로 판별하여 가져옵니다 (데이터 변환기 다이얼로그 경유). | + +!!! note "여러 파일을 한꺼번에 읽기" + 여러 파일을 선택하여 읽으면, 첫 번째 파일에 대해 데이터 변환기 다이얼로그 설정을 확정한 후 나머지 파일에도 같은 설정을 사용할지 묻는 메시지가 표시됩니다. **예(Yes)** 를 선택하면 나머지 파일은 다이얼로그 없이 일괄 처리되어 읽기 속도가 빨라집니다. + +### 데이터 변환기 다이얼로그 + +`pdi` / `pdi2` 이외의 파일(`csv`, `chi`, `ras`, `nxs`, `npd`, `xbm`, `rpt`, `xy`, `gsa`, 그리고 범용 텍스트)을 읽으면 **데이터 변환기(Data Converter)** 다이얼로그가 열립니다. 여기서 가져온 숫자 열을 PDIndexer 내부에서 사용하는 올바른 물리량에 대응시킵니다. + +![데이터 변환기 다이얼로그](../../assets/cap-ko-auto/FormDataConverter.png) + +다이얼로그에서는 다음 항목을 설정합니다. + +| 설정 항목 | 설명 | +| --- | --- | +| 가로축 (Horizontal Axis) | 가져온 첫 번째 열이 나타내는 물리량(2θ, 에너지, d값, 파수, TOF 등)과 단위. | +| 파원 / 파장 | X선 / 중성자 / 전자선의 구분과 특성 X선 종류(Kα 등) 또는 파장. 이에 따라 d값 및 2θ로의 환산이 결정됩니다. | +| 노출 시간 (Exposure time (per step)) | 스텝당 노출 시간(초). CPS 표시와 강도 정규화에 사용됩니다. | +| SSD 데이터용 설정 (For SSD data) | `rpt` / `npd` / `xbm` / `nxs` 와 같은 SSD(EDX) 데이터에서 채널 번호 \(n\) 을 에너지 \(E\) 로 변환하는 계수 \(a_0, a_1, a_2\) 를 설정합니다. 검출기가 여러 개인 경우 검출기마다 활성화/비활성화와 계수를 개별적으로 지정할 수 있습니다. | +| 저에너지 차단 (Low energy cutoff) | 체크하면 지정한 에너지보다 낮은 데이터 점을 가져올 때 제외합니다. | + +SSD 데이터의 채널 번호 \(n\) 은 다음과 같은 2차 보정식으로 에너지 \(E\)(eV)로 변환됩니다. + +$$ +E = a_0 + a_1\,n + a_2\,n^2 +$$ + +범용 텍스트(기타 형식)를 읽는 경우, 다이얼로그 안에 실제 파일 내용이 텍스트 상자로 표시되므로 데이터를 확인하면서 가로축, 파원 등을 설정할 수 있습니다. 구분자(쉼표 / 공백 / 탭)와 건너뛸 앞부분 헤더 행 수는 자동으로 판별됩니다. + +!!! tip "클립보드 / 폴더 감시" + **옵션(Option) → 클립보드 감시(Watch Clipboard)** 를 활성화하면 IPAnalyzer 등 다른 앱에서 복사한 프로파일을 자동으로 가져올 수 있습니다. **파일 감시(Watch File)** 를 활성화하면 지정한 폴더에 새로 생성된 `pdi` 파일을 자동으로 읽어옵니다. + +### 저장과 내보내기 + +**파일 → 프로파일 저장 (Save profile(s))** 은 읽어들인 모든 프로파일을 PDIndexer 네이티브 형식인 `pdi2` 로 저장합니다. + +**파일 → 선택한 프로파일 내보내기 (Export the selected profile(s))** 에서는 선택한 프로파일을 다음 형식 중 하나로 내보낼 수 있습니다. + +| 확장자 / 형식 | 방향 | 참고 | +| --- | --- | --- | +| `pdi2` | 출력 | PDIndexer 네이티브 형식. 모든 프로파일을 한꺼번에 저장합니다. | +| `csv` | 출력 | 쉼표 구분(각도, 강도). | +| `tsv` | 출력 | 탭 구분(각도와 강도를 탭으로 구분). | +| `gsa` (GSAS) | 출력 | 리트벨트 해석용 GSAS 형식. 아래의 내보내기 화면에서 내용을 확인할 수 있습니다. | + +#### GSAS 형식으로 내보내기 + +GSAS 형식을 선택하면 실제로 기록될 내용을 확인할 수 있는 내보내기 화면이 표시됩니다. 1행은 프로파일 이름, 2행은 `BANK 1 … CONST … FXYE` 헤더이며, 이후 행에는 각도, 강도, 오차의 3개 열이 기록됩니다. 오차는 프로파일이 자체 오차 데이터를 가지고 있으면 그 값을 사용하고, 없으면 \(\sqrt{\text{intensity}}\) 를 사용합니다. + +![GSAS 내보내기 화면](../../assets/cap-ko-auto/FormExportGSAS.png) + +!!! note "각도 스케일" + 일반적인 각도 분산 데이터에서는 각도 값을 100배 한 값(GSAS의 `CONST` 관례)으로 기록합니다. 중성자 TOF 데이터의 경우에는 스케일을 적용하지 않고 그대로 기록합니다. + +--- + +## 결정 리스트와 결정 구조 + +결정 리스트는 XML 형식(확장자 `xml`)으로 저장 및 로드됩니다. 개별 결정 구조는 CIF / AMC 로부터 가져올 수 있습니다. 자세한 내용은 [결정 파라미터](../3-crystal-parameter.md)를 참조하세요. + +| 조작 (파일 메뉴) | 확장자 | 방향 | 참고 | +| --- | --- | --- | --- | +| 결정 불러오기 (새 리스트로) | `xml` | 입력 | 결정 리스트를 불러와 현재 리스트를 대체합니다(현재 리스트는 폐기됩니다). | +| 결정 불러오기 (현재 리스트에 추가) | `xml` | 입력 | 결정 리스트를 불러와 현재 리스트 끝에 추가합니다. | +| 결정 저장 | `xml` | 출력 | 현재 결정 리스트를 파일로 저장합니다. | +| CIF, AMC 가져오기... | `cif` / `amc` | 입력 | CIF 형식 또는 AMC(AMCSD) 형식의 구조 데이터를 현재 결정 리스트에 추가합니다. | +| 선택한 결정을 CIF로 내보내기 | `cif` | 출력 | 선택한 결정을 CIF 형식의 구조 데이터 파일로 저장합니다. | +| 결정을 초기 상태로 되돌리기 | — | — | 결정 리스트를 설치 직후의 기본 상태로 되돌립니다. | + +--- + +## 드로잉 (프로파일 뷰어) 출력 + +메인 창에 현재 표시 중인 프로파일은 이미지로 클립보드에 복사하거나, 벡터 형식의 메타파일로 저장할 수 있습니다. + +| 조작 (파일 메뉴) | 형식 | 방향 | 참고 | +| --- | --- | --- | --- | +| 클립보드에 복사 (as Bitmap data) | 비트맵 | 클립보드 | 뷰어 내용을 비트맵 이미지로 클립보드에 복사합니다. | +| 클립보드에 복사 (as Metafile data) | 메타파일(벡터) | 클립보드 | 뷰어 내용을 벡터 형식으로 클립보드에 복사합니다. | +| 메타파일로 저장 | `emf` (EMF) | 출력 | EMF(Enhanced Metafile) 형식으로 저장합니다. 벡터 및 글꼴 정보를 그대로 유지하므로 저장한 `emf` 는 PowerPoint와 Word에서 불러올 수 있습니다. | + +이 외에도 **페이지 설정(Page Setup)**, **인쇄 미리보기(Print Preview)**, **인쇄(Print)** 를 사용하면 현재의 각도·강도 범위를 그대로 인쇄할 수 있습니다. diff --git a/docs/src/ko/appendix/runtime-and-installation.md b/docs/src/ko/appendix/runtime-and-installation.md new file mode 100644 index 0000000..4f5a4ad --- /dev/null +++ b/docs/src/ko/appendix/runtime-and-installation.md @@ -0,0 +1,72 @@ + +# 실행 환경 및 설치 + +이 페이지에서는 PDIndexer의 설치 방법과 쾌적하게 동작시키기 위해 권장되는 환경을 설명합니다. + +## 설치 + +GitHub 릴리스 페이지에서 최신 버전을 다운로드하십시오. + +- 다운로드: + +권장되는 방법은 MSI 인스톨러입니다. `PDIndexer-setup.msi`(x64)를 다운로드하고 더블 클릭하면 설치가 시작됩니다. Windows on Arm(Snapdragon PC 등)에서는 대신 `PDIndexer-setup_arm64.msi`를 다운로드하십시오. + +관리되는 Windows PC에서 MSI 설치가 제한되는 경우, 대안으로 no-install ZIP 패키지를 사용할 수 있습니다. portable ZIP(x64는 `PDIndexer-v..zip`, Arm은 `PDIndexer-v._arm64.zip`)을 다운로드하여 폴더 전체를 사용자가 쓰기 가능한 위치에 압축 해제한 다음, 압축 해제한 폴더 안의 `PDIndexer.exe`를 실행하십시오. ZIP 뷰어 안에서 직접 `PDIndexer.exe`를 실행하지 마십시오. + +!!! note "Windows 보호 경고에 대하여" + 새로 다운로드한 서명되지 않은 연구용 소프트웨어를 실행하면 Windows가 "Windows에서 PC를 보호했습니다"라는 SmartScreen 경고를 표시할 수 있습니다. 이 경우 **추가 정보**를 클릭한 다음 **실행**을 선택하면 계속 진행할 수 있습니다. + +!!! note "no-install ZIP 패키지에 대하여" + ZIP 패키지는 MSI 설치, 관리자 승인, 또는 별도의 .NET Desktop Runtime 설치가 어려운 환경을 위한 대안입니다. 설정까지 완전히 포함하여 실행 폴더 안에서만 완결되는 것은 아닙니다. PDIndexer는 사용자 설정과 복사된 기본 데이터를 현재 사용자의 AppData 폴더에 저장하며, 사용자별 옵션을 `HKEY_CURRENT_USER\Software\Crystallography\PDIndexer`에 저장할 수 있습니다. + +## 필요한 실행 환경 + +MSI 인스톨러로 설치한 PDIndexer를 실행하려면 다음 런타임이 필요합니다. + +| 항목 | 요구 사항 | +| --- | --- | +| OS | Windows(64비트, x64 또는 Arm64) | +| 런타임 | `.NET Desktop Runtime 10.0`(일반 **.NET Runtime**이 아닌 **Desktop Runtime**. Windows on Arm에서는 **Arm64** 빌드) | + +!!! warning "Desktop Runtime을 선택하십시오" + 다운로드 페이지에는 ".NET Runtime"과 ".NET Desktop Runtime" 두 가지 제품이 있습니다. PDIndexer는 WinForms 애플리케이션이므로 반드시 **.NET Desktop Runtime**을 설치하십시오. 일반 ".NET Runtime"만으로는 프로그램이 실행되지 않습니다. + +- 런타임 다운로드: + +no-install ZIP 패키지는 해당 아키텍처(x64 또는 Arm64)용 self-contained 패키지이며, 별도의 .NET Desktop Runtime 설치가 필요하지 않습니다. + +!!! note "이전 문서에 기재된 버전에 대하여" + 이전 매뉴얼(docx)에는 ".NET Desktop Runtime 6.0 이상"이라고 기재되어 있지만, 현재 PDIndexer는 **.NET 10.0**을 필요로 합니다. 최신 버전의 요구 사항을 따르십시오. + +## 권장 환경 + +PDIndexer의 기능 중에는 상당한 계산 자원을 필요로 하는 것이 있습니다. 속도 향상을 위해 계산은 가능한 한 멀티스레드화되어 있습니다. 쾌적하게 사용하려면 다음과 같은 고성능 사양을 갖춘 컴퓨터를 권장합니다. + +| 항목 | 권장 사양 | +| --- | --- | +| OS | Windows 11(Windows 10 이상, 64비트에서도 동작) | +| RAM | 16 GB 이상 | +| CPU | 8코어 이상(멀티스레드 계산에 효과적) | + +!!! tip "멀티스레딩의 효과" + 결정 구조를 이용한 회절 패턴 계산이나 순차 분석 등은 CPU 코어 수가 많을수록 더 빠르게 실행됩니다. CPU 코어 수가 많을수록 계산 대기 시간을 단축할 수 있습니다. + +## 업데이트(새 버전 확인) + +메인 창의 **도움말** 메뉴에서 PDIndexer를 최신 버전으로 업데이트하거나 작성자 정보를 확인할 수 있습니다. + +| 메뉴 | 기능 | +| --- | --- | +| **도움말** ▸ **프로그램 업데이트** | 새 버전이 공개되었는지 확인하고 프로그램을 업데이트합니다. | +| **도움말** ▸ **PDIndexer 정보** | 버전 및 작성자 정보를 표시합니다. | + +**도움말** ▸ **PDIndexer 정보**를 선택하면 아래와 같은 창이 열려 현재 버전 번호와 작성자 정보를 확인할 수 있습니다. + +![PDIndexer 버전 정보 창](../../assets/cap-ko-auto/FormAboutMe.png) + +!!! tip "정기적인 업데이트" + 버그 수정과 새로운 기능이 계속해서 추가되고 있습니다. **도움말** ▸ **프로그램 업데이트**를 가끔 실행하여 PDIndexer를 최신 상태로 유지하십시오. + +## 라이선스 + +PDIndexer는 **MIT 라이선스**로 배포됩니다. 저작권 표시 및 라이선스 문구를 재배포물에 포함하는 것을 조건으로 사용, 수정, 배포, 상업적 이용이 자유롭게 허용됩니다. 본 소프트웨어는 무보증으로 제공됩니다. diff --git a/docs/src/ko/appendix/troubleshooting.md b/docs/src/ko/appendix/troubleshooting.md new file mode 100644 index 0000000..f1d9f6a --- /dev/null +++ b/docs/src/ko/appendix/troubleshooting.md @@ -0,0 +1,62 @@ + +# 문제 해결 + +PDIndexer를 사용하다가 문제가 발생하면 먼저 아래 항목을 확인하세요. 대부분의 문제는 런타임 설치나 설정 확인으로 해결됩니다. + +## 애플리케이션이 시작되지 않는다 + +PDIndexer는 **.NET Desktop Runtime 10.0**을 필요로 합니다. 런타임이 설치되어 있지 않으면 시작 시 오류가 표시되거나, 아무 동작 없이 프로그램이 종료될 수 있습니다. + +!!! warning "대처" + [런타임과 설치](runtime-and-installation.md)의 절차에 따라 최신 **.NET Desktop Runtime 10.0**(x64)을 설치한 다음 PDIndexer를 재시작하세요. + +## UI 언어가 전환되지 않는다 + +메뉴의 **옵션** ▸ **언어**에서 **English (need restart)** 또는 **Japanese (need restart)**를 선택하여 UI 언어를 변경할 수 있습니다. 다만 언어 변경은 **재시작 후**에만 적용됩니다. + +!!! note + 언어를 선택해도 표시가 즉시 바뀌지 않는 것은 정상적인 동작입니다. PDIndexer를 종료한 다음 다시 시작하세요. + +## 손상된 설정 초기화 + +창 위치, 색상 설정, 각종 옵션은 레지스트리에 저장됩니다. 설정이 손상되어 프로그램이 오작동하는 경우, 레지스트리를 지워 초기 상태로 되돌릴 수 있습니다. + +1. 메뉴에서 **옵션** ▸ **레지스트리 지우기 (체크 후 재시작)**에 체크합니다. +2. PDIndexer를 종료합니다. 종료 시 저장된 모든 설정이 지워집니다. +3. PDIndexer를 다시 시작하면 초기(기본) 상태로 실행됩니다. + +!!! warning + 이 작업은 창 배치와 옵션을 포함하여 저장된 모든 설정을 지웁니다. 재시작하여 설정이 초기화될 때까지는 되돌릴 수 없습니다. + +## IPAnalyzer / CSManager에서의 클립보드 가져오기가 작동하지 않는다 + +[IPAnalyzer](https://github.com/seto77/IPAnalyzer)나 [CSManager](https://github.com/seto77/CSManager) 같은 자매 앱에서 복사한 프로파일과 결정은 클립보드를 통해 PDIndexer에 자동으로 가져올 수 있습니다. 아무것도 가져오지 않는다면 클립보드 감시가 비활성화되어 있을 수 있습니다. + +- 메뉴에서 **옵션** ▸ **클립보드 감시**가 활성화되어 있는지 확인하세요. +- 활성화되어 있으면 다른 앱에서 복사한 프로파일/결정이 자동으로 읽어들여집니다. + +!!! tip + 특정 폴더에 새로 생성된 `.pdi` 파일을 자동으로 읽어들이고 싶다면 **옵션** ▸ **파일 감시**를 사용하세요. + +## 강도비가 계산되지 않는다 + +이론 회절 강도를 계산하려면 결정 구조에 **원자 위치(원자 좌표)**가 입력되어 있어야 합니다. 원자 위치가 입력되지 않은 경우, 피크 위치(\(d\)값)는 계산할 수 있지만 강도비는 계산되지 않습니다. + +!!! note "대처" + [결정 파라미터](../3-crystal-parameter.md)에서 각 원자의 원소, 좌표, 점유율을 입력하세요. 원자 위치를 입력하면 구조 인자로부터 강도비가 계산됩니다. + +## 피팅에서 격자 상수가 NA(산출 불가)로 표시된다 + +피크 피팅으로 격자 상수를 정밀화할 때, 독립적인 반사의 수가 충분하지 않으면 격자 상수를 결정할 수 없어 결과가 NA(산출 불가)로 표시될 수 있습니다. + +- 결정계에 따라 결정해야 할 독립적인 격자 상수의 수만큼 충분한 반사를 포함해야 합니다(예: 입방정계에서는 \(a\)만 필요하지만, 삼사정계에서는 \(a, b, c, \alpha, \beta, \gamma\) 6개가 필요합니다). +- 반사가 선형적으로 종속되어(한 방향으로 치우쳐) 있으면 특정 격자 상수를 결정할 수 없습니다. 서로 다른 방위의 반사를 포함하세요. + +!!! note "대처" + [회절 피크 피팅](../6-fitting-diffraction-peaks.md)을 참고하여 피팅 대상에 충분한 수의 독립적인 반사가 포함되도록 하세요. + +## 그래도 해결되지 않는 경우 + +위 방법으로 해결되지 않는 문제, 또는 재현 가능한 버그나 기능 요청은 GitHub의 이슈 트래커에 보고해 주세요. 가능하다면 재현 절차, 사용한 파일, 스크린샷을 함께 첨부해 주시면 도움이 됩니다. + +- 이슈 트래커: diff --git a/docs/src/ko/index.md b/docs/src/ko/index.md new file mode 100644 index 0000000..85861c6 --- /dev/null +++ b/docs/src/ko/index.md @@ -0,0 +1,56 @@ + + +# PDIndexer 매뉴얼 + +**PDIndexer**는 1차원 분말 회절 패턴(실험실·방사광 X선, 중성자 TOF)을 분석하는 MIT 라이선스의 무료 Windows 애플리케이션입니다. 측정 프로파일을 표시하고, 결정 구조로부터 계산한 회절선을 겹쳐 표시하며, 프로파일을 처리·보정하고, 피크를 피팅하여 최소제곱법으로 격자 상수를 정밀화하며, 표준 물질의 상태 방정식으로부터 압력을 추정합니다. + +![PDIndexer 메인 창](../assets/cap-ko-auto/FormMain.png) + +## 목적별로 찾기 + +| 목적 | 여기서 시작 | 주요 다음 단계 | +|------|------------|-----------------| +| 측정 프로파일을 불러와 표시하기 | [2. 회절 프로파일](2-pattern-profiles.md) | [1. 메인 창](1-main-window.md), [파일 형식](appendix/file-formats.md) | +| 기존 결정을 겹쳐 표시하여 상을 동정하기 | [3. 결정 파라미터](3-crystal-parameter.md) | [2. 회절 프로파일](2-pattern-profiles.md) | +| 프로파일을 처리·보정하기 | [4. 프로파일 파라미터](4-profile-parameter.md) | [3. 결정 파라미터](3-crystal-parameter.md) | +| 피크를 피팅하여 격자 상수를 정밀화하기 | [6. 회절 피크 피팅](6-fitting-diffraction-peaks.md) | [3. 결정 파라미터](3-crystal-parameter.md) | +| 표준 물질로부터 압력을 추정하기 | [5. 상태 방정식](5-equation-of-states.md) | [6. 회절 피크 피팅](6-fitting-diffraction-peaks.md) | +| 일련의 프로파일을 일괄 처리하기 | [7. 연속 분석](7-sequential-analysis.md) | [8. 매크로](8-macro.md) | +| 스크립트로 작업을 자동화하기 | [8. 매크로](8-macro.md) | [7. 연속 분석](7-sequential-analysis.md) | + +## 목차 + +- [0. 개요](0-overview.md) — PDIndexer로 할 수 있는 일과 주요 기능 +- [1. 메인 창](1-main-window.md) — 화면 구성, 메뉴, 도구 모음, 프로파일/결정 목록 +- [2. 회절 프로파일](2-pattern-profiles.md) — 프로파일 데이터, 지원 형식, 불러오기 +- [3. 결정 파라미터](3-crystal-parameter.md) — 회절선 표시, 결정 정보, 데이터베이스 +- [4. 프로파일 파라미터](4-profile-parameter.md) — 프로파일 처리, 축 설정, 연산 +- [5. 상태 방정식](5-equation-of-states.md) — 표준 물질 EOS를 이용한 압력 계산 +- [6. 회절 피크 피팅](6-fitting-diffraction-peaks.md) — 피크 피팅과 격자 상수 정밀화 +- [7. 연속 분석](7-sequential-analysis.md) — 프로파일 계열의 일괄 분석 +- [8. 매크로](8-macro.md) — IronPython 스크립트와 함수 레퍼런스 + +### 부록 + +- [실행 환경 및 설치](appendix/runtime-and-installation.md) +- [파일 형식](appendix/file-formats.md) +- [문제 해결](appendix/troubleshooting.md) + +## 빠른 시작 + +1. [릴리스 페이지](https://github.com/seto77/PDIndexer/releases/latest)에서 다운로드하여 설치한 후 *PDIndexer*를 실행합니다. +2. 측정 프로파일을 엽니다(파일을 드래그 앤 드롭하거나, [IPAnalyzer](https://github.com/seto77/IPAnalyzer)에서 복사한 프로파일을 붙여넣기). +3. 내장 데이터베이스에서 기존 결정을 추가하거나(또는 CIF/AMC 파일을 가져와서) 회절선을 겹쳐 표시합니다. +4. 피크를 피팅하여 격자 상수를 정밀화하거나, 표준 물질의 상태 방정식으로부터 압력을 추정합니다. + +## 시스템 요구 사항 + +| 항목 | 요구 사항 | +|------|-------------| +| OS | [.NET Desktop Runtime 10.0](https://dotnet.microsoft.com/download/dotnet/10.0)(.NET Runtime이 **아님**)이 동작하는 Windows | +| 권장 | 64비트 Windows 10/11, 메모리 16 GB 이상, 8코어 이상 CPU | + +자세한 내용은 [실행 환경 및 설치](appendix/runtime-and-installation.md)를 참조하세요. + +!!! note + 소스 코드, 릴리스, 이슈 트래커는 [GitHub](https://github.com/seto77/PDIndexer)에 있습니다. PDIndexer는 [MIT 라이선스](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md)로 배포됩니다. diff --git a/docs/src/pt/0-overview.md b/docs/src/pt/0-overview.md new file mode 100644 index 0000000..7e6e29b --- /dev/null +++ b/docs/src/pt/0-overview.md @@ -0,0 +1,47 @@ + +# Visão geral + +![Janela principal do PDIndexer](../assets/cap-pt-auto/FormMain.png) + +O PDIndexer é um aplicativo de software para analisar padrões unidimensionais de difração de raios X de pó. Ele pode exibir e analisar perfis de difração obtidos de instrumentos de difração de raios X de pó, de raios X de síncrotron medidos com óptica de transmissão de Debye-Scherrer e de medições de tempo de voo (TOF) de nêutrons. + +Ele fornece um conjunto completo de ferramentas para a análise de difração de pó, incluindo exibição sobreposta de múltiplos perfis, comparação com as linhas de difração de cristais conhecidos, calibração de temperatura e pressão em relação a materiais padrão, ajuste de perfis e refinamento por mínimos quadrados dos parâmetros de rede. + +!!! note "Sobre este manual" + Esta página é apenas uma visão geral. Para instruções detalhadas sobre cada recurso, consulte as páginas dedicadas. + +## Principais recursos + +O PDIndexer oferece os seguintes recursos. + +| Recurso | Descrição | +| --- | --- | +| Exibição e comparação de perfis | Sobreponha e compare múltiplos perfis de difração. As escalas do eixo horizontal (\(2\theta\) / \(d\) / \(q\)) e do eixo vertical podem ser alternadas de forma flexível. | +| Comparação com cristais conhecidos | Calcule as linhas de difração de cristais conhecidos e sobreponha-as ao perfil observado para identificação. Consulte [Parâmetros do cristal](3-crystal-parameter.md) para detalhes. | +| Calibração com padrões | Usando equações de estado (EOS) como NaCl EOS e Pt EOS, estime a temperatura e a pressão a partir do volume da célula de um material padrão. Consulte [Equação de estado (EOS)](5-equation-of-states.md) para detalhes. | +| Ajuste de picos | Ajuste a posição, a largura total a meia altura (FWHM) e a intensidade dos picos de difração. Consulte [Ajuste de picos de difração](6-fitting-diffraction-peaks.md) para detalhes. | +| Refinamento de parâmetros de rede | Refine os parâmetros de rede a partir das posições dos picos por mínimos quadrados. O **Cell Finder** também pode pesquisar parâmetros de rede a partir das posições dos picos. | +| Análise sequencial | Processe em lote uma série de arquivos com o recurso **Análise sequencial**. Consulte [Análise sequencial](7-sequential-analysis.md) para detalhes. | +| Importação / exportação | Importe estruturas cristalinas de arquivos CIF e AMC e exporte para os formatos CSV, TSV e GSAS (Rietveld). | +| Carregamento automático | Monitore a área de transferência ou uma pasta para ler automaticamente perfis/cristais copiados de outros aplicativos (por exemplo, IPAnalyzer) ou arquivos recém-criados. | + +!!! tip "Dados suportados" + Uma ampla variedade de perfis pode ser manipulada, incluindo os de instrumentos de difração de raios X de pó, raios X de síncrotron (óptica de transmissão de Debye-Scherrer) e medições de tempo de voo (TOF) de nêutrons. + +## Licença + +Este software é distribuído sob a **Licença MIT** ([LICENSE.md](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md)). Qualquer pessoa é livre para usar este software gratuitamente, desde que as seguintes condições sejam aceitas. + +- Você pode livremente copiar, distribuir, modificar, redistribuir versões modificadas, usar comercialmente, vender por uma taxa ou usar o software de qualquer outra forma. +- Ao redistribuir, inclua o aviso de direitos autorais deste software e o texto completo desta licença no código-fonte ou em um arquivo de licença separado empacotado com o código-fonte. +- Este software não vem com nenhuma garantia. O autor não assume nenhuma responsabilidade por quaisquer problemas decorrentes do uso deste software. + +## Comentários + +Envie seus comentários e solicitações por meio das [Issues](https://github.com/seto77/PDIndexer/issues) do GitHub. O código-fonte está publicado em [github.com/seto77/PDIndexer](https://github.com/seto77/PDIndexer). + +## Instalação e requisitos de sistema + +O PDIndexer requer um sistema operacional Windows capaz de executar o **.NET Desktop Runtime 6.0 ou posterior**. Alguns recursos exigem recursos computacionais substanciais; multithreading e aceleração por GPU são usados para melhorar a velocidade. Para um uso confortável, recomenda-se um Windows 10/11 de 64 bits com 16 GB ou mais de memória e uma CPU de 8 núcleos ou superior. + +Para etapas detalhadas de instalação e requisitos de sistema, consulte [Runtime e instalação](appendix/runtime-and-installation.md). diff --git a/docs/src/pt/1-main-window.md b/docs/src/pt/1-main-window.md new file mode 100644 index 0000000..a40ebd5 --- /dev/null +++ b/docs/src/pt/1-main-window.md @@ -0,0 +1,150 @@ + +# Janela principal + +Ao iniciar o software, aparece a tela mostrada abaixo. A janela principal é composta pela **área de desenho do perfil** central, pela **barra de menus** e pela **barra de ferramentas (lista de funções)** na parte superior, pelo menu de abas próximo ao topo (`Eixo horizontal` / `Aparência & Perfil único/múltiplo`), pela **lista de perfis** no canto superior direito e pela **lista de cristais** no canto inferior direito. + +![A janela principal completa do PDIndexer](../assets/cap-pt-auto/FormMain.png) + +## Área de desenho do perfil + +Esta área ocupa a maior parte da janela e exibe os perfis marcados na lista de perfis. Quando um cristal está selecionado na lista de cristais, também são desenhadas linhas de difração nas posições dos picos de difração. + +### Operações do mouse + +| Operação | Ação | +| --- | --- | +| Arrastar com o botão esquerdo | Mover as linhas de difração (alterar os parâmetros de rede do cristal) | +| Arrastar com o botão direito | Ampliar | +| Clicar com o botão direito | Reduzir | +| Arrastar com o botão do meio | Deslocar a visualização (pan) | + +Os intervalos de desenho dos eixos horizontal e vertical podem ser alterados digitando valores diretamente nas caixas numéricas acima da área de desenho (`2θ:`, `d:`, `Int.:`, `q:` etc., cujos rótulos dependem do modo de eixo horizontal selecionado). + +!!! tip + O modo de exibição do eixo horizontal (ângulo, energia, espaçamento d etc.) é alternado na [aba `Eixo horizontal`](#horizontal-axis-tab). Esta é uma configuração apenas de exibição e não modifica os próprios dados do eixo horizontal do perfil. + +## Barra de ferramentas (lista de funções) + +Cada botão da barra de ferramentas alterna uma janela de análise dedicada. + +| Botão | Função | Ver | +| --- | --- | --- | +| `Parâmetro de cristal (C)` | Alterna a janela Parâmetro de cristal. | [Parâmetros do cristal](3-crystal-parameter.md) | +| `Parâmetro de perfil (P)` | Alterna a janela Parâmetro de perfil. | [Parâmetros do perfil](4-profile-parameter.md) | +| `Equação de estado (E)` | Alterna a janela Equação de estado para estimar a pressão a partir do volume da célula de um material padrão. | [Equações de estado](5-equation-of-states.md) | +| `Ajuste de picos de difração (F)` | Alterna a janela Ajuste de picos para ajustar picos de difração (posição, FWHM, intensidade). | [Ajuste de picos de difração](6-fitting-diffraction-peaks.md) | +| `Cell Finder` | Alterna a janela Cell Finder para pesquisar parâmetros de rede a partir das posições dos picos. | — | +| `Análise sequencial` | Alterna a janela Análise sequencial para o processamento em lote de uma série de arquivos. | [Análise sequencial](7-sequential-analysis.md) | +| `Atomic Position Finder` | Alterna a janela Atomic Position Finder para pesquisar posições atômicas a partir das intensidades de difração. | — | +| `LPO Analysis` | Alterna a janela de análise LPO (orientação preferencial de rede). | — | + +!!! note + As janelas principais também podem ser alternadas com atalhos de teclado: `Ctrl+Shift+C` (Parâmetro de cristal), `Ctrl+Shift+E` (Equação de estado), `Ctrl+Shift+F` (Parâmetro de ajuste) e `Ctrl+Shift+D` (alterar o modo de pico). + +## Barra de menus + +### Arquivo + +| Item | Descrição | +| --- | --- | +| `Ler perfil(is)` | Lê dados de perfil. Além do formato próprio deste software, `pdi` / `pdi2`, é possível ler o `csv` de saída do WinPIP, o `chi` de saída do Fit2D e assim por diante. A maioria dos arquivos armazenados como texto de ângulo-intensidade também pode ser lida. | +| `Salvar perfil(is)` | Salva todos os perfis carregados no formato `pdi2` deste software. | +| `Exportar o(s) perfil(is) selecionado(s)` | Exporta o(s) perfil(is) selecionado(s) como arquivo de dados separado por vírgula (CSV), separado por tabulação (TSV) ou GSAS (Rietveld). | +| `Carregar cristais (como nova lista)` | Carrega um arquivo de lista de cristais (extensão `xml`). A lista de cristais atual é descartada. | +| `Carregar cristais (e adicionar à lista atual)` | Carrega um arquivo de lista de cristais (extensão `xml`) e o acrescenta ao final da lista de cristais atual. | +| `Salvar cristais` | Salva a lista de cristais atual em um arquivo (extensão `xml`). | +| `Importar CIF, AMC...` | Importa um arquivo de dados de estrutura no formato `cif` ou `amc` e o adiciona à lista de cristais atual. | +| `Exportar o cristal selecionado para CIF` | Salva o cristal selecionado como arquivo de dados de estrutura no formato `cif`. | +| `Reverter cristais ao estado inicial` | Reverte a lista de cristais ao estado inicial (padrão). | +| `Configurar página` | Abre a caixa de diálogo de configuração de página para impressão. | +| `Visualizar impressão` | Mostra uma visualização de impressão do visualizador de perfis. | +| `Imprimir` | Imprime. O intervalo de impressão é o intervalo de ângulo e intensidade atual. | +| `Copiar para a área de transferência` | Copia o perfil atualmente desenhado para a área de transferência como dados de bitmap ou de metafile (vetorial). | +| `Salvar como Metafile` | Salva o perfil atualmente desenhado no formato metafile. O formato EMF (Enhanced Meta File) é suportado, e os arquivos `*.emf` salvos podem ser abertos no PowerPoint e no Word. | +| `Fechar` | Fecha o PDIndexer. | + +### Opções + +| Item | Descrição | +| --- | --- | +| `Dica de ferramenta` | Quando marcado, exibe as dicas de ferramenta na janela principal. | +| `Monitorar área de transferência` | Monitora a área de transferência e importa automaticamente dados de perfil/cristal copiados de outros aplicativos (por exemplo, o IPAnalyzer). | +| `Monitorar arquivo` | Monitora uma pasta especificada e lê automaticamente arquivos de perfil `.pdi` recém-criados. Escolha a pasta a monitorar na caixa de diálogo de seleção ou digitando o caminho diretamente. | +| `Limpar Registro (marcar e reiniciar)` | Quando marcado, limpa todas as configurações salvas no registro ao sair (reinicie para redefinir). | +| `Salvar a lista de cristais ao fechar` | Quando marcado, salva automaticamente a lista de cristais ao sair e a recarrega ao iniciar. | + +### Macro + +`Editor` abre a janela do editor de macros. Para detalhes sobre o recurso de macro do PDIndexer, consulte [Macro](8-macro.md). + +### Ajuda + +| Item | Descrição | +| --- | --- | +| `Sobre` | Exibe informações de copyright, versão e autor, além do histórico de versões. | +| `Atualizações do Programa` | Verifica online se há uma versão mais recente e, se houver, a baixa/instala. | +| `Dica` | Exibe dicas de uso (obsoleto). | +| `Ajuda (web)` | Exibe este manual. | + +### Language + +Alterna o idioma da interface. Atualmente há suporte para inglês (`English (need restart)`) e japonês (`Japanese (need restart)`). É necessário reiniciar após a troca. + +## Aba Eixo horizontal {#horizontal-axis-tab} + +A aba `Eixo horizontal` define o modo de exibição do eixo. As configurações aqui são apenas de exibição e não têm relação com os dados reais do eixo horizontal (as informações reais do eixo horizontal podem ser alteradas em [Parâmetros do perfil](4-profile-parameter.md)). Por isso, é possível alinhar o eixo horizontal para comparação mesmo quando fontes de raios X diferentes foram usadas. Por exemplo, mesmo que o perfil carregado tenha sido adquirido com a linha Cu Kα, ele pode ser exibido como se tivesse sido adquirido no comprimento de onda da linha Mo Kα. + +| Item | Descrição | +| --- | --- | +| `Após ler o perfil, alterar o eixo horizontal` | Quando marcado, alinha automaticamente as configurações do eixo horizontal às do perfil recém-carregado. | +| 2θ (degree) | Define o eixo horizontal como ângulo. Escolher o botão de opção `X-ray` fornece o ângulo de espalhamento para raios X; selecione uma fonte de raios X característica ou `Custom` na lista suspensa e especifique o comprimento de onda. Escolher o botão de opção `Electron` fornece o ângulo de espalhamento para elétrons; especificar a tensão de aceleração calcula o comprimento de onda corrigido relativisticamente. | +| Energy (eV) | Define o eixo horizontal como energia (unidade eV). Isso corresponde a um experimento de difração de raios X usando um detector EDX. Defina o ângulo de saída (take-off) do EDX adequadamente. | +| d-spacing (Å) | Define o eixo horizontal como espaçamento d (espaçamento dos planos de rede). | +| q | Define o eixo horizontal como a magnitude do vetor de espalhamento \( q \). | + +A relação entre o ângulo de espalhamento e o espaçamento d é dada pela lei de Bragg, sendo \( \lambda \) o comprimento de onda: + +$$ 2 d \sin\theta = n \lambda $$ + +## Aba Aparência & Perfil único/múltiplo + +A aba `Aparência & Perfil único/múltiplo` configura a aparência do desenho e a exibição de perfil único/múltiplo. + +### Configurações de escala e cor + +| Item | Descrição | +| --- | --- | +| `Linha de escala` | Seleciona se as linhas de escala (grade) devem ser exibidas. | +| `Barra de erro` | Exibe barras de erro quando os dados contêm informações de erro. | +| `Cor` | Define as cores de exibição, como `Cor de fundo`, `Linha de escala` e `Texto da escala`. | + +### Perfil único/múltiplo + +O modo que está marcado é o modo atual. + +| Item | Descrição | +| --- | --- | +| `Perfil único` | Modo de perfil único. Quando um perfil é carregado, ou enviado do IPAnalyzer pela área de transferência, o perfil antigo é excluído e o novo perfil é desenhado. | +| `Múltiplos perfis` | Modo de múltiplos perfis. Os novos perfis são carregados e sobrepostos aos existentes. | +| `Incremento de intensidade por perfil` | Define o deslocamento de intensidade entre os dados ao sobrepor vários conjuntos de dados. Isso serve apenas para manter a exibição legível; os dados reais não são modificados. | +| `Alterar cor automaticamente` | Quando marcado, altera automaticamente a cor de desenho dos perfis. | + +### Eixo vertical + +Especifica se o eixo vertical (intensidade) deve ser exibido como contagens brutas (`Contagens brutas`) ou como contagens por passo (`Contagens por passo (CPS)`). Também é possível especificar se o eixo vertical deve ser exibido em escala linear (`Linear`) ou logarítmica (`Logarítmico`). + +## Lista de perfis + +Exibe e seleciona os perfis carregados. Fica desabilitada no modo `Perfil único`. + +No modo de múltiplos perfis, os perfis carregados são mostrados como uma lista, e apenas os marcados são desenhados na área de desenho central. Configurações mais detalhadas do perfil são feitas marcando a caixa de seleção `Parâmetro de perfil` na parte inferior da caixa (consulte [Parâmetros do perfil](4-profile-parameter.md)). + +## Lista de cristais + +Exibe e configura a lista de cristais. Marcar uma entrada desenha linhas de difração nas posições dos picos de difração. Por padrão, cerca de 80 cristais vêm pré-registrados. + +!!! note "Linhas especiais" + - A primeira linha (linha 0) é o **Flexible Crystal** (fundo ciano), usado para desenhar linhas de difração arbitrárias. + - As linhas superiores (fundo rosa, por exemplo `NaCl EOS` e `Pt EOS`) são reservadas como materiais padrão para cálculos de equação de estado (EOS). + +Configurações mais detalhadas do cristal são feitas marcando a caixa de seleção `Parâmetro de cristal (C)` na parte inferior da caixa (consulte [Parâmetros do cristal](3-crystal-parameter.md)). `Marcar/Desmarcar todos` marca ou desmarca a lista de cristais inteira de uma só vez. diff --git a/docs/src/pt/2-pattern-profiles.md b/docs/src/pt/2-pattern-profiles.md new file mode 100644 index 0000000..678c585 --- /dev/null +++ b/docs/src/pt/2-pattern-profiles.md @@ -0,0 +1,95 @@ + +# Perfis de difração + +Esta página descreve os próprios "dados de perfil" (o conjunto de dados medido) que o PDIndexer manipula, e como carregá-los, exibi-los e exportá-los. O processamento aplicado após o carregamento — suavização, subtração de fundo e assim por diante — é feito na janela [Parâmetros do perfil](4-profile-parameter.md). Para a lista completa de extensões de arquivo suportadas, consulte [Formatos de arquivo](appendix/file-formats.md). + +![Janela principal do PDIndexer com um perfil no centro e as listas de perfis e de cristais à esquerda.](../assets/cap-pt-auto/FormMain.png) + +## O que é um perfil + +Um perfil é um conjunto de dados unidimensional de "eixo horizontal vs. intensidade" obtido de uma medição de difração de pó. O eixo horizontal é expresso de uma das seguintes formas, dependendo da geometria de medição: + +- \( 2\theta \) (ângulo de difração) para difração de dispersão angular (difração de raios X comum) +- Energia para medições de dispersão de energia (raios X brancos, detecção por SSD) +- Tempo de voo para o método de tempo de voo de nêutrons (TOF) +- Em todos os casos, os dados também podem ser tratados internamente após a conversão para o espaçamento de rede \( d \) ou o vetor de espalhamento \( q \) + +O eixo vertical é a intensidade de difração, que pode ser mostrada como `Raw Counts` ou `Count per Step (CPS)`, em escala linear ou logarítmica (consulte `Vertical Axis` na página [Janela principal](1-main-window.md)). + +## Formatos de entrada suportados + +`File ▸ Read profile(s)` carrega o formato nativo do PDIndexer, bem como a saída de outros programas e formatos de texto genéricos. + +| Extensão | Conteúdo | +| --- | --- | +| `pdi` / `pdi2` | Formato de perfil nativo do PDIndexer (inclui configurações de eixo e informações de processamento) | +| `csv` | Saída do WinPIP (separado por vírgula) | +| `chi` | Saída do Fit2D | +| `tsv` | Texto separado por tabulação | +| `ras` | Formato Rigaku (RAS) | +| `nxs` | Formato NeXus | +| `npd` / `xbm` / `rpt` (`rpf`) | Dados brutos de SSD (detector de estado sólido) | +| Outro texto | Qualquer texto de duas colunas de ângulo (ou valor d)–intensidade é geralmente legível | + +!!! note "Leitura de texto genérico" + Arquivos armazenados como texto de ângulo–intensidade geralmente podem ser lidos mesmo que não sejam um dos formatos padrão acima. Se o tipo de eixo horizontal ou o comprimento de onda/energia não puder ser determinado, especifique-os na caixa de diálogo `Data Converter` descrita abaixo. + +A especificação detalhada de cada formato está reunida em [Formatos de arquivo](appendix/file-formats.md). + +## Como carregar + +Os perfis podem ser carregados de várias maneiras. + +- **Menu** — `File ▸ Read profile(s)`. Vários arquivos podem ser selecionados de uma só vez. +- **Arrastar e soltar** — Solte arquivos do Explorer na janela principal. +- **Watch Clipboard** — Quando `Option ▸ Watch Clipboard` está ativado, perfis/cristais copiados de outros aplicativos (por exemplo, IPAnalyzer ou CSManager) são importados automaticamente. +- **Watch File** — Quando `Option ▸ Watch File` está ativado e uma pasta é escolhida com `Set Directory to the watch`, os arquivos de perfil `pdi` recém-criados nessa pasta são lidos automaticamente. Isso é conveniente para a exibição em tempo real durante uma medição contínua. + +!!! tip "Alinhar o eixo horizontal automaticamente" + Marcar `After reading profile, change horizontal axis` faz com que a exibição do eixo horizontal mude para corresponder ao perfil recém-carregado imediatamente após sua leitura. + +## Modo Single Profile vs. Multi Profiles + +Alterne o modo de exibição com `Single/Multi Profile` no lado direito da janela principal. + +- **`Single Profile`** — Carregar um novo perfil substitui os dados anteriores; apenas um perfil é mostrado de cada vez. +- **`Multi Profiles`** — Os perfis carregados são sobrepostos. Use `Increasing intensity by a profile` para deslocar levemente a intensidade de cada perfil, de modo que várias curvas fiquem mais fáceis de distinguir. Ativar `Change automatically color` atribui automaticamente uma cor de desenho a cada perfil. + +## Lista de verificação de perfis + +A lista `Profile` no lado esquerdo da janela principal mostra todos os perfis carregados. + +- Apenas os perfis marcados são desenhados no visualizador central. Use `Check/Uncheck all` para alterná-los todos de uma vez. +- Clique na coluna `Color` para alterar a cor de desenho de cada perfil. +- Reordene as entradas na lista para ajustar a ordem de desenho da sobreposição. +- A lista fica desativada no modo Single Profile e mostra vários perfis no modo Multi Profiles. + +Configurações de perfil mais detalhadas (nome, estilo de linha, suavização, subtração de fundo, correção de eixo, operações de perfil e assim por diante) são feitas na janela [Parâmetros do perfil](4-profile-parameter.md), aberta ao marcar a caixa de seleção `Profile Parameter` abaixo da lista. + +## Caixa de diálogo Data Converter + +Quando você carrega um arquivo de texto genérico cujo tipo de eixo horizontal não pode ser determinado, ou dados brutos de SSD (dispersão de energia), a caixa de diálogo `Data Converter` abre para que você possa especificar o eixo horizontal dos dados que estão sendo lidos e seus parâmetros associados. + +![Caixa de diálogo Data Converter com configurações de eixo horizontal, tempo de exposição e opções de EDX.](../assets/cap-pt-auto/FormDataConverter.png) + +A caixa de diálogo define os seguintes itens. + +| Item | Conteúdo | +| --- | --- | +| Configuração do eixo horizontal | Especifique o tipo de eixo horizontal dos dados (comprimento de onda/energia de raios X, 2θ, comprimento/ângulo de TOF de nêutrons, etc.) e os parâmetros de fonte correspondentes. | +| `Exposure time (per step)` | Tempo de exposição (medição) por passo de dados, em segundos. É usado para a conversão de CPS; valores ≤ 0 são tratados como 1. | +| `Deconvolution` | A remoção de Kα2 foi movida para o formulário [Parâmetros do perfil](4-profile-parameter.md). Para removê-la, selecione Kα1 como a fonte de raios X. | +| `Low energy cutoff` em `For SSD data` | Descarta o lado de baixa energia do espectro de EDX abaixo do limiar (eV) à direita. | + +Quando o tipo de eixo horizontal é de dispersão de energia (raios X brancos, EDX), insira os coeficientes de calibração de energia de `E = a₀ + a₁ n + a₂ n²` (E: energia em eV, n: número do canal) para converter os números de canal em energia. Clique em `OK` para aplicar as configurações e converter os dados, ou em `Cancel` para abortar a importação. + +## Exportação de perfis + +- **`File ▸ Save profile(s)`** — Salva todos os perfis carregados no formato nativo `pdi2` do PDIndexer. As configurações de eixo e as informações de processamento são preservadas. +- **`File ▸ Export the selected profile(s)`** — Exporta o(s) perfil(is) selecionado(s) em um dos seguintes formatos: + - `as CSV (comma separated values) file` — separado por vírgula (ângulo, intensidade) + - `as TSV (tab separated values) file` — separado por tabulação + - `as GSAS file` — formato de dados GSAS (Rietveld) + +!!! note "Salvar a figura" + Para salvar a figura renderizada em vez dos dados de perfil, use `File ▸ Copy to Clipboard` ou `File ▸ Save as Metafile` (EMF). EMF é um formato vetorial que pode ser importado no PowerPoint e no Word. diff --git a/docs/src/pt/3-crystal-parameter.md b/docs/src/pt/3-crystal-parameter.md new file mode 100644 index 0000000..ec7212d --- /dev/null +++ b/docs/src/pt/3-crystal-parameter.md @@ -0,0 +1,223 @@ + +# Parâmetros do cristal + +Clicar no ícone `Parâmetro do cristal` na barra de ferramentas da janela principal abre a subjanela mostrada abaixo. Aqui você define quais linhas de difração dos cristais serão exibidas e como esses picos são desenhados. Um banco de dados de cristais para buscar e importar estruturas está integrado à parte inferior da janela. + +![A janela Parâmetros do cristal](../assets/cap-pt-auto/FormCrystal.png) + +A janela é dividida em quatro áreas principais. + +| Área | Finalidade | +| --- | --- | +| `Opções de peak de difração` | Como as linhas de difração são exibidas | +| `Lista de cristais` | Uma lista de verificação de cristais compartilhada com a janela principal | +| `Informações do cristal` | Parâmetros detalhados do cristal selecionado (em abas) | +| `Banco de dados de cristais` | Busca e importação baseadas no AMCSD | + +--- + +## Opções de peak de difração + +Configura a exibição das linhas de difração. + +### Mostrar peaks sobre os perfis + +Seleciona se as linhas de difração são desenhadas sobrepostas aos dados do perfil. + +### Calcular razão de intensidade {#calculate-intensity-ratio} + +Seleciona se as intensidades de difração (suas razões) são calculadas a partir dos dados estruturais. + +!!! note + Se as posições atômicas não tiverem sido inseridas, as intensidades não são calculadas, independentemente do estado da caixa de seleção. Consulte a [aba Info. de átomos](#atom-info-tab) para inserir os dados atômicos. + +### Intensidade escalável + +Seleciona se todas as linhas de difração podem ser escalonadas globalmente sem alterar suas razões de intensidade relativas. + +### Mostrar peaks sob o perfil + +Seleciona se os picos de difração são desenhados abaixo do perfil. + +#### Altura do peak + +Define a altura, em pixels (`pixel`), dos picos desenhados abaixo do perfil. + +### Combinar peaks adjacentes + +Seleciona se as intensidades de picos que, embora sejam cristalograficamente não equivalentes, têm valores de 2θ quase idênticos ou exatamente idênticos, devem ser combinadas. + +Por exemplo, no sistema cúbico os planos (333) e (115) são não equivalentes, mas têm exatamente o mesmo espaçamento d, de modo que se sobrepõem na observação. Marcar esta caixa permite exibir a intensidade combinada deles. + +| Item | Descrição | +| --- | --- | +| `Limiar de ângulo` | Quão próximos os picos devem estar para serem combinados, indicado em graus (`°`). | +| `Limiar de energia` | Para dados de dispersão de energia, o intervalo de combinação indicado em energia (`eV`). | + +!!! tip + O manual antigo indicava o limiar em ångströms, mas a versão atual o especifica em graus (`°`) ou em energia (`eV`), dependendo do tipo de eixo horizontal. + +### Ocultar peaks abaixo de + +Seleciona se picos que são fracos demais em comparação com a reflexão mais intensa devem ser removidos. O corte é indicado como uma razão relativa à linha mais intensa (`rel.%`). + +### Mostrar índices dos peaks + +Seleciona quais cristais têm os índices de suas linhas de difração (índices de Miller) rotulados. + +| Opção | Alvo | +| --- | --- | +| `todos os cristais marcados` | Todos os cristais marcados | +| `apenas o cristal selecionado` | Apenas o cristal atualmente selecionado na lista | + +--- + +## Lista de cristais + +![A lista de cristais](../assets/cap-pt-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.png) + +Isto mostra as mesmas informações que a lista de verificação de perfis na janela principal. Os cristais marcados têm suas linhas de difração desenhadas na janela principal. Cada linha mostra uma caixa de seleção (`Marcar`), uma cor de desenho (`Cor do peak`) e o nome do cristal (`Cristal`). + +### Botões de seta para cima/baixo (↑ / ↓) + +Alteram a ordem dos cristais. + +!!! note + As linhas de 1 a 6 são reservadas para a equação de estado (EOS) e não podem ser reordenadas. Consulte [Equação de estado](5-equation-of-states.md) para mais detalhes. + +### Adicionar + +Adiciona à lista, como uma nova entrada, o cristal configurado na área Informações do cristal, à direita (descrita abaixo). + +### Substituir + +Substitui o cristal atualmente selecionado por aquele configurado na área Informações do cristal, à direita. + +### Excluir + +Remove o cristal atualmente selecionado da lista. + +### Excluir tudo + +Remove todos os cristais da lista. + +--- + +## Informações do cristal {#crystal-information} + +![O controle Informações do cristal](../assets/cap-pt-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageBasicInfo.png) + +Edita e exibe informações detalhadas do cristal selecionado em várias abas. As abas principais são: + +| Aba | Conteúdo | +| --- | --- | +| `Info. básica` | Parâmetros de rede, sistema cristalino, grupo espacial e outras informações básicas | +| `Info. de átomos` | Tipos de átomos, ocupações, coordenadas e fatores de temperatura | +| `Ref.` | Informações de referência da publicação de origem, autores e assim por diante | +| `EOS` | Configurações da equação de estado para compressão e expansão térmica | + +### Aba Info. básica + +Define informações básicas, como os parâmetros de rede (a, b, c, α, β, γ), o sistema cristalino e o grupo espacial. Escolher um grupo espacial restringe automaticamente os parâmetros de rede editáveis e os graus de liberdade das coordenadas atômicas. + +!!! tip + Clicar com o botão direito em um campo de parâmetro de rede exibe um menu que restaura os parâmetros de rede aos valores que tinham na inicialização do aplicativo (ou no momento em que a estrutura foi importada do banco de dados). Isso é útil quando você quer retornar aos valores de referência originais após alterá-los por meio do ajuste. + +### Aba Info. de átomos {#atom-info-tab} + +![A aba Info. de átomos](../assets/cap-pt-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageAtom.png) + +Define o elemento, a ocupação, as coordenadas fracionárias e os fatores de temperatura isotrópicos/anisotrópicos de cada átomo. Quando as posições atômicas são inseridas aqui, as intensidades de difração podem ser calculadas por meio de [Calcular razão de intensidade](#calculate-intensity-ratio). + +### Aba Ref. + +![A aba Ref.](../assets/cap-pt-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageReference.png) + +Guarda informações de referência, como o título da publicação, o nome da revista e os autores que são a fonte da estrutura cristalina. Estruturas importadas do banco de dados de cristais têm essas informações preenchidas automaticamente. + +### Aba EOS + +![A aba EOS](../assets/cap-pt-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageEOS.png) + +Define a equação de estado (EOS) por cristal, que governa como os parâmetros de rede mudam com a pressão e a temperatura. Os principais campos de entrada são: + +| Campo | Descrição | +| --- | --- | +| `Use EOS` | Habilita o cálculo de pressão por EOS para este cristal. | +| `T0` / `Temperature` | Temperatura de referência / medida. | +| `V0` | Volume de referência da célula unitária. | +| `K0`, `K'0` | Módulo de compressibilidade isotérmico e sua derivada em relação à pressão. | +| Forma isotérmica | `BM3` (Birch-Murnaghan de terceira ordem, padrão) / `BM4` / `Vinet` / `AP2` / `Keane`. | +| Pressão térmica | `Mie-Grüneisen` (padrão; parâmetros \( \gamma_0, \theta_0, q \)) / `T-dependence K0&V0`. | + +Consulte [Equação de estado](5-equation-of-states.md) para as fórmulas e as definições dos símbolos. + +--- + +## Banco de dados de cristais + +![O banco de dados de cristais](../assets/cap-pt-auto/FormCrystal.splitContainer1.groupBox4.crystalDatabaseControl.png) + +Fornece funções de busca e importação para mais de 20.000 estruturas cristalinas. Este banco de dados é baseado no American Mineralogist Crystal Structure Database (AMCSD). + +!!! warning "Citação" + Ao usar estes dados cristalinos, leia atentamente e não deixe de citar a seguinte referência. + + > Downs, R.T. and Hall-Wallace, M. (2003) The American Mineralogist Crystal Structure Database. *American Mineralogist* **88**, 247-250. + +### Tabela + +Lista os cristais contidos no banco de dados. Se condições de busca forem inseridas, apenas os cristais que as satisfazem são exibidos. + +Selecionar qualquer cristal na tabela transfere suas informações para [Informações do cristal](#crystal-information). Para adicioná-lo à lista de cristais, pressione o botão `Adicionar` ou `Substituir` na área Lista de cristais. + +### Opções de busca + +![Opções de busca](../assets/cap-pt-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.png) + +Insira as condições de busca. Após inseri-las, pressione o botão `Pesquisar` ou a tecla Enter. Cada condição pode ser habilitada ou desabilitada com sua caixa de seleção. + +#### Nome + +Insira o nome do cristal. + +#### Elementos + +![Busca por elemento e parâmetros de célula](../assets/cap-pt-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxCellParameter.png) + +Pressionar o botão `Tabela Periódica` abre uma janela separada onde você escolhe os elementos a buscar. Cada botão de elemento alterna seu estado a cada vez que você o pressiona. + +Os botões no topo da janela alternam o estado de todos os elementos de uma só vez. + +| Botão | Significado | +| --- | --- | +| `may or not include` | O elemento pode ou não estar presente (remove todas as restrições de elemento). | +| `must include` | Deve incluir (apenas cristais que contêm todos os elementos especificados são mantidos). | +| `must exclude` | Deve excluir (cristais que contêm qualquer um dos elementos especificados são removidos). | + +!!! tip + Marcar `Ignorar fator de dispersão` permite buscar sem levar em conta os fatores de espalhamento. + +#### Referência + +Insira o título da publicação, o nome da revista ou o nome do autor. + +#### Sistema Cristalino + +Busca especificando o sistema cristalino. + +#### Parâm. célula + +Insira os parâmetros de rede e a tolerância permitida. + +#### Distância d + +![Busca por espaçamento d](../assets/cap-pt-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDspacing.png) + +Insira o espaçamento d de uma reflexão intensa e a tolerância permitida. + +#### Densidade + +![Busca por densidade](../assets/cap-pt-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDensity.png) + +Insira a densidade e a tolerância permitida. diff --git a/docs/src/pt/4-profile-parameter.md b/docs/src/pt/4-profile-parameter.md new file mode 100644 index 0000000..59f9538 --- /dev/null +++ b/docs/src/pt/4-profile-parameter.md @@ -0,0 +1,167 @@ + +# Parâmetros do perfil + +Ao clicar no ícone `Profile parameter` na janela principal, esta subjanela é aberta. Aqui você faz ajustes detalhados nos perfis carregados e aplica diversos processamentos numéricos. + +![Janela inteira de Parâmetros do perfil](../assets/cap-pt-auto/FormProfileSetting.png) + +O lado esquerdo da janela contém a [Lista de verificação de perfis](#profile), e o lado direito é dividido em três páginas em abas — [Processamento de perfil](#profile-processing), [Configuração de eixo](#axis-setting) e [Operador de perfil](#profile-operator). Cada etapa de processamento pode ser ativada/desativada com uma caixa de seleção e é aplicada em ordem, de cima para baixo. + +!!! note + As configurações feitas nesta janela são refletidas nos perfis da [janela principal](1-main-window.md) em tempo real. Para configurações do lado do cristal, como a unidade do eixo horizontal e os rótulos de índice das linhas de difração, consulte [Crystal Parameter](3-crystal-parameter.md). + +--- + +## Lista de verificação de perfis {#profile} + +A lista no lado esquerdo da janela mostra as mesmas informações que a Lista de verificação de perfis na janela principal. Selecionar um perfil na lista o torna o alvo do processamento e das configurações no lado direito da janela. + +| Item | Descrição | +| --- | --- | +| `↑` `↓` (botões de seta para cima/baixo) | Alteram a ordem dos perfis na lista. | +| `Delete` | Exclui o perfil selecionado. | +| `Delete all` | Exclui todos os perfis. | + +Na área `Basic property` abaixo da lista, você edita os atributos básicos do perfil selecionado. + +| Item | Descrição | +| --- | --- | +| `Line Color` | Clique para alterar a cor de desenho do perfil selecionado. | +| `Line Width` | Define a espessura da linha do perfil (`pt`). | +| `Profile Name` | Define o nome do perfil. | +| `Comment` | Um campo de comentário de formato livre. | + +--- + +## Processamento de perfil {#profile-processing} + +Na aba `Profile processing` você aplica diversos processamentos numéricos ao perfil selecionado. As etapas 1–7 podem ser habilitadas de forma independente com uma caixa de seleção, e as habilitadas são aplicadas em ordem numérica. + +### 1. Deslocamento de 2θ {#two-theta-offset} + +![Painel de deslocamento de 2θ](../assets/cap-pt-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelTwoThetaOffset.png) + +`1. 2θ offeset (for angle-dispersive diffractmetry)` corrige o ângulo de dados dispersivos em ângulo. A expressão de correção é uma função quadrática de \( \tan\theta \). + +$$ \Delta(2\theta) = a_0 + a_1 \tan\theta + a_2 \tan^2\theta $$ + +Se o perfil contiver um padrão interno (uma amostra com parâmetros de rede conhecidos), pressione o botão `Calibration using an internal standard` e siga as mensagens; os coeficientes da função quadrática são então determinados automaticamente. Na caixa de diálogo de calibração, as posições de pico observadas são correspondidas às posições de pico teóricas do padrão, e os coeficientes são ajustados. + +![Caixa de diálogo de calibração de 2θ](../assets/cap-pt-auto/FormTwoThetaCalibration.png) + +O botão `Reset` reinicia os coeficientes de deslocamento que você definiu. + +!!! tip + Padrões internos são comumente materiais com parâmetros de rede determinados com precisão, como Si ou LaB₆. Após a calibração, os valores de 2θ corrigidos são usados diretamente em toda a análise subsequente. + +### 2. Máscara e interpolação {#mask} + +![Painel de máscara e interpolação](../assets/cap-pt-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelMaskingMode.png) + +`2. Mask and Interpolation` mascara um intervalo angular especificado (ou intervalo de energia) e interpola o perfil usando as intensidades fora do intervalo mascarado. + +| Item | Descrição | +| --- | --- | +| `Set Masking range` | Especifica o intervalo do eixo horizontal a mascarar. | +| `Point No.` | Especifica o número de pontos de extremidade (de cada lado) usados para interpolação. | +| `Polynomial order` | Especifica a ordem do polinômio usado para interpolação. | +| `Save Masking Ranges` / `Read Masking Ranges` | Salva os intervalos de mascaramento configurados em um arquivo, ou os lê de volta. | +| `Delete` / `Delete all` | Exclui um intervalo de mascaramento individual, ou todos eles. | + +### 3. Suavização {#smoothing} + +![Painel de suavização](../assets/cap-pt-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelSmoothing.png) + +`3. Smoothing` aplica suavização ao perfil selecionado. O algoritmo de suavização é o método `Savitzky-Golay`. + +Neste método, para cada posição \(x\) de interesse, um ajuste por mínimos quadrados com um polinômio de grau `Order` é realizado sobre os dados dentro de \(\pm\) `Point No.` desse ponto, e o valor da função resultante \(F(x)\) é adotado como a nova intensidade nessa posição \(x\). + +!!! note + Quando `Order` \(= 1\), a suavização de Savitzky–Golay é equivalente a uma simples média móvel. Aumentar `Order` preserva melhor as formas dos picos, enquanto aumentar `Point No.` intensifica a suavização. + +### 4. Filtro passa-banda {#bandpass} + +![Painel de filtro passa-banda](../assets/cap-pt-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBandPassFilter.png) + +`4. Bandpass filter` usa uma transformada de Fourier (FFT) para cortar componentes acima ou abaixo de frequências especificadas. + +| Item | Descrição | +| --- | --- | +| `Cut high-freq. over` | Remove componentes com frequência mais alta que o valor especificado (reduz o ruído de alta frequência). | +| `Cut low-freq. under` | Remove componentes com frequência mais baixa que o valor especificado (remove um fundo que varia lentamente). | + +### 5. Remover Kα2 {#remove-ka2} + +`5. Remove Kα2 (if Kα1 is used as X-ray source)`: se o perfil selecionado foi medido com raios X nos quais Kα1 e Kα2 não estão separados, e foi carregado especificando Kα1, marcar esta opção remove a intensidade de difração originada por Kα2. + +!!! warning + Este processamento só é eficaz quando Kα1 é selecionado como fonte de raios X. Verifique e configure a unidade do eixo horizontal e o tipo de radiação na aba [Configuração de eixo](#axis-setting). + +### 6. Fundo {#background} + +![Painel de subtração de fundo](../assets/cap-pt-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBackgroundSubtraction.png) + +`6. Background` subtrai o fundo do perfil. Há dois métodos. + +#### B-Spline curve + +Pressionar `Auto Detect` calcula e subtrai o fundo automaticamente. Com `Point No.` você define o número máximo de pontos de controle de fundo a procurar automaticamente. + +Você também pode alterar os pontos de controle manualmente. Arraste com o mouse os pontos de controle redondos desenhados na janela principal para criar uma curva apropriada. + +#### Reference + +Você pode especificar outro perfil como o fundo do perfil selecionado. Marcar `Show background profile` exibe o perfil que está sendo usado como fundo. + +!!! note + A subtração de fundo (etapa 6) é excluída da aplicação em massa realizada pelo botão `Apply for all profiles` descrito abaixo. + +### 7. Normalizar intensidade {#normalize} + +![Painel de normalização de intensidade](../assets/cap-pt-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelNormarizeIntensity.png) + +`7. Normarize intensity` normaliza o perfil de modo que a `Average` ou o `Maximum` sobre um intervalo especificado do eixo horizontal se torne uma intensidade especificada. + +| Item | Descrição | +| --- | --- | +| `Average` / `Maximum` | Escolha se a média ou o máximo dentro do intervalo é usado como referência. | +| `intensity between` | Especifica o intervalo alvo do eixo horizontal. | +| `to` | Especifica o valor de intensidade alvo após a normalização. | + +### Botão Apply for all profiles {#apply-all} + +O botão `Apply for all profiles (without background setting)` aplica as configurações das etapas 1–7, **excluindo 6. Background**, a todos os perfis de uma só vez. + +--- + +## Configuração de eixo {#axis-setting} + +Na aba `Axis setting` você altera a unidade do eixo horizontal, o tipo de radiação (feixe incidente) e a energia do feixe incidente do perfil selecionado. + +| Item | Descrição | +| --- | --- | +| `Horizontal axis setting` | Altera a unidade atual do eixo horizontal (`horizontal unit`). Com `Shift` você também pode deslocar todo o eixo horizontal. | +| `Exposure Time` | Define o tempo de exposição (`sec.`) usado no modo CPS (`(for CPS mode)`). | +| `Vertical axis setting` | Configurações relacionadas ao eixo vertical. | + +!!! note + A configuração de eixo aqui altera as informações físicas que o próprio perfil mantém (unidade, tipo de radiação, energia). Diferentemente da transformação de eixo apenas para exibição na janela principal, ela afeta como os próprios dados são interpretados. Como o tipo de radiação e a energia influenciam diretamente o cálculo das posições das linhas de difração, defina os valores corretos. + +--- + +## Operador de perfil {#profile-operator} + +Na aba `Profile Operator` você realiza a média de múltiplos perfis e operações aritméticas entre perfis. + +Após especificar os perfis alvo do cálculo e a operação que deseja realizar, pressione o botão `Calculate`; o resultado é adicionado como um novo perfil. + +| Modo | Descrição | +| --- | --- | +| `Average` | Faz a média de múltiplos perfis. | +| `Profile and value` | Opera entre um perfil e um valor escalar. | +| `Two profiles` | Realiza uma operação aritmética (como adição) entre dois perfis. | + +Com `Output name of the profile` você pode especificar o nome do perfil gerado (o padrão é `Result #01`). + +!!! tip + Isso pode ser usado, por exemplo, para fazer a média de várias medições e melhorar a razão S/N, ou para tomar a diferença de dois perfis a fim de extrair a mudança entre eles. diff --git a/docs/src/pt/5-equation-of-states.md b/docs/src/pt/5-equation-of-states.md new file mode 100644 index 0000000..417ae8c --- /dev/null +++ b/docs/src/pt/5-equation-of-states.md @@ -0,0 +1,690 @@ + +# Equações de estado + +Ao clicar no ícone `Equation of States` na barra de ferramentas da janela principal, abre-se a janela mostrada abaixo. Esta ferramenta calcula a pressão a partir da equação de estado (EOS) de um material padrão. + +![Janela completa de Equações de estado](../assets/cap-pt-auto/FormEOS.png) + +Em experimentos de alta pressão, um material padrão (marcador de pressão) é carregado junto com a amostra para servir de referência de pressão. A pressão é então obtida a partir do parâmetro de rede (volume) medido do marcador e de sua equação de estado conhecida. Esta ferramenta realiza esse cálculo. + +## Como usar + +1. Use as caixas de seleção na parte superior da janela para selecionar o(s) material(is) padrão para os quais deseja determinar a pressão. +2. Para cada material selecionado, o resultado calculado (pressão) é exibido na parte inferior da janela. +3. Você pode calcular a pressão inserindo diretamente os parâmetros de rede (`a`, `a0`) ou o volume (`V`, `V0`). +4. Ao arrastar uma linha de difração na janela principal, seu valor é imediatamente refletido no cálculo da EOS. + +!!! note "Relação com a lista de cristais" + Os materiais padrão correspondem aos cristais mostrados como linhas rosa na lista de cristais. Cerca de 10 materiais são fornecidos por padrão: ouro (Au), platina (Pt), NaCl-B1, NaCl-B2, periclásio (MgO), corindo (Al2O3), argônio (Ar), rênio (Re), molibdênio (Mo), chumbo (Pb) e outros. + +## Materiais padrão suportados + +Os materiais padrão que podem ser selecionados com as caixas de seleção na parte superior da janela estão listados abaixo. Cada material fornece várias equações de estado de diferentes pesquisadores (referências), e os resultados de cada entrada selecionada são exibidos individualmente. + +| Material padrão | Descrição | +| --- | --- | +| `Au (Gold)` | Ouro | +| `Pt (Platinum)` | Platina | +| `NaCl (B1)` | Cloreto de sódio (estrutura B1, tipo sal-gema) | +| `NaCl (B2)` | Cloreto de sódio (estrutura B2, tipo CsCl) | +| `MgO (Periclase)` | Óxido de magnésio (periclásio) | +| `Al2O3 (Corundum)` | Óxido de alumínio (corindo) | +| `Ar` | Argônio | +| `Re` | Rênio | +| `Mo` | Molibdênio | +| `Pb` | Chumbo | +| `hBN` | Nitreto de boro hexagonal | + +## Parâmetros de entrada + +O `groupBox` de cada material permite inserir ou ler os seguintes valores. + +| Item | Descrição | +| --- | --- | +| `a` / `V` | Parâmetro de rede ou volume medido. Atualizado automaticamente ao arrastar uma linha de difração na janela principal. | +| `a0` / `V0` | Parâmetro de rede ou volume em condições ambientes (de referência). | +| `Temperature` | Temperatura da amostra. Usada por equações de estado que incluem pressão térmica (EOS de alta temperatura). | +| `T0` | Temperatura de referência. Usada junto com `Temperature` para aplicar a correção de pressão térmica. | + +!!! tip "Equações de estado dependentes da temperatura" + Algumas referências suportam equações de estado de alta temperatura que incluem pressão térmica. Ao inserir `Temperature` e `T0` de acordo com suas condições experimentais, você obtém uma pressão que inclui a correção de temperatura. Formulações baseadas no modelo Mie-Grüneisen(-Debye), como as formas Vinet/BM de `Sakai+(11)`, enquadram-se nessa categoria. + +## Referências por material + +O `groupBox` de cada material lista várias equações de estado de diferentes referências, e a pressão calculada por cada fórmula é exibida simultaneamente. Você pode compará-las e escolher a referência que melhor se adequa ao seu estudo ou às suas condições de medição. Exemplos representativos são mostrados abaixo. + +### Ouro + +![Lista de referências de equações de estado para o ouro](../assets/cap-pt-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxGold.png) + +Para o ouro (`Au (Gold)`), estão disponíveis equações de estado como `Yokoo (09)`, `Matsui (09)`, `Holmes (89)`, `Jamieson (82)` e `Fratanduono (21)`. + +### NaCl (estrutura B1) + +![Lista de referências de equações de estado para NaCl-B1](../assets/cap-pt-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxNaClB1.png) + +Para `NaCl (B1)`, estão disponíveis equações de estado como `Brown (99)`, `Sakai+` e `Matsui (12)`. + +### Periclásio (MgO) + +![Lista de referências de equações de estado para o periclásio MgO](../assets/cap-pt-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxPericlase.png) + +Para `MgO (Periclase)`, estão disponíveis equações de estado como `Tange (09) BM`, `Tange (09) Vinet`, `Aizawa (06)`, `Dewaele (00)` e `Jackson (98)`. + +!!! note "Outros materiais" + A platina (`Pt (Platinum)`: `Fratanduono (21)`, `Holmes (89)` etc.), o `NaCl (B2)` (`Sakai (02)`, `Ueda+(08)` etc.), o corindo (`Al2O3 (Corundum)`: `Sata (02)` etc.), o `Ar` (`Dubrovinsky (98)`, `Ross et al. (86)`, `Jephcoat (98)` etc.), o `Re` (`Zha et al. (04)` etc.), o `Mo` (`Zhao+(00)`, `Huang+(16) MGD` etc.) e o `Pb` (`Strässle+(14)` etc.) oferecem, de modo semelhante, a escolha entre várias referências. + +## Teoria das equações de estado + +A equação de estado \( P = P(V, T) \) expressa a relação entre pressão, volume e temperatura de uma substância; o papel desta ferramenta é obter a pressão \( P \) a partir do volume medido \( V \). A pressão é calculada como a soma de um **termo de compressão isotérmica** \( P_\text{st}(V) \) na temperatura de referência e um **termo de pressão térmica** \( \Delta P_\text{th} \) devido à diferença de temperatura. + +$$P(V, T) = P_\text{st}(V) + \Delta P_\text{th}(V, T)$$ + +As fórmulas gerais abaixo são o arcabouço comum que este formulário usa para calcular a pressão de cada material padrão; cada fonte ou insere parâmetros publicados neste arcabouço ou usa uma equação específica da fonte (veja [Fórmulas por fonte](#per-source) abaixo para os detalhes). Para a aba de EOS por cristal do controle Crystal Information, veja [Parâmetros do cristal](3-crystal-parameter.md). + +### Símbolos + +| Símbolo | Significado | +| --- | --- | +| \( V_0,\ V \) | volume da célula unitária no estado de referência / medido | +| \( K_0 \) | módulo de compressibilidade isotérmica na temperatura e volume de referência | +| \( K_0' \) | derivada de \( K_0 \) em relação à pressão | +| \( K_0'' \) | segunda derivada de \( K_0 \) em relação à pressão (usada em BM4) | +| \( T_0,\ T \) | temperatura de referência / medida | +| \( \gamma_0 \) | parâmetro de Grüneisen no volume de referência | +| \( \theta_0 \) | temperatura de Debye no volume de referência | +| \( q \) | dependência do parâmetro de Grüneisen com o volume | +| \( n \) | átomos por unidade de fórmula | +| \( R \) | constante dos gases | + +### Termo de compressão isotérmica \( P_\text{st}(V) \) + +Seja a razão de compressão \( x = V_0/V \). + +**Birch-Murnaghan de terceira ordem (BM3, padrão)** + +$$P_\text{st} = \tfrac{3}{2}K_0\left(x^{7/3} - x^{5/3}\right)\left[1 + \tfrac{3}{4}(K_0' - 4)\left(x^{2/3} - 1\right)\right]$$ + +**Vinet**: com \( y = (V/V_0)^{1/3} \), + +$$P_\text{st} = 3K_0\,\frac{1-y}{y^2}\,\exp\!\left[\tfrac{3}{2}(K_0' - 1)(1 - y)\right]$$ + +A equação de Birch-Murnaghan de quarta ordem (**BM4**, adicionando termos de ordem superior envolvendo \( K_0'' \)), e as equações **AP2** e **Keane** também estão disponíveis. + +### Termo de pressão térmica \( \Delta P_\text{th}(V, T) \) + +**Modelo Mie-Grüneisen-Debye (padrão)**: com o volume molar \( V_m \) (referência \( V_{m0} \)), o parâmetro de Grüneisen e a temperatura de Debye são + +$$\gamma = \gamma_0\left(\frac{V_m}{V_{m0}}\right)^{q},\qquad \theta = \theta_0\exp\!\left[\frac{\gamma_0 - \gamma}{q}\right]$$ + +e a pressão térmica é + +$$\Delta P_\text{th} = \frac{\gamma}{V_m}\Bigl[E_\text{th}(T,\theta) - E_\text{th}(T_0,\theta)\Bigr]$$ + +onde \( E_\text{th} \) é a energia interna de Debye + +$$E_\text{th}(T,\theta) = 9nRT\left(\frac{T}{\theta}\right)^3\int_0^{\theta/T}\frac{t^3}{e^t - 1}\,dt.$$ + +**Modelo T-dependence K0&V0**: o módulo de compressibilidade e o volume de referência são tratados como funções da temperatura, com \( K_{T0} = K_0 + (\partial K/\partial T)(T - T_0) \) e um volume de referência corrigido pela temperatura \( V_0(T) \) obtido integrando a expansividade térmica \( \alpha(T) = A\times10^{-5} + B\times10^{-9}\,T + C/T^2 \); estes são então substituídos nas equações isotérmicas acima. + +Os valores específicos dos parâmetros e o contexto da EOS publicada de cada material também estão resumidos na página explicativa do autor. + +- [Notas sobre equações de estado (EOS)](https://yseto.net/misc/misc-4/misc-4-1) + +## Fórmulas por fonte {#per-source} + +Para cada material padrão, a pressão é calculada de uma de três maneiras por fonte: + +1. **Fórmula geral + parâmetros publicados**: combinar o termo isotérmico BM3 / BM4 / Vinet com a pressão térmica Mie-Grüneisen-Debye, inserindo os valores publicados da fonte. +2. **Forma fechada específica da fonte**: uma fórmula específica daquela fonte (indicada onde se aplica). +3. **Interpolação de uma tabela P-V-T publicada**: não uma equação analítica, mas uma interpolação por spline cúbica em dois estágios (ao longo da compressão, depois da temperatura) dos dados tabulados de pressão-volume-temperatura da fonte. + +As fontes que o FormEOS exibe para cada material estão listadas abaixo (os parâmetros são os valores publicados codificados na implementação; K0 em GPa, temperatura em K, razão de volume V/V0). Para as formas de BM3/BM4/Vinet/Mie-Grüneisen-Debye, veja a seção anterior. + +### Ouro (Au) + +| Fonte | Modelo | Parâmetros principais | +| --- | --- | --- | +| Jamieson82 | spline de uma tabela P-V-T | compressão x=1−V/V0, T=200–1500 K | +| Anderson89 | BM3 + termo térmico linear | K0=166.65, K0'=5.4823, ∂K/∂T=−0.0115 | +| Sim02 | BM3 + Mie-Grüneisen-Debye | K0=167, K0'=5.0; θ0=170, γ0=2.97, q=1.0, n=1 | +| Tsuchiya03 | spline de uma tabela P-V-T | T=300–2500 K | +| Yokoo09 | spline de uma tabela P-V-T | T=0–3000 K | +| Fratanduono21 | Vinet (isotérmico) | K0=170.09, K0'=5.880 | + +Termo térmico de Anderson89: $\Delta P_\text{th} = \left[0.00714 + (\partial K/\partial T)\ln(V_0/V)\right](T-300)$. + +### Platina (Pt) + +| Fonte | Modelo | Parâmetros principais | +| --- | --- | --- | +| Jamieson82 | spline de uma tabela P-V-T | T=200–1500 K | +| Holmes89 | Vinet (isotérmico) + termo térmico linear | K0=266, K0'=5.81, αT=0.261 | +| Matsui09 | Vinet + Mie-Grüneisen-Debye + termo eletrônico Pel | K0=273, K0'=5.20; θ0=230, γ0=2.70, q=1.10 | +| Yokoo09 | spline de uma tabela P-V-T | T=0–3000 K | +| Fratanduono21 | Vinet (isotérmico) | K0=259.7, K0'=5.839 | + +Termo térmico de Holmes89: $\Delta P_\text{th} = \alpha_T K_0 (T-300)/10000$. A pressão eletrônica $P_\text{el}$ de Matsui09 é um polinômio cúbico na temperatura (~0.04 GPa na referência de 300 K). + +### Argônio (Ar) + +| Fonte | Modelo | Parâmetros principais | +| --- | --- | --- | +| Ross86 | spline de uma tabela P-V (isoterma de 273 K) | volume molar [cm³/mol] interpolado | +| Jephcoat98 | BM3 + Mie-Grüneisen-Debye | K0=3.03, K0'=7.24; θ0=93.3, γ0=0.5, T0=4 K | + +Jephcoat98 faz γ linear no volume: $\gamma = \gamma_0 + \gamma_1 (V/V_0)$ (γ1=2.20, θ fixo em θ0). + +### Óxido de magnésio (MgO) + +| Fonte | Modelo | Parâmetros principais | +| --- | --- | --- | +| Jackson98 | BM3 + Mie-Grüneisen-Debye | K0=162.5, K0'=4.13; θ0=673, γ0=1.41, q=1.3, n=2 | +| Dewaele00 | BM3 + Mie-Grüneisen-Debye | K0=161, K0'=3.94; θ0=800, γ0=1.45, q=0.8, n=2 | +| Aizawa06 | BM3 + Mie-Grüneisen-Debye | K0=160, K0'=4.15; θ0=773, γ0=1.41, q=0.7, n=2 | +| Tange09 Vinet | Vinet + térmico de Tange | K0=160.63, K0'=4.367; θ0=761, γ0=1.442, a=0.138, b=5.4 | +| Tange09 BM | BM3 + térmico de Tange | K0=160.64, K0'=4.221; θ0=761, γ0=1.431, a=0.29, b=3.5 | + +O termo térmico de Tange usa uma dependência do volume $\gamma=\gamma_0\left[1+a\left((V/V_0)^{b}-1\right)\right]$ e aproxima a energia interna de Debye por um polinômio em θ/T. + +### Cloreto de sódio NaCl (estrutura B2) + +| Fonte | Modelo | Parâmetros principais | +| --- | --- | --- | +| Sata02 (escala Pt) | forma fechada Decker/Sata | Pr=31.14, Kr=143.5, V0=27.17 ų | +| Sata02 (escala MgO) | forma fechada Decker/Sata | Pr=32.15, Kr=141.0, V0=27.17 ų | +| Ueda08 | Vinet + termo térmico linear | K0=28.45, K0'=5.16; térmico 0.00468(T−300) | +| Sakai11 BM | BM3 (isotérmico) | K0=47.00, K0'=4.10, V0=37.73 ų | +| Sakai11 Vinet | Vinet (isotérmico) | K0=40.40, K0'=5.04, V0=37.73 ų | + +Forma de Sata: $P = P_r (V/V_0)^{-2/3}\exp\!\left[-(3K_r/P_r-2)\left((V/V_0)^{1/3}-1\right)\right]$. + +### Cloreto de sódio NaCl (estrutura B1) + +| Fonte | Modelo | Parâmetros principais | +| --- | --- | --- | +| Brown99 | spline de uma tabela P-V-T | T=300–1200 K | +| Matsui12 | BM4 + Mie-Grüneisen-Debye | K0=23.7, K0'=5.14, K0''=−0.392; θ0=279, γ0=1.56, q=0.96, n=2 | +| Skelton84 | spline de uma tabela P-V-T (deformação linear 1−a/a0) | T=0–298 K | + +### Corindo Al2O3 + +| Fonte | Modelo | Parâmetros principais | +| --- | --- | --- | +| Dubrovinsky98 | BM3 (K0, V0 corrigidos pela temperatura) | K0=258, K0'=4.88, ∂K/∂T=−0.020; expansão térmica a=2.6e−5, b=1.81e−9, c=−0.67 | + +BM3 é avaliado com $K_T=258+(\partial K/\partial T)(T-300)$ e o $V_0(T)=V_0\exp\!\left[a(T-T_0)+\tfrac{b}{2}(T^2-T_0^2)-c(1/T-1/T_0)\right]$ termicamente expandido. + +### Rênio (Re) + +| Fonte | Modelo | Parâmetros principais | +| --- | --- | --- | +| Zha04 | spline de uma tabela P-V-T | x=1−V/V0=0–0.20, T=300–3000 K | +| Anz | Vinet (isotérmico) | K0=352.6, K0'=4.56, V0=29.467 ų | +| Sakai | Vinet (isotérmico) | K0=358, K0'=4.8, V0=29.47 ų | +| Dub | BM4 (isotérmico) | K0=342, K0'=6.15, K0''=−0.029, V0=29.46 ų | + +### Molibdênio (Mo) + +| Fonte | Modelo | Parâmetros principais | +| --- | --- | --- | +| Huang16 | BM3 + Mie-Grüneisen-Debye | K0=255, K0'=4.25; θ0=470, γ0=2.01, q=0.6, n=1, z=2 | +| Zhao00 | BM4 + correção de expansão térmica (T-dependence) | K0=268, K0'=3.81, K0''=−0.0141, ∂K/∂T=−0.0213; expansão térmica A=1.31e−5, B=11.2e−9 | + +Zhao00 avalia BM4 com $K_{T0}=K_0+(\partial K/\partial T)(T-T_0)$ e um $V_0(T)$ corrigido termicamente. + +### Chumbo (Pb) + +| Fonte | Modelo | Parâmetros principais | +| --- | --- | --- | +| Strassle14 | Vinet (K0, K0', a0 interpolados pela temperatura) | B(T), B'(T), a0(T) interpolados linearmente de tabelas medidas (B/B' de 0–300 K, a0 de 0–310 K) | + +## Páginas relacionadas + +- Para o registro de cristais e a exibição da lista de cristais, veja páginas relacionadas como [Informações do perfil](4-profile-parameter.md). + + + +## Tabelas P–V–T usadas para interpolação por spline {#pvt-tables} + +Entre as fontes listadas em [Fórmulas por fonte](#per-source), algumas não têm equação de forma fechada e, em vez disso, obtêm a pressão **interpolando por spline uma tabela P–V–T publicada**. Essas tabelas não estão incluídas na página explicativa externa ([yseto.net](https://yseto.net/misc/misc-4/misc-4-1)), então os dados brutos usados pela implementação são reproduzidos literalmente abaixo (fonte: `EOS.cs` / `FormEOS.cs`). + +**Procedimento de interpolação**: para cada coluna de temperatura, constrói-se uma spline cúbica ao longo da compressão \( x \) (geralmente \( x = 1 - V/V_0 \); para Skelton, a deformação linear \( x = 1 - a/a_0 \)) e avalia-se no \( x \) desejado; as pressões resultantes são então interpoladas por spline cúbica ao longo da temperatura \( T \) até a temperatura desejada (spline em dois estágios). Células em branco indicam valores ausentes nos dados da fonte (não usados na interpolação). As pressões estão em GPa, salvo indicação em contrário. + + +??? note "Ouro (Au) — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -2.28 | -1.52 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.11 | 3.88 | 4.66 | 5.43 | 6.2 | 6.98 | 7.75 | + | -0.005 | -1.51 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.1 | 3.88 | 4.65 | 5.42 | 6.2 | 6.97 | 7.75 | 8.52 | + | 0 | -0.7 | 0.05 | 0.82 | 1.59 | 2.36 | 3.13 | 3.9 | 4.68 | 5.45 | 6.23 | 7 | 7.77 | 8.55 | 9.32 | + | 0.005 | 0.13 | 0.89 | 1.65 | 2.42 | 3.19 | 3.96 | 4.74 | 5.51 | 6.28 | 7.06 | 7.83 | 8.61 | 9.38 | 10.16 | + | 0.01 | 1 | 1.75 | 2.52 | 3.29 | 4.06 | 4.83 | 5.6 | 6.38 | 7.15 | 7.92 | 8.7 | 9.47 | 10.25 | 11.02 | + | 0.015 | 1.9 | 2.65 | 3.42 | 4.19 | 4.96 | 5.73 | 6.5 | 7.27 | 8.05 | 8.82 | 9.6 | 10.37 | 11.14 | 11.92 | + | 0.02 | 2.83 | 3.59 | 4.35 | 5.12 | 5.89 | 6.66 | 7.44 | 8.21 | 8.98 | 9.76 | 10.53 | 11.3 | 12.08 | 12.85 | + | 0.025 | 3.8 | 4.56 | 5.32 | 6.09 | 6.86 | 7.63 | 8.4 | 9.18 | 9.95 | 10.72 | 11.5 | 12.27 | 13.05 | 13.82 | + | 0.03 | 4.81 | 5.56 | 6.33 | 7.09 | 7.86 | 8.64 | 9.41 | 10.18 | 10.96 | 11.73 | 12.5 | 13.28 | 14.05 | 14.83 | + | 0.035 | 5.85 | 6.61 | 7.37 | 8.14 | 8.91 | 9.68 | 10.45 | 11.22 | 12 | 12.77 | 13.54 | 14.32 | 15.09 | 15.87 | + | 0.04 | 6.94 | 7.69 | 8.45 | 9.22 | 9.99 | 10.76 | 11.53 | 12.3 | 13.08 | 13.85 | 14.62 | 15.4 | 16.17 | 16.95 | + | 0.045 | 8.06 | 8.81 | 9.57 | 10.34 | 11.11 | 11.88 | 12.65 | 13.42 | 14.2 | 14.97 | 15.74 | 16.52 | 17.29 | 18.07 | + | 0.05 | 9.22 | 9.97 | 10.73 | 11.5 | 12.27 | 13.04 | 13.81 | 14.58 | 15.36 | 16.13 | 16.9 | 17.68 | 18.45 | 19.23 | + | 0.055 | 10.42 | 11.17 | 11.93 | 12.7 | 13.47 | 14.24 | 15.01 | 15.78 | 16.56 | 17.33 | 18.1 | 18.88 | 19.65 | 20.43 | + | 0.06 | 11.66 | 12.41 | 13.17 | 13.94 | 14.71 | 15.48 | 16.25 | 17.02 | 17.8 | 18.57 | 19.34 | 20.12 | 20.89 | 21.67 | + | 0.065 | 12.95 | 13.7 | 14.46 | 15.22 | 15.99 | 16.76 | 17.54 | 18.31 | 19.08 | 19.86 | 20.63 | 21.4 | 22.18 | 22.95 | + | 0.07 | 14.28 | 15.03 | 15.79 | 16.55 | 17.32 | 18.09 | 18.86 | 19.64 | 20.41 | 21.18 | 21.96 | 22.73 | 23.5 | 24.28 | + | 0.075 | 15.65 | 16.4 | 17.16 | 17.93 | 18.69 | 19.47 | 20.24 | 21.01 | 21.78 | 22.56 | 23.33 | 24.1 | 24.88 | 25.65 | + | 0.08 | 17.07 | 17.82 | 18.58 | 19.34 | 20.11 | 20.88 | 21.66 | 22.43 | 23.2 | 23.97 | 24.75 | 25.52 | 26.29 | 27.07 | + | 0.085 | 18.54 | 19.28 | 20.04 | 20.81 | 21.58 | 22.35 | 23.12 | 23.89 | 24.66 | 25.44 | 26.21 | 26.98 | 27.76 | 28.53 | + | 0.09 | 20.05 | 20.8 | 21.56 | 22.32 | 23.09 | 23.86 | 24.63 | 25.4 | 26.17 | 26.95 | 27.72 | 28.5 | 29.27 | 30.04 | + | 0.095 | 21.61 | 22.36 | 23.11 | 23.88 | 24.65 | 25.42 | 26.19 | 26.96 | 27.73 | 28.51 | 29.28 | 30.05 | 30.83 | 31.6 | + | 0.1 | 23.22 | 23.96 | 24.72 | 25.49 | 26.25 | 27.02 | 27.8 | 28.57 | 29.34 | 30.11 | 30.89 | 31.66 | 32.43 | 33.21 | + | 0.105 | 24.88 | 25.62 | 26.38 | 27.14 | 27.91 | 28.68 | 29.45 | 30.22 | 31 | 31.77 | 32.54 | 33.32 | 34.09 | 34.86 | + | 0.11 | 26.59 | 27.33 | 28.09 | 28.85 | 29.62 | 30.39 | 31.16 | 31.93 | 32.7 | 33.47 | 34.25 | 35.02 | 35.79 | 36.57 | + | 0.115 | 28.35 | 29.09 | 29.84 | 30.61 | 31.37 | 32.14 | 32.91 | 33.69 | 34.46 | 35.23 | 36 | 36.78 | 37.55 | 38.32 | + | 0.12 | 30.18 | 30.92 | 31.67 | 32.43 | 33.2 | 33.97 | 34.74 | 35.51 | 36.28 | 37.06 | 37.83 | 38.6 | 39.38 | 40.15 | + | 0.125 | 32.01 | 32.74 | 33.5 | 34.26 | 35.02 | 35.79 | 36.56 | 37.34 | 38.11 | 38.88 | 39.65 | 40.43 | 41.2 | 41.97 | + | 0.13 | 33.89 | 34.62 | 35.37 | 36.14 | 36.9 | 37.67 | 38.44 | 39.21 | 39.99 | 40.76 | 41.53 | 42.3 | 43.08 | 43.85 | + | 0.135 | 35.82 | 36.56 | 37.31 | 38.07 | 38.84 | 39.61 | 40.38 | 41.15 | 41.92 | 42.69 | 43.46 | 44.24 | 45.01 | 45.78 | + | 0.14 | 37.82 | 38.55 | 39.3 | 40.06 | 40.83 | 41.6 | 42.37 | 43.14 | 43.91 | 44.68 | 45.45 | 46.23 | 47 | 47.77 | + | 0.145 | 39.87 | 40.6 | 41.35 | 42.11 | 42.88 | 43.65 | 44.42 | 45.19 | 45.96 | 46.73 | 47.5 | 48.28 | 49.05 | 49.82 | + | 0.15 | 41.98 | 42.71 | 43.46 | 44.22 | 44.99 | 45.76 | 46.53 | 47.3 | 48.07 | 48.84 | 49.61 | 50.39 | 51.16 | 51.93 | + | 0.155 | 44.16 | 44.89 | 45.64 | 46.4 | 47.16 | 47.93 | 48.7 | 49.47 | 50.24 | 51.01 | 51.79 | 52.56 | 53.33 | 54.11 | + | 0.16 | 46.4 | 47.13 | 47.88 | 48.63 | 49.4 | 50.17 | 50.94 | 51.71 | 52.48 | 53.25 | 54.02 | 54.8 | 55.57 | 56.34 | + | 0.165 | 48.71 | 49.43 | 50.18 | 50.94 | 51.7 | 52.47 | 53.24 | 54.01 | 54.78 | 55.55 | 56.33 | 57.1 | 57.87 | 58.64 | + | 0.17 | 51.08 | 51.8 | 52.55 | 53.31 | 54.07 | 54.84 | 55.61 | 56.38 | 57.15 | 57.92 | 58.7 | 59.47 | 60.24 | 61.02 | + | 0.175 | 53.53 | 54.25 | 54.99 | 55.75 | 56.52 | 57.28 | 58.05 | 58.82 | 59.59 | 60.36 | 61.14 | 61.91 | 62.68 | 63.46 | + | 0.18 | 56.04 | 56.76 | 57.51 | 58.27 | 59.03 | 59.8 | 60.56 | 61.33 | 62.11 | 62.88 | 63.65 | 64.42 | 65.19 | 65.97 | + | 0.185 | 58.64 | 59.35 | 60.1 | 60.85 | 61.62 | 62.38 | 63.15 | 63.92 | 64.69 | 65.46 | 66.24 | 67.01 | 67.78 | 68.55 | + | 0.19 | 61.3 | 62.02 | 62.76 | 63.52 | 64.28 | 65.05 | 65.82 | 66.59 | 67.36 | 68.13 | 68.9 | 69.67 | 70.44 | 71.22 | + | 0.195 | 64.05 | 64.76 | 65.51 | 66.26 | 67.02 | 67.79 | 68.56 | 69.33 | 70.1 | 70.87 | 71.64 | 72.41 | 73.19 | 73.96 | + | 0.2 | 66.88 | 67.59 | 68.33 | 69.09 | 69.85 | 70.61 | 71.38 | 72.15 | 72.92 | 73.69 | 74.46 | 75.24 | 76.01 | 76.78 | + | 0.205 | 69.79 | 70.5 | 71.24 | 71.99 | 72.76 | 73.52 | 74.29 | 75.06 | 75.83 | 76.6 | 77.37 | 78.14 | 78.92 | 79.69 | + | 0.21 | 72.79 | 73.49 | 74.23 | 74.99 | 75.75 | 76.51 | 77.28 | 78.05 | 78.82 | 79.59 | 80.36 | 81.14 | 81.91 | 82.68 | + | 0.215 | 75.87 | 76.58 | 77.32 | 78.07 | 78.83 | 79.6 | 80.36 | 81.13 | 81.9 | 82.67 | 83.44 | 84.22 | 84.99 | 85.76 | + | 0.22 | 79.05 | 79.76 | 80.49 | 81.25 | 82.01 | 82.77 | 83.54 | 84.3 | 85.07 | 85.85 | 86.62 | 87.39 | 88.16 | 88.93 | + | 0.225 | 82.32 | 83.03 | 83.76 | 84.51 | 85.27 | 86.04 | 86.8 | 87.57 | 88.34 | 89.11 | 89.88 | 90.66 | 91.43 | 92.2 | + + +??? note "Ouro (Au) — Tsuchiya (2003)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | + |---|---|---|---|---|---|---| + | 0 | 0 | 1.52 | 5.35 | 9.19 | 13.04 | 16.88 | + | 0.02 | 3.55 | 5.04 | 8.78 | 12.54 | 16.29 | 20.05 | + | 0.04 | 7.68 | 9.13 | 12.79 | 16.45 | 20.12 | 23.79 | + | 0.06 | 12.42 | 13.83 | 17.4 | 20.98 | 24.56 | 28.14 | + | 0.08 | 17.86 | 19.23 | 22.71 | 26.2 | 29.7 | 33.19 | + | 0.1 | 24.12 | 25.46 | 28.85 | 32.25 | 35.66 | 39.07 | + | 0.12 | 31.3 | 32.6 | 35.9 | 39.22 | 42.54 | 45.86 | + | 0.14 | 39.52 | 40.78 | 43.99 | 47.22 | 50.45 | 53.68 | + | 0.16 | 48.94 | 50.17 | 53.29 | 56.43 | 59.58 | 62.72 | + | 0.18 | 59.76 | 60.95 | 63.98 | 67.03 | 70.09 | 73.15 | + | 0.2 | 72.11 | 73.26 | 76.21 | 79.18 | 82.14 | 85.11 | + | 0.22 | 86.36 | 87.48 | 90.34 | 93.22 | 96.1 | 98.98 | + | 0.24 | 102.65 | 103.73 | 106.5 | 109.29 | 112.08 | 114.88 | + | 0.26 | 121.38 | 122.42 | 125.1 | 127.8 | 130.51 | 133.21 | + | 0.28 | 142.98 | 143.99 | 146.58 | 149.19 | 151.81 | 154.43 | + | 0.3 | 167.77 | 168.74 | 171.24 | 173.77 | 176.3 | 178.83 | + | 0.32 | 196.48 | 197.41 | 199.83 | 202.26 | 204.7 | 207.15 | + | 0.34 | 229.56 | 230.45 | 232.78 | 235.13 | 237.49 | 239.84 | + + +??? note "Ouro (Au) — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.73 | 0 | 1.42 | 4.99 | 8.58 | 12.18 | | | + | 0.02 | 1.92 | 3.59 | 4.98 | 8.49 | 12.02 | 15.56 | | | + | 0.04 | 6.08 | 7.7 | 9.07 | 12.53 | 16 | 19.48 | 22.99 | | + | 0.06 | 10.83 | 12.41 | 13.76 | 17.16 | 20.59 | 24.02 | 27.47 | | + | 0.08 | 16.26 | 17.8 | 19.13 | 22.49 | 25.87 | 29.26 | 32.67 | 36.1 | + | 0.1 | 22.46 | 23.96 | 25.27 | 28.59 | 31.93 | 35.29 | 38.66 | 42.06 | + | 0.12 | 29.55 | 31.01 | 32.3 | 35.59 | 38.91 | 42.23 | 45.58 | 48.94 | + | 0.14 | 37.65 | 39.07 | 40.36 | 43.62 | 46.91 | 50.21 | 53.53 | 56.87 | + | 0.16 | 46.93 | 48.31 | 49.59 | 52.83 | 56.1 | 59.39 | 62.69 | 66.01 | + | 0.18 | 57.55 | 58.9 | 60.17 | 63.4 | 66.66 | 69.93 | 73.22 | 76.53 | + | 0.2 | 69.73 | 71.05 | 72.31 | 75.54 | 78.79 | 82.06 | 85.34 | 88.65 | + | 0.22 | 83.71 | 85.01 | 86.27 | 89.49 | 92.74 | 96.01 | 99.3 | 102.61 | + | 0.24 | 99.8 | 101.07 | 102.33 | 105.56 | 108.82 | 112.1 | 115.39 | 118.71 | + | 0.26 | 118.34 | 119.58 | 120.84 | 124.08 | 127.36 | 130.65 | 133.96 | 137.3 | + | 0.28 | 139.75 | 140.96 | 142.23 | 145.49 | 148.78 | 152.1 | 155.43 | 158.79 | + | 0.3 | 164.52 | 165.71 | 166.98 | 170.26 | 173.59 | 176.93 | 180.3 | 183.68 | + | 0.32 | 193.25 | 194.42 | 195.7 | 199.01 | 202.37 | 205.75 | 209.16 | 212.58 | + | 0.34 | 226.67 | 227.82 | 229.1 | 232.46 | 235.86 | 239.29 | 242.74 | 246.2 | + | 0.36 | 265.66 | 266.78 | 268.08 | 271.48 | 274.93 | 278.41 | 281.91 | 285.44 | + | 0.38 | 311.29 | 312.39 | 313.7 | 317.15 | 320.66 | 324.2 | 327.77 | 331.35 | + | 0.4 | 364.87 | 365.95 | 367.27 | 370.78 | 374.37 | 377.98 | 381.61 | 385.26 | + + +??? note "Platina (Pt) — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -3.2 | -2.56 | -1.92 | -1.26 | -0.61 | 0.04 | 0.7 | 1.36 | 2.01 | 2.67 | 3.33 | 3.98 | 4.64 | 5.3 | + | -0.005 | -1.92 | -1.28 | -0.63 | 0.02 | 0.67 | 1.33 | 1.98 | 2.64 | 3.3 | 3.95 | 4.61 | 5.27 | 5.92 | 6.58 | + | 0 | -0.59 | 0.05 | 0.69 | 1.34 | 2 | 2.65 | 3.31 | 3.96 | 4.62 | 5.28 | 5.93 | 6.59 | 7.25 | 7.91 | + | 0.005 | 0.78 | 1.41 | 2.06 | 2.71 | 3.37 | 4.02 | 4.68 | 5.33 | 5.99 | 6.65 | 7.3 | 7.96 | 8.62 | 9.27 | + | 0.01 | 2.19 | 2.83 | 3.47 | 4.12 | 4.78 | 5.43 | 6.09 | 6.74 | 7.4 | 8.06 | 8.72 | 9.37 | 10.03 | 10.69 | + | 0.015 | 3.65 | 4.29 | 4.93 | 5.58 | 6.24 | 6.89 | 7.55 | 8.2 | 8.86 | 9.52 | 10.17 | 10.83 | 11.49 | 12.15 | + | 0.02 | 5.16 | 5.79 | 6.44 | 7.09 | 7.74 | 8.4 | 9.05 | 9.71 | 10.36 | 11.02 | 11.68 | 12.34 | 12.99 | 13.65 | + | 0.025 | 6.71 | 7.35 | 7.99 | 8.64 | 9.3 | 9.95 | 10.61 | 11.26 | 11.92 | 12.58 | 13.23 | 13.89 | 14.55 | 15.2 | + | 0.03 | 8.32 | 8.95 | 9.6 | 10.25 | 10.9 | 11.55 | 12.21 | 12.87 | 13.52 | 14.18 | 14.84 | 15.49 | 16.15 | 16.81 | + | 0.035 | 9.97 | 10.61 | 11.25 | 11.9 | 12.56 | 13.21 | 13.87 | 14.52 | 15.18 | 15.83 | 16.49 | 17.15 | 17.81 | 18.46 | + | 0.04 | 11.68 | 12.32 | 12.96 | 13.61 | 14.26 | 14.92 | 15.57 | 16.23 | 16.89 | 17.54 | 18.2 | 18.86 | 19.51 | 20.17 | + | 0.045 | 13.45 | 14.08 | 14.73 | 15.38 | 16.03 | 16.68 | 17.34 | 17.99 | 18.65 | 19.31 | 19.96 | 20.62 | 21.28 | 21.93 | + | 0.05 | 15.27 | 15.9 | 16.55 | 17.2 | 17.85 | 18.5 | 19.16 | 19.81 | 20.47 | 21.13 | 21.78 | 22.44 | 23.1 | 23.75 | + | 0.055 | 17.15 | 17.78 | 18.43 | 19.07 | 19.73 | 20.38 | 21.04 | 21.69 | 22.35 | 23 | 23.66 | 24.32 | 24.98 | 25.63 | + | 0.06 | 19.09 | 19.72 | 20.36 | 21.01 | 21.67 | 22.32 | 22.97 | 23.63 | 24.29 | 24.94 | 25.6 | 26.26 | 26.91 | 27.57 | + | 0.065 | 21.09 | 21.72 | 22.37 | 23.01 | 23.67 | 24.32 | 24.98 | 25.63 | 26.29 | 26.94 | 27.6 | 28.26 | 28.91 | 29.57 | + | 0.07 | 23.16 | 23.79 | 24.43 | 25.08 | 25.73 | 26.39 | 27.04 | 27.7 | 28.35 | 29.01 | 29.67 | 30.32 | 30.98 | 31.64 | + | 0.075 | 25.29 | 25.92 | 26.56 | 27.21 | 27.86 | 28.52 | 29.17 | 29.83 | 30.48 | 31.14 | 31.8 | 32.45 | 33.11 | 33.77 | + | 0.08 | 27.49 | 28.12 | 28.76 | 29.41 | 30.06 | 30.72 | 31.37 | 32.03 | 32.68 | 33.34 | 34 | 34.65 | 35.31 | 35.97 | + | 0.085 | 29.77 | 30.39 | 31.03 | 31.68 | 32.33 | 32.99 | 33.64 | 34.3 | 34.95 | 35.61 | 36.27 | 36.92 | 37.58 | 38.24 | + | 0.09 | 32.11 | 32.74 | 33.38 | 34.03 | 34.68 | 35.33 | 35.98 | 36.64 | 37.3 | 37.95 | 38.61 | 39.27 | 39.92 | 40.58 | + | 0.095 | 34.53 | 35.16 | 35.8 | 36.44 | 37.1 | 37.75 | 38.4 | 39.06 | 39.71 | 40.37 | 41.03 | 41.68 | 42.34 | 43 | + | 0.1 | 37.03 | 37.65 | 38.29 | 38.94 | 39.59 | 40.25 | 40.9 | 41.55 | 42.21 | 42.87 | 43.52 | 44.18 | 44.84 | 45.49 | + | 0.105 | 39.61 | 40.23 | 40.87 | 41.52 | 42.17 | 42.82 | 43.48 | 44.13 | 44.79 | 45.44 | 46.1 | 46.76 | 47.41 | 48.07 | + | 0.11 | 42.27 | 42.89 | 43.53 | 44.18 | 44.83 | 45.48 | 46.14 | 46.79 | 47.45 | 48.1 | 48.76 | 49.42 | 50.07 | 50.73 | + | 0.115 | 45.02 | 45.64 | 46.28 | 46.93 | 47.58 | 48.23 | 48.88 | 49.54 | 50.19 | 50.85 | 51.51 | 52.16 | 52.82 | 53.48 | + | 0.12 | 47.85 | 48.48 | 49.11 | 49.76 | 50.41 | 51.06 | 51.72 | 52.37 | 53.03 | 53.68 | 54.34 | 55 | 55.65 | 56.31 | + | 0.125 | 50.78 | 51.4 | 52.04 | 52.69 | 53.34 | 53.99 | 54.64 | 55.3 | 55.95 | 56.61 | 57.27 | 57.92 | 58.58 | 59.24 | + | 0.13 | 53.81 | 54.43 | 55.07 | 55.71 | 56.36 | 57.01 | 57.67 | 58.32 | 58.98 | 59.63 | 60.29 | 60.95 | 61.6 | 62.26 | + | 0.135 | 56.93 | 57.55 | 58.19 | 58.83 | 59.48 | 60.13 | 60.79 | 61.44 | 62.1 | 62.75 | 63.41 | 64.07 | 64.72 | 65.38 | + | 0.14 | 60.16 | 60.77 | 61.41 | 62.06 | 62.71 | 63.36 | 64.01 | 64.67 | 65.32 | 65.98 | 66.63 | 67.29 | 67.95 | 68.6 | + | 0.145 | 63.49 | 64.1 | 64.74 | 65.39 | 66.04 | 66.69 | 67.34 | 68 | 68.65 | 69.31 | 69.96 | 70.62 | 71.28 | 71.93 | + | 0.15 | 66.93 | 67.54 | 68.18 | 68.83 | 69.47 | 70.13 | 70.78 | 71.43 | 72.09 | 72.74 | 73.4 | 74.06 | 74.71 | 75.37 | + | 0.155 | 70.48 | 71.1 | 71.73 | 72.38 | 73.03 | 73.68 | 74.33 | 74.99 | 75.64 | 76.3 | 76.95 | 77.61 | 78.27 | 78.92 | + | 0.16 | 74.16 | 74.77 | 75.4 | 76.05 | 76.7 | 77.35 | 78 | 78.66 | 79.31 | 79.97 | 80.62 | 81.28 | 81.94 | 82.59 | + | 0.165 | 77.95 | 78.56 | 79.2 | 79.84 | 80.49 | 81.14 | 81.79 | 82.45 | 83.1 | 83.76 | 84.41 | 85.07 | 85.73 | 86.38 | + | 0.17 | 81.87 | 82.48 | 83.12 | 83.76 | 84.41 | 85.06 | 85.71 | 86.37 | 87.02 | 87.68 | 88.33 | 88.99 | 89.65 | 90.3 | + | 0.175 | 85.93 | 86.54 | 87.17 | 87.81 | 88.46 | 89.11 | 89.76 | 90.42 | 91.07 | 91.73 | 92.38 | 93.04 | 93.7 | 94.35 | + | 0.18 | 90.11 | 90.72 | 91.36 | 92 | 92.65 | 93.3 | 93.95 | 94.6 | 95.26 | 95.91 | 96.57 | 97.23 | 97.88 | 98.54 | + + +??? note "Platina (Pt) — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.76 | 0 | 1.52 | 5.37 | 9.25 | 13.15 | 17.09 | 21.06 | + | 0.02 | 4.18 | 5.89 | 7.38 | 11.16 | 14.97 | 18.81 | 22.67 | 26.57 | + | 0.04 | 10.9 | 12.55 | 14.02 | 17.74 | 21.49 | 25.27 | 29.07 | 32.92 | + | 0.06 | 18.48 | 20.09 | 21.53 | 25.2 | 28.91 | 32.63 | 36.39 | 40.18 | + | 0.08 | 27.06 | 28.62 | 30.04 | 33.67 | 37.33 | 41.02 | 44.73 | 48.48 | + | 0.1 | 36.76 | 38.28 | 39.68 | 43.28 | 46.9 | 50.56 | 54.24 | 57.96 | + | 0.12 | 47.73 | 49.21 | 50.61 | 54.18 | 57.78 | 61.4 | 65.06 | 68.76 | + | 0.14 | 60.16 | 61.61 | 63 | 66.54 | 70.13 | 73.74 | 77.38 | 81.06 | + | 0.16 | 74.26 | 75.68 | 77.06 | 80.59 | 84.17 | 87.77 | 91.41 | 95.08 | + | 0.18 | 90.28 | 91.66 | 93.04 | 96.57 | 100.14 | 103.74 | 107.38 | 111.05 | + | 0.2 | 108.48 | 109.85 | 111.22 | 114.75 | 118.33 | 121.94 | 125.58 | 129.26 | + | 0.22 | 129.22 | 130.56 | 131.93 | 135.48 | 139.07 | 142.7 | 146.35 | 150.05 | + | 0.24 | 152.88 | 154.2 | 155.57 | 159.14 | 162.75 | 166.4 | 170.08 | 173.8 | + | 0.26 | 179.94 | 181.23 | 182.61 | 186.2 | 189.84 | 193.52 | 197.24 | 200.98 | + | 0.28 | 210.93 | 212.2 | 213.59 | 217.21 | 220.9 | 224.61 | 228.37 | 232.15 | + | 0.3 | 246.53 | 247.77 | 249.17 | 252.83 | 256.56 | 260.33 | 264.13 | 267.97 | + | 0.32 | 287.51 | 288.74 | 290.14 | 293.85 | 297.64 | 301.46 | 305.32 | 309.21 | + | 0.34 | 334.83 | 336.03 | 337.45 | 341.21 | 345.06 | 348.95 | 352.87 | 356.83 | + | 0.36 | 389.62 | 390.8 | 392.23 | 396.06 | 399.98 | 403.94 | 407.94 | 411.97 | + | 0.38 | 453.28 | 454.44 | 455.89 | 459.79 | 463.78 | 467.83 | 471.9 | 476.02 | + | 0.4 | 527.51 | 528.64 | 530.11 | 534.08 | 538.17 | 542.3 | 546.47 | 550.69 | + + +??? note "NaCl (B1) — Brown (1999)" + + | x = 1−V/V₀ | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | + |---|---|---|---|---|---|---|---|---|---|---| + | 0.3197 | 23.68 | 23.91 | 24.15 | 24.4 | 24.64 | 24.89 | 25.14 | 25.39 | 25.64 | 25.9 | + | 0.3147 | 22.88 | 23.11 | 23.36 | 23.6 | 23.85 | 24.1 | 24.35 | 24.6 | 24.85 | 25.11 | + | 0.31 | 22.1 | 22.34 | 22.58 | 22.83 | 23.08 | 23.33 | 23.58 | 23.83 | 24.09 | 24.34 | + | 0.305 | 21.35 | 21.59 | 21.83 | 22.08 | 22.33 | 22.58 | 22.83 | 23.08 | 23.34 | 23.59 | + | 0.3002 | 20.62 | 20.85 | 21.1 | 21.35 | 21.6 | 21.85 | 22.1 | 22.36 | 22.61 | 22.87 | + | 0.2952 | 19.9 | 20.14 | 20.39 | 20.64 | 20.89 | 21.14 | 21.39 | 21.65 | 21.9 | 22.16 | + | 0.2903 | 19.21 | 19.45 | 19.69 | 19.94 | 20.2 | 20.45 | 20.7 | 20.96 | 21.22 | 21.47 | + | 0.2855 | 18.53 | 18.77 | 19.02 | 19.27 | 19.52 | 19.78 | 20.03 | 20.29 | 20.55 | 20.8 | + | 0.2805 | 17.87 | 18.12 | 18.37 | 18.62 | 18.87 | 19.13 | 19.38 | 19.64 | 19.9 | 20.16 | + | 0.2755 | 17.24 | 17.48 | 17.73 | 17.98 | 18.24 | 18.49 | 18.75 | 19.01 | 19.27 | 19.53 | + | 0.2708 | 16.62 | 16.86 | 17.11 | 17.36 | 17.62 | 17.88 | 18.14 | 18.39 | 18.65 | 18.91 | + | 0.2658 | 16.01 | 16.26 | 16.51 | 16.76 | 17.02 | 17.28 | 17.54 | 17.8 | 18.06 | 18.32 | + | 0.261 | 15.43 | 15.67 | 15.93 | 16.18 | 16.44 | 16.7 | 16.96 | 17.22 | 17.48 | 17.74 | + | 0.2561 | 14.86 | 15.11 | 15.36 | 15.62 | 15.87 | 16.13 | 16.39 | 16.66 | 16.92 | 17.18 | + | 0.2511 | 14.31 | 14.55 | 14.81 | 15.07 | 15.33 | 15.59 | 15.85 | 16.11 | 16.37 | 16.63 | + | 0.2463 | 13.77 | 14.02 | 14.27 | 14.53 | 14.79 | 15.05 | 15.32 | 15.58 | 15.84 | 16.1 | + | 0.2413 | 13.25 | 13.5 | 13.75 | 14.01 | 14.27 | 14.54 | 14.8 | 15.06 | 15.33 | 15.59 | + | 0.2364 | 12.74 | 12.99 | 13.25 | 13.51 | 13.77 | 14.03 | 14.3 | 14.56 | 14.83 | 15.09 | + | 0.2316 | 12.25 | 12.5 | 12.76 | 13.02 | 13.28 | 13.55 | 13.81 | 14.08 | 14.34 | 14.61 | + | 0.2266 | 11.78 | 12.03 | 12.29 | 12.55 | 12.81 | 13.07 | 13.34 | 13.61 | 13.87 | 14.14 | + | 0.2219 | 11.31 | 11.56 | 11.82 | 12.09 | 12.35 | 12.62 | 12.88 | 13.15 | 13.42 | 13.68 | + | 0.2169 | 10.86 | 11.12 | 11.38 | 11.64 | 11.9 | 12.17 | 12.44 | 12.71 | 12.97 | 13.24 | + | 0.2119 | 10.43 | 10.68 | 10.94 | 11.21 | 11.47 | 11.74 | 12.01 | 12.27 | 12.54 | 12.81 | + | 0.2071 | 10 | 10.26 | 10.52 | 10.78 | 11.05 | 11.32 | 11.59 | 11.86 | 12.13 | 12.4 | + | 0.2022 | 9.59 | 9.85 | 10.11 | 10.38 | 10.64 | 10.91 | 11.18 | 11.45 | 11.72 | 11.99 | + | 0.1972 | 9.19 | 9.45 | 9.71 | 9.98 | 10.25 | 10.52 | 10.79 | 11.06 | 11.33 | 11.6 | + | 0.1924 | 8.81 | 9.06 | 9.33 | 9.6 | 9.86 | 10.13 | 10.41 | 10.68 | 10.95 | 11.22 | + | 0.1874 | 8.43 | 8.69 | 8.95 | 9.22 | 9.49 | 9.76 | 10.03 | 10.31 | 10.58 | 10.85 | + | 0.1827 | 8.06 | 8.32 | 8.59 | 8.86 | 9.13 | 9.4 | 9.67 | 9.95 | 10.22 | 10.49 | + | 0.1777 | 7.71 | 7.97 | 8.24 | 8.51 | 8.78 | 9.05 | 9.33 | 9.6 | 9.87 | 10.15 | + | 0.1727 | 7.37 | 7.63 | 7.9 | 8.17 | 8.44 | 8.71 | 8.99 | 9.26 | 9.54 | 9.81 | + | 0.168 | 7.03 | 7.3 | 7.56 | 7.84 | 8.11 | 8.38 | 8.66 | 8.93 | 9.21 | 9.48 | + | 0.163 | 6.71 | 6.97 | 7.24 | 7.51 | 7.79 | 8.06 | 8.34 | 8.61 | 8.89 | 9.17 | + | 0.1582 | 6.39 | 6.66 | 6.93 | 7.2 | 7.48 | 7.75 | 8.03 | 8.31 | 8.58 | 8.86 | + | 0.1532 | 6.09 | 6.35 | 6.63 | 6.9 | 7.17 | 7.45 | 7.73 | 8.01 | 8.28 | 8.56 | + | 0.1483 | 5.79 | 6.06 | 6.33 | 6.61 | 6.88 | 7.16 | 7.44 | 7.72 | 7.99 | 8.27 | + | 0.1435 | 5.5 | 5.77 | 6.04 | 6.32 | 6.6 | 6.88 | 7.15 | 7.43 | 7.71 | 7.99 | + | 0.1336 | 4.95 | 5.22 | 5.5 | 5.78 | 6.06 | 6.33 | 6.62 | 6.9 | 7.18 | 7.46 | + | 0.1238 | 4.44 | 4.71 | 4.99 | 5.26 | 5.55 | 5.83 | 6.11 | 6.39 | 6.67 | 6.96 | + | 0.1141 | 3.95 | 4.22 | 4.5 | 4.78 | 5.07 | 5.35 | 5.63 | 5.92 | 6.2 | 6.49 | + | 0.1043 | 3.49 | 3.77 | 4.05 | 4.33 | 4.62 | 4.9 | 5.19 | 5.47 | 5.76 | 6.04 | + | 0.0944 | 3.07 | 3.34 | 3.62 | 3.91 | 4.19 | 4.48 | 4.77 | 5.05 | 5.34 | 5.63 | + | 0.0846 | 2.66 | 2.94 | 3.22 | 3.51 | 3.8 | 4.08 | 4.37 | 4.66 | 4.95 | 5.24 | + | 0.0749 | 2.28 | 2.56 | 2.85 | 3.13 | 3.42 | 3.71 | 4 | 4.29 | 4.58 | 4.87 | + | 0.0652 | 1.92 | 2.2 | 2.49 | 2.78 | 3.07 | 3.36 | 3.65 | 3.94 | 4.23 | 4.52 | + | 0.0554 | 1.58 | 1.86 | 2.15 | 2.44 | 2.73 | 3.02 | 3.31 | 3.6 | 3.89 | 4.19 | + | 0.0407 | 1.1 | 1.39 | 1.68 | 1.97 | 2.26 | 2.55 | 2.84 | 3.13 | 3.43 | 3.72 | + | 0.026 | 0.67 | 0.95 | 1.24 | 1.53 | 1.82 | 2.12 | 2.41 | 2.7 | 3 | 3.29 | + | 0.0113 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | 2.6 | 2.9 | + | 0.0015 | 0.03 | 0.32 | 0.6 | 0.89 | 1.19 | 1.48 | 1.77 | 2.06 | 2.36 | 2.65 | + | 0 | 0 | | | | | | | | | | + | -0.0035 | -0.09 | 0.2 | 0.49 | 0.78 | 1.07 | 1.36 | 1.65 | 1.95 | 2.24 | 2.53 | + | -0.0132 | | -0.02 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | + | -0.0229 | | | 0.06 | 0.35 | 0.64 | 0.93 | 1.22 | 1.51 | 1.8 | 2.09 | + | -0.0329 | | | -0.13 | 0.15 | 0.44 | 0.73 | 1.02 | 1.31 | 1.6 | 1.89 | + | -0.0426 | | | | -0.03 | 0.25 | 0.54 | 0.83 | 1.11 | 1.4 | 1.69 | + | -0.0524 | | | | | 0.08 | 0.36 | 0.65 | 0.93 | 1.22 | 1.5 | + | -0.0671 | | | | | -0.16 | 0.12 | 0.4 | 0.68 | 0.96 | 1.25 | + | -0.0818 | | | | | | -0.1 | 0.17 | 0.45 | 0.73 | 1.01 | + | -0.1013 | | | | | | | -0.09 | 0.18 | 0.46 | 0.73 | + | -0.121 | | | | | | | | -0.05 | 0.22 | 0.48 | + | -0.1405 | | | | | | | | | 0.01 | 0.27 | + | -0.1602 | | | | | | | | | -0.18 | 0.08 | + | -0.1699 | | | | | | | | | | -0.01 | + + +??? note "NaCl (B1) — Skelton et al. (1984)" + + | x = 1−a/a₀ | 0 K | 40 K | 60 K | 80 K | 100 K | 120 K | 140 K | 160 K | 200 K | 250 K | 298 K | + |---|---|---|---|---|---|---|---|---|---|---|---| + | 0 | | | | | | | | | | | 0 | + | 0.002 | | | | | | | | | | 0.009 | 0.144 | + | 0.004 | | | | | | | | | 0.022 | 0.16 | 0.294 | + | 0.006 | | | | | | | 0.023 | 0.072 | 0.175 | 0.313 | 0.447 | + | 0.008 | 0.012 | 0.016 | 0.032 | 0.06 | 0.096 | 0.137 | 0.183 | 0.231 | 0.334 | 0.472 | 0.606 | + | 0.01 | 0.178 | 0.183 | 0.198 | 0.225 | 0.262 | 0.302 | 0.348 | 0.396 | 0.499 | 0.636 | 0.77 | + | 0.012 | 0.349 | 0.353 | 0.368 | 0.395 | 0.431 | 0.471 | 0.516 | 0.564 | 0.667 | 0.804 | 0.938 | + | 0.016 | 0.707 | 0.71 | 0.725 | 0.751 | 0.786 | 0.825 | 0.871 | 0.918 | 1.02 | 1.157 | 1.291 | + | 0.02 | 1.087 | 1.091 | 1.104 | 1.13 | 1.164 | 1.203 | 1.248 | 1.295 | 1.397 | 1.533 | 1.667 | + | 0.024 | 1.49 | 1.493 | 1.506 | 1.531 | 1.565 | 1.603 | 1.647 | 1.695 | 1.796 | 1.931 | 2.065 | + | 0.028 | 1.919 | 1.921 | 1.933 | 1.957 | 1.99 | 2.028 | 2.072 | 2.119 | 2.219 | 2.355 | 2.488 | + | 0.032 | 2.373 | 2.375 | 2.386 | 2.409 | 2.442 | 2.479 | 2.522 | 2.569 | 2.669 | 2.804 | 2.937 | + | 0.036 | 2.854 | 2.855 | 2.866 | 2.889 | 2.92 | 2.957 | 3 | 3.046 | 3.145 | 3.28 | 3.413 | + | 0.04 | 3.364 | 3.365 | 3.376 | 3.397 | 3.427 | 3.464 | 3.506 | 3.552 | 3.651 | 3.785 | 3.918 | + | 0.044 | 3.904 | 3.905 | 3.915 | 3.935 | 3.965 | 4.001 | 4.043 | 4.088 | 4.187 | 4.321 | 4.453 | + | 0.048 | 4.476 | 4.477 | 4.486 | 4.506 | 4.535 | 4.57 | 4.612 | 4.657 | 4.755 | 4.888 | 5.02 | + | 0.052 | 5.081 | 5.082 | 5.09 | 5.109 | 5.138 | 5.172 | 5.214 | 5.258 | 5.355 | 5.488 | 5.62 | + | 0.056 | 5.721 | 5.722 | 5.73 | 5.748 | 5.776 | 5.81 | 5.85 | 5.895 | 5.991 | 6.124 | 6.255 | + | 0.06 | 6.4 | 6.399 | 6.407 | 6.424 | 6.451 | 6.485 | 6.525 | 6.569 | 6.665 | 6.797 | 6.928 | + | 0.064 | 7.117 | 7.117 | 7.124 | 7.14 | 7.166 | 7.199 | 7.239 | 7.282 | 7.378 | 7.509 | 7.64 | + | 0.068 | 7.875 | 7.875 | 7.881 | 7.897 | 7.923 | 7.955 | 7.994 | 8.037 | 8.132 | 8.263 | 8.393 | + | 0.072 | 8.677 | 8.676 | 8.682 | 8.697 | 8.722 | 8.753 | 8.792 | 8.835 | 8.929 | 9.059 | 9.189 | + | 0.076 | 9.524 | 9.523 | 9.528 | 9.543 | 9.567 | 9.598 | 9.636 | 9.678 | 9.771 | 9.901 | 10.031 | + | 0.08 | 10.419 | 10.418 | 10.423 | 10.437 | 10.46 | 10.49 | 10.528 | 10.57 | 10.662 | 10.792 | 10.921 | + | 0.084 | 11.365 | 11.363 | 11.368 | 11.381 | 11.403 | 11.433 | 11.47 | 11.511 | 11.603 | 11.732 | 11.861 | + | 0.088 | 12.364 | 12.362 | 12.366 | 12.379 | 12.4 | 12.43 | 12.466 | 12.507 | 12.598 | 12.726 | 12.855 | + | 0.092 | 13.421 | 13.418 | 13.422 | 13.434 | 13.455 | 13.483 | 13.52 | 13.56 | 13.65 | 13.778 | 13.906 | + | 0.096 | 14.535 | 14.533 | 14.536 | 14.547 | 14.567 | 14.595 | 14.631 | 14.671 | 14.76 | 14.887 | 15.015 | + | 0.1 | 15.713 | 15.71 | 15.713 | 15.723 | 15.742 | 15.77 | 15.805 | 15.844 | 15.933 | 16.06 | 16.187 | + | 0.104 | 16.956 | 16.953 | 16.956 | 16.965 | 16.984 | 17.011 | 17.045 | 17.084 | 17.173 | 17.298 | 17.425 | + | 0.108 | 18.268 | 18.264 | 18.266 | 18.275 | 18.293 | 18.32 | 18.354 | 18.392 | 18.48 | 18.604 | 18.731 | + | 0.112 | 19.653 | 19.65 | 19.651 | 19.66 | 19.677 | 19.703 | 19.736 | 19.774 | 19.861 | 19.985 | 20.111 | + | 0.116 | 21.115 | 21.111 | 21.112 | 21.12 | 21.136 | 21.162 | 21.195 | 21.232 | 21.318 | 21.441 | 21.567 | + | 0.12 | 22.658 | 22.654 | 22.655 | 22.662 | 22.678 | 22.703 | 22.735 | 22.772 | 22.857 | 22.98 | 23.105 | + | 0.124 | 24.286 | 24.281 | 24.282 | 24.289 | 24.304 | 24.328 | 24.36 | 24.396 | 24.48 | 24.602 | 24.727 | + | 0.126 | 25.134 | 25.129 | 25.13 | 25.136 | 25.15 | 25.174 | 25.206 | 25.242 | 25.326 | 25.448 | 25.572 | + | 0.128 | 26.003 | 25.999 | 25.999 | 26.005 | 26.019 | 26.043 | 26.074 | 26.11 | 26.194 | 26.315 | 26.439 | + | 0.13 | 26.898 | 26.893 | 26.894 | 26.899 | 26.913 | 26.936 | 26.968 | 27.003 | 27.086 | 27.207 | 27.331 | + | 0.132 | 27.816 | 27.811 | 27.811 | 27.816 | 27.83 | 27.853 | 27.884 | 27.919 | 28.002 | 28.122 | 28.246 | + | 0.134 | 28.76 | 28.755 | 28.755 | 28.759 | 28.773 | 28.796 | 28.826 | 28.861 | 28.944 | 29.064 | 29.187 | + | 0.136 | 29.729 | 29.723 | 29.723 | 29.728 | 29.741 | 29.763 | 29.793 | 29.828 | 29.91 | 30.03 | 30.153 | + | 0.138 | 30.723 | 30.718 | 30.718 | 30.722 | 30.735 | 30.757 | 30.787 | 30.821 | 30.903 | 31.022 | 31.145 | + + +??? note "Rênio (Re) — Zha et al. (2004)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---| + | 0 | 0 | 1.31 | 4.81 | 8.54 | 12.42 | 16.34 | 20.26 | + | 0.01 | 3.7 | 5.02 | 8.53 | 12.25 | 16.09 | 19.98 | 23.86 | + | 0.02 | 7.61 | 8.94 | 12.46 | 16.16 | 19.97 | 23.82 | 27.67 | + | 0.03 | 11.74 | 13.07 | 16.6 | 20.29 | 24.07 | 27.88 | 31.69 | + | 0.04 | 16.11 | 17.45 | 20.98 | 24.64 | 28.39 | 32.16 | 35.93 | + | 0.05 | 20.73 | 22.07 | 25.61 | 29.24 | 32.96 | 36.68 | 40.41 | + | 0.06 | 25.61 | 26.95 | 30.49 | 34.1 | 37.78 | 41.46 | 45.14 | + | 0.07 | 30.77 | 32.11 | 35.65 | 39.23 | 42.87 | 46.5 | 50.14 | + | 0.08 | 36.23 | 37.57 | 41.11 | 44.64 | 48.24 | 51.83 | 55.42 | + | 0.09 | 42 | 43.35 | 46.87 | 50.37 | 53.93 | 57.47 | 61 | + | 0.1 | 48.11 | 49.46 | 52.96 | 56.42 | 59.93 | 63.42 | 66.91 | + | 0.11 | 54.58 | 55.92 | 59.41 | 62.82 | 66.28 | 69.72 | 73.15 | + | 0.12 | 61.43 | 62.76 | 66.23 | 69.58 | 73 | 76.39 | 79.76 | + | 0.13 | 68.68 | 70 | 73.44 | 76.74 | 80.11 | 83.44 | 86.75 | + | 0.14 | 76.36 | 77.68 | 81.07 | 84.32 | 87.63 | 90.9 | 94.16 | + | 0.15 | 84.49 | 85.8 | 89.16 | 92.33 | 95.59 | 98.81 | 102 | + | 0.16 | 93.12 | 94.41 | 97.72 | 100.82 | 104.02 | 107.18 | 110.31 | + | 0.17 | 102.27 | 103.54 | 106.79 | 109.82 | 112.96 | 116.06 | 119.12 | + | 0.18 | 111.97 | 113.23 | 116.41 | 119.35 | 122.43 | 125.46 | 128.46 | + | 0.19 | 122.26 | 123.5 | 126.61 | 129.45 | 132.47 | 135.44 | 138.37 | + | 0.2 | 133.19 | 134.4 | 137.42 | 140.17 | 143.12 | 146.03 | 148.89 | + + +??? note "Argônio (Ar) — Ross et al. (1986) (isoterma de 273 K; volume molar → pressão)" + + | Vₘ [cm³/mol] | P [GPa] (273 K) | + |---|---| + | 19 | 1.6 | + | 18 | 2.1 | + | 17 | 2.8 | + | 16 | 3.8 | + | 15 | 5.3 | + | 14 | 7.5 | + | 13 | 10.7 | + | 12 | 15.5 | + | 11 | 22.9 | + | 10 | 34.7 | + | 9 | 54 | + | 8 | 86.8 | + | 7 | 145.3 | + | 6 | 256 | + | 5 | 484.1 | + | 4.5 | 689.2 | + + +??? note "Chumbo (Pb) — Strässle et al. (2014) (parâmetros dependentes da temperatura)" + + a₀(T), B(T), B′(T) são interpolados linearmente em T, e então a EOS de Vinet é avaliada. + + **Tabela de módulo de compressibilidade** + + | T [K] | B [GPa] | B′ | + |---|---|---| + | 0 | 48.3298 | 5.4511 | + | 20 | 48.2387 | 5.4542 | + | 40 | 47.9462 | 5.4644 | + | 60 | 47.5019 | 5.4801 | + | 80 | 47 | 5.4979 | + | 100 | 46.4875 | 5.5165 | + | 120 | 45.9743 | 5.5353 | + | 140 | 45.4578 | 5.5545 | + | 160 | 44.9356 | 5.5742 | + | 180 | 44.4073 | 5.5945 | + | 200 | 43.8743 | 5.6152 | + | 220 | 43.3386 | 5.6364 | + | 240 | 42.8019 | 5.658 | + | 260 | 42.2659 | 5.6799 | + | 280 | 41.7317 | 5.7021 | + | 300 | 41.2 | 5.7245 | + + **Tabela de parâmetro de rede ambiente** + + | T [K] | a₀ [Å] | + |---|---| + | 0 | 4.91366 | + | 5 | 4.9137 | + | 10 | 4.91378 | + | 15 | 4.91391 | + | 20 | 4.9141 | + | 25 | 4.91436 | + | 30 | 4.91469 | + | 35 | 4.91508 | + | 40 | 4.91552 | + | 45 | 4.91601 | + | 50 | 4.91654 | + | 55 | 4.9171 | + | 60 | 4.91768 | + | 65 | 4.91828 | + | 70 | 4.9189 | + | 75 | 4.91952 | + | 80 | 4.92014 | + | 85 | 4.92077 | + | 90 | 4.9214 | + | 95 | 4.92203 | + | 100 | 4.92267 | + | 105 | 4.9233 | + | 110 | 4.92394 | + | 115 | 4.92457 | + | 120 | 4.92521 | + | 125 | 4.92585 | + | 130 | 4.9265 | + | 135 | 4.92714 | + | 140 | 4.92779 | + | 145 | 4.92844 | + | 150 | 4.92909 | + | 155 | 4.92975 | + | 160 | 4.93041 | + | 165 | 4.93108 | + | 170 | 4.93174 | + | 175 | 4.93241 | + | 180 | 4.93308 | + | 185 | 4.93376 | + | 190 | 4.93444 | + | 195 | 4.93511 | + | 200 | 4.9358 | + | 205 | 4.93648 | + | 210 | 4.93717 | + | 215 | 4.93785 | + | 220 | 4.93854 | + | 225 | 4.93923 | + | 230 | 4.93993 | + | 235 | 4.94062 | + | 240 | 4.94131 | + | 245 | 4.94201 | + | 250 | 4.9427 | + | 255 | 4.9434 | + | 260 | 4.9441 | + | 265 | 4.9448 | + | 270 | 4.9455 | + | 275 | 4.94619 | + | 280 | 4.94689 | + | 285 | 4.9476 | + | 290 | 4.9483 | + | 295 | 4.949 | + | 300 | 4.9497 | + | 305 | 4.9504 | + | 310 | 4.9511 | diff --git a/docs/src/pt/6-fitting-diffraction-peaks.md b/docs/src/pt/6-fitting-diffraction-peaks.md new file mode 100644 index 0000000..865559b --- /dev/null +++ b/docs/src/pt/6-fitting-diffraction-peaks.md @@ -0,0 +1,133 @@ + +# Ajuste de picos de difração + +A ferramenta `Fitting diffraction peaks` ajusta os picos de um perfil de difração com uma função apropriada, deriva o espaçamento d a partir de cada posição de pico 2θ e refina os parâmetros de rede por mínimos quadrados. Ela é iniciada a partir da barra de ferramentas da janela principal. + +![Janela completa do ajuste de picos](../assets/cap-pt-auto/FormFitting.png) + +## Fluxo de trabalho básico + +1. Selecione o cristal alvo na lista de cristais (no modo multi-perfil, selecione também o perfil no qual deseja trabalhar). +2. Na janela principal, arraste as linhas de difração com o mouse de modo que se sobreponham aos picos medidos o mais próximo possível. +3. Escolha os índices das linhas de difração que deseja ajustar na lista de picos de difração (uma caixa de lista com marcações). +4. Assim que índices independentes suficientes forem escolhidos para que o cálculo por mínimos quadrados seja solúvel, os parâmetros de rede mais prováveis aparecem, com seus erros, no painel `Optimized cell constants` (parâmetros de célula otimizados) no canto inferior direito. +5. Pressione `Apply to the crystal` (aplicar ao cristal) para enviar os parâmetros de rede refinados de volta ao cristal no programa principal. + +!!! note "Marcar e selecionar um cristal" + A lista de cristais espelha a da janela principal. Para que o ajuste tenha efeito, o cristal alvo deve estar tanto marcado quanto selecionado. + +## Lista de cristais + +![Lista de cristais](../assets/cap-pt-auto/FormFitting.groupBox1.png) + +A lista de cristais no canto superior esquerdo contém os mesmos cristais da janela principal. O cristal que você marca e seleciona aqui torna-se o alvo do ajuste. Consulte [Parâmetros do cristal](3-crystal-parameter.md) para mais detalhes. + +## Lista de picos de difração + +![Lista de picos de difração](../assets/cap-pt-auto/FormFitting.groupBox5.png) + +As linhas de difração do cristal selecionado são listadas aqui. Ativar a caixa de marcação de uma linha torna essa linha de difração um alvo de ajuste. A lista contém colunas como as seguintes. + +| Coluna | Conteúdo | +| --- | --- | +| `Check` | Se a linha deve ser incluída no ajuste | +| `PeakColor` | Cor de exibição | +| `Crystal` | Nome do cristal | +| `HKL` | Índices de reflexão | +| `Calc X` | Posição calculada da linha de difração | +| `Func` | Função de pico utilizada | +| `X` | Posição do pico obtida pelo ajuste | +| `X Err` | Erro da posição do pico | +| `FWHM` | Largura à meia altura | +| `Intensity` | Intensidade do pico | +| `Weight` | Peso no ajuste por mínimos quadrados | +| `R` | Índice de resíduo do ajuste | + +Os botões abaixo da lista exportam os resultados. + +- `Copy to clipborad`: Copia a tabela para a área de transferência. Ela pode ser colada diretamente no Excel e aplicativos semelhantes. +- `Save as CSV`: Salva a tabela como um arquivo `.csv`. `Effective digit` (casas significativas) define o número de casas decimais. +- `Clear peaks`: Limpa os resultados do ajuste. + +## Fitting option (Opções de ajuste) + +![Opções de ajuste](../assets/cap-pt-auto/FormFitting.groupBox3.png) + +Aqui você faz as configurações detalhadas usadas ao ajustar os perfis de pico. + +### Search Range / Initial FWHM + +![Search Range e Initial FWHM](../assets/cap-pt-auto/FormFitting.groupBox3.groupBox2.png) + +- `Search Range` (intervalo de pesquisa): Define o intervalo sobre o qual o ajuste é realizado. Isto é, a região dentro de ±Search Range em torno da posição calculada da linha de difração é tomada como alvo do ajuste para aquele pico. +- `Initial FWHM` (FWHM inicial): Especifica a largura à meia altura inicial da função de perfil. Ela é usada como valor de partida para a convergência dos mínimos quadrados. + +Pressionar `Apply to all` (aplicar a todos) aplica as configurações atuais a todas as linhas de difração de uma só vez. + +### Peak function (Função de pico) + +Seleciona a função de pico usada para o ajuste. + +| Função de pico | Conteúdo | +| --- | --- | +| `Simple Search` | Não realiza ajuste de função; reconhece o ponto mais intenso dentro de ±Search Range em torno da posição calculada da linha de difração como a posição do pico. | +| `Symmetric Pseudo Voigt` | Ajusta com uma função pseudo-Voigt simétrica à esquerda e à direita. | +| `Symmetric Pearson VII` | Ajusta com uma função Pearson VII simétrica à esquerda e à direita. | +| `Split Pseudo Voigt` | Ajusta com uma função pseudo-Voigt assimétrica (dividida) à esquerda e à direita. | +| `Split Pearson VII` | Ajusta com uma função Pearson VII assimétrica (dividida) à esquerda e à direita. | + +!!! tip "Função recomendada" + A menos que haja uma razão específica para não fazê-lo, `Symmetric Pseudo Voigt` é recomendado por causa de sua estabilidade superior. + +A função pseudo-Voigt é uma combinação linear de uma gaussiana \(G(x)\) e uma lorentziana \(L(x)\) com parâmetro de mistura \(\eta\), dada por: + +$$ +\mathrm{pV}(x) = \eta\, L(x) + (1-\eta)\, G(x), \qquad 0 \le \eta \le 1 +$$ + +onde \(\eta\) é a fração da componente lorentziana. A forma dividida representa um perfil assimétrico tomando parâmetros como a FWHM independentemente à esquerda e à direita da posição do pico. + +### Pattern Decomposition + +![Pattern Decomposition](../assets/cap-pt-auto/FormFitting.groupBox3.flowLayoutPanelPatternDecomposition.png) + +Quando os Search Ranges de duas ou mais linhas de difração selecionadas se sobrepõem, esta opção seleciona se deve ser realizada a decomposição do padrão (ajuste simultâneo dos picos sobrepostos). + +- `in each crystal` (para cada cristal): Realiza a decomposição do padrão independentemente para cada cristal. +- `between crystals` (entre cristais): Realiza a decomposição do padrão através de todos os cristais. + +## Optimized cell constants (Parâmetros de célula otimizados) + +![Painel de parâmetros de célula otimizados](../assets/cap-pt-auto/FormFitting.groupBox4.png) + +Assim que índices independentes suficientes forem escolhidos para que o cálculo por mínimos quadrados se torne solúvel, este painel exibe os parâmetros de rede mais prováveis \(a, b, c, \alpha, \beta, \gamma\) e o volume \(V\), cada um com seu erro (`±`). + +!!! note "Sobre a exibição de NA" + Quando não há graus de liberdade suficientes—isto é, quando os graus de liberdade são iguais ao número de picos ajustados, ou quando um dado parâmetro de rede não tem graus de liberdade—`NA` é exibido em vez de um erro. Escolher reflexões independentes suficientes permite que os erros sejam calculados. + +- `Apply to the crystal` (aplicar ao cristal): Envia os parâmetros de rede refinados de volta ao cristal selecionado no programa principal. +- `Copy to Clipboard` (copiar para a área de transferência): Copia os parâmetros de rede otimizados para a área de transferência. +- `Reset take off angle` (redefinir ângulo de take-off): Redefine o ângulo de take-off. + +## Remove fitted peaks (Remover picos ajustados) + +Isto subtrai os picos ajustados do perfil e produz o perfil residual como um novo perfil. Digite o nome de destino em `New profile name` (nome do novo perfil) e pressione `Remove fitted peaks` (remover picos ajustados) para realizar a subtração. É útil para verificar o fundo ou a separação de picos sobrepostos. + +## Ferramentas relacionadas (Send d-values) + +Pressionar `Send d-values to CellFinder && AtomicPositionFinder` envia os valores de d obtidos do ajuste para as seguintes ferramentas de análise, que também podem ser iniciadas a partir da barra de ferramentas. + +### Cell Finder + +![Cell Finder](../assets/cap-pt-auto/FormCellFinder.png) + +O `Cell Finder` procura a célula unitária (parâmetros de rede) que explica um conjunto de posições de pico medidas (uma lista de valores de d), trabalhando de trás para frente a partir dessas posições. Ele é usado para indexar amostras desconhecidas. + +### Atomic Position Finder + +![Atomic Position Finder](../assets/cap-pt-auto/FormAtomicPositionFinder.png) + +O `Atomic Position Finder` procura as posições atômicas em uma estrutura cristalina a partir de quantidades como as intensidades das reflexões observadas. + +!!! tip "Identificando uma amostra desconhecida" + Depois de determinar os parâmetros de rede com o `Cell Finder`, registre esse cristal na lista de cristais, e você poderá refinar os parâmetros de rede ainda mais com o ajuste por mínimos quadrados desta ferramenta. diff --git a/docs/src/pt/7-sequential-analysis.md b/docs/src/pt/7-sequential-analysis.md new file mode 100644 index 0000000..957eb4a --- /dev/null +++ b/docs/src/pt/7-sequential-analysis.md @@ -0,0 +1,121 @@ + +# Análise sequencial + +![Janela de Análise sequencial](../assets/cap-pt-auto/FormSequentialAnalysis.png) + +A `Análise sequencial` executa o mesmo ajuste de picos, um após o outro, em muitos perfis carregados e reúne os resultados por quantidade. Ela foi concebida para uma série de perfis adquiridos enquanto uma condição como temperatura, pressão ou tempo varia: processa a série inteira de uma só vez e tabula, em sua própria aba, os resultados de 2θ, espaçamento d, FWHM, intensidade, constantes de célula, pressão e equação de Singh (análise de tensão uniaxial / deformação da rede) para cada linha de difração. + +Use o botão `Análise sequencial` na barra de ferramentas da janela principal para abrir e fechar esta janela. + +!!! note "Compartilhado com [Ajuste de picos de difração](6-fitting-diffraction-peaks.md)" + A análise sequencial compartilha sua configuração de ajuste com a janela `Ajuste de picos de difração`. Abra primeiro a janela `Ajuste de picos de difração`, selecione o cristal alvo e marque as linhas de difração (picos) que deseja ajustar. Se estes não estiverem preparados quando você pressionar `Executar`, uma mensagem avisará para fazê-lo. + +## Fluxo de trabalho básico + +1. Carregue a série inteira de perfis medidos sob a condição variável (são necessários pelo menos quatro perfis). +2. Abra a janela [Ajuste de picos de difração](6-fitting-diffraction-peaks.md), escolha o cristal alvo e marque as linhas de difração que deseja analisar. A função de ajuste e o intervalo de pesquisa que você definir ali são reutilizados pela análise sequencial. +3. Opcionalmente, defina o número inicial, o ciclo, o fator de tolerância e as opções de salvamento automático (veja abaixo). +4. Pressione `Executar`. Cada perfil carregado é ativado por vez, um ajuste por mínimos quadrados é executado e os resultados se acumulam em cada aba. +5. Revise cada aba e leve os dados para uma planilha (Excel, etc.) com `Copiar` ou `Salvar`. + +O progresso e o tempo decorrido são exibidos na barra de status na parte inferior da janela como `... % completed. Elapsed time: ... sec`. Quando a análise termina, os resultados de 2θ, espaçamento d, FWHM e intensidade são copiados em conjunto para a área de transferência. + +!!! tip "Dois ajustes por perfil" + Para obter uma convergência estável, o ajuste por mínimos quadrados é executado duas vezes para cada perfil antes de o resultado ser registrado. + +## Opções de análise + +Os controles em torno do botão `Executar` governam o intervalo de análise e o tratamento de valores discrepantes. + +| Opção | Descrição | +| --- | --- | +| `Executar a análise a partir do número especificado (nota: o primeiro é 0)` | Quando marcado, inicia a análise a partir do número de perfil definido na caixa à direita, em vez de a partir do primeiro perfil. O primeiro perfil é o número 0. | +| `Ciclo` | Ao iniciar a partir de um número, também processa os perfis anteriores ignorados (0 … início − 1) após chegar ao fim, dando a volta para que a série inteira seja analisada. Disponível somente quando o número inicial está habilitado. | +| `Fator de tolerância (gera NaN se a variação de volume exceder o valor durante a análise sequencial)` | Quando marcado, rejeita um ajuste (gera `NaN` para essa linha) quando o volume de célula refinado varia em relação ao valor inicial mais do que o valor (em %) à direita. Isso descarta automaticamente os valores discrepantes causados por um ajuste que falhou. | + +## Abas de saída + +Cada aba é uma tabela para uma quantidade de saída. Cada linha corresponde a um perfil (o nome do perfil), e cada coluna corresponde a uma linha de difração selecionada (índice hkl, ou `Peak No.` para um flexible crystal). As tabelas são mantidas como texto separado por tabulações e são convertidas em valores separados por vírgulas (CSV) quando você as usa com `Copiar` ou `Salvar`. + +### 2θ (°) + +![Aba 2θ](../assets/cap-pt-auto/FormSequentialAnalysis.tabControl.tabPage2theta.png) + +A posição de pico ajustada, em 2θ (graus), para cada perfil e cada linha de difração. + +### Distância interplanar (Å) + +![Aba de distância interplanar](../assets/cap-pt-auto/FormSequentialAnalysis.tabControl.tabPageDspacing.png) + +O espaçamento interplanar d, em Å, calculado a partir de cada posição de pico. Ele é obtido a partir do comprimento de onda e de 2θ por \( d = \dfrac{\lambda}{2\sin\theta} \). + +### FWHM (deg.) + +![Aba FWHM](../assets/cap-pt-auto/FormSequentialAnalysis.tabControl.tabPageFWHM.png) + +A largura total à meia altura (FWHM) de cada pico, em graus de 2θ, permitindo acompanhar como as larguras dos picos variam. + +### Intensidade + +![Aba de intensidade](../assets/cap-pt-auto/FormSequentialAnalysis.tabControl.tabPageIntensity.png) + +A intensidade integrada (área) de cada pico, útil para acompanhar variações de intensidade que acompanham transições de fase ou variações de textura. + +### Constantes de célula (Å, °) + +![Aba de constantes de célula](../assets/cap-pt-auto/FormSequentialAnalysis.tabControl.tabPageCellConstants.png) + +O volume de célula unitária refinado `V`, as arestas da célula `A`, `B`, `C` (Å), os ângulos axiais `Alpha`, `Beta`, `Gamma` (°) e o erro estimado de cada um (as colunas `_err`) para cada perfil. + +### Pressão (GPa) + +![Aba de pressão](../assets/cap-pt-auto/FormSequentialAnalysis.tabControl.tabPagePressure.png) + +A pressão derivada das constantes de célula de cada perfil usando uma [equação de estado](5-equation-of-states.md). Quando um padrão de pressão como Gold, Pt, NaCl (B1/B2), MgO, Corundum, Ar, Re, Mo ou Pb é selecionado na janela `Equation of State`, aparece uma coluna por pesquisador (por escala reportada). Quando nenhum padrão é selecionado, a pressão é calculada a partir da equação de estado atribuída ao cristal alvo. + +### Equação de Singh + +![Aba da equação de Singh](../assets/cap-pt-auto/FormSequentialAnalysis.tabControl.tabPageSingh.png) + +Os resultados da análise de tensão uniaxial / deformação da rede de Singh. O número final de cada nome de perfil é interpretado como o ângulo azimutal \( \psi \) (graus), e, para cada reflexão, a relação entre azimute e d é ajustada por mínimos quadrados (Levenberg–Marquardt). Para cada reflexão, ela fornece o espaçamento de rede livre de tensão `d0`, o azimute de deformação máxima `Ψmax` e uma quantidade proporcional à tensão `t/6Ghkl` (a razão entre a tensão diferencial \( t \) e o módulo de cisalhamento \( G_{hkl} \)). As curvas ajustadas também são desenhadas no gráfico da aba. + +!!! note "Quando a equação de Singh se aplica" + Esta aba opera sobre uma série em "modo de análise de tensão" cujos nomes de perfil terminam em `...-whole`. Cada nome de perfil deve conter um ângulo azimutal como seu token final (por exemplo `...-30`). Para uma série comum, esta aba não é atualizada. + +O espaçamento de rede dependente do azimute expresso pela equação de Singh é aproximadamente + +$$ d(\psi) = d_0 \left[ 1 + \alpha - 3\,\alpha \left( 1 - \frac{\lambda^2}{4 d^2} \right) \cos^2(\psi - \psi_{\max}) \right] $$ + +onde \( \alpha \) corresponde a `t/6Ghkl` e \( \psi_{\max} \) é o azimute de deformação máxima. + +## Exportando os resultados + +| Ação | Descrição | +| --- | --- | +| `Copiar` | Copia a aba exibida no momento para a área de transferência como CSV (separado por vírgulas). | +| `Salvar` | Salva a aba exibida no momento como um arquivo CSV (nome do arquivo escolhido em uma caixa de diálogo). | + +### Salvar automaticamente + +Cada aba tem uma caixa de seleção `Salvar automaticamente` para que a quantidade correspondente seja gravada em um arquivo CSV automaticamente após `Executar`. O destino é mostrado em `Diretório de salvamento` e escolhido com o botão `Definir`. O nome do arquivo é construído a partir da parte comum dos nomes dos perfis, com um sufixo por quantidade: `_2theta.csv`, `_d.csv`, `_fwhm.csv`, `_intensity.csv`, `_cell.csv`, `_pressure.csv` ou `_Singh.csv`. + +!!! tip "Definindo a pasta de destino" + Se o salvamento automático estiver marcado, mas a pasta de destino não estiver definida (não existir), uma caixa de diálogo de seleção de pasta se abre quando você pressiona `Executar`. + +## Usando a partir de uma macro + +Toda saída da análise sequencial também está disponível a partir de uma macro (script Python). Elas correspondem à classe `PDI.Sequential` em [Macro](8-macro.md). + +| Função de macro | Aba correspondente | +| --- | --- | +| `PDI.Sequential.Open()` / `Close()` | Abrir / fechar a janela | +| `PDI.Sequential.Execute()` | Executar a análise sequencial | +| `PDI.Sequential.GetCSV_2theta()` | 2θ | +| `PDI.Sequential.GetCSV_D()` | Distância interplanar | +| `PDI.Sequential.GetCSV_FWHM()` | FWHM | +| `PDI.Sequential.GetCSV_Intensity()` | Intensidade | +| `PDI.Sequential.GetCSV_CellConstants()` | Constantes de célula | +| `PDI.Sequential.GetCSV_Pressure()` | Pressão | +| `PDI.Sequential.GetCSV_Singh()` | Equação de Singh | + +Cada `GetCSV_...()` retorna a aba correspondente como uma string CSV. `PDI.Sequential.Directory` obtém/define a pasta de destino, e combiná-lo com `PDI.File.SaveText(...)` grava os resultados em arquivos. Consulte [Macro](8-macro.md) para detalhes. diff --git a/docs/src/pt/8-macro.md b/docs/src/pt/8-macro.md new file mode 100644 index 0000000..57b5e37 --- /dev/null +++ b/docs/src/pt/8-macro.md @@ -0,0 +1,247 @@ + +# Macro + +A maior parte das operações do PDIndexer pode ser automatizada com o recurso **Macro**. As macros são scripts Python escritos em [IronPython](https://ironpython.net/) (uma implementação de Python que roda sobre o .NET), editados e executados em uma janela de editor de macros dedicada. Use-as para automatizar tarefas repetitivas, processar vários arquivos em lote e exportar resultados para arquivos CSV ou de imagem em massa. + +![Janela do editor de macros](../assets/cap-pt-auto/FormMacro.png) + +!!! note "Conhecimento básico de Python" + As macros aceitam a sintaxe padrão do Python (laços `for`, `if`/`else`, listas, funções etc.) diretamente. Esta página não explica a própria linguagem Python. As funcionalidades específicas do PDIndexer são invocadas por meio do objeto `PDI` descrito abaixo. + +## Abrindo o editor de macros + +Na barra de menus da janela principal, escolha **Macro → Editor** para abrir a janela do editor de macros (com o título `Macro`). + +As macros criadas e salvas no editor também são listadas por nome no menu **Macro**, para que você possa executá-las diretamente pelo menu. A lista de macros é salva automaticamente quando o PDIndexer é fechado e restaurada na próxima inicialização. + +## Layout da janela do editor + +A janela do editor é composta pelas seguintes partes. + +| Parte | Descrição | +| --- | --- | +| Lista de macros (à esquerda) | Uma lista dos nomes das macros salvas. Clique em um item para carregar aquela macro no editor à direita. | +| Editor de código (centro) | A área onde você digita o script Python. Ele oferece uma calha de números de linha, recuo automático, complemento de entrada (autocompletar) e dicas de ferramenta de funções. | +| Tabela de referência de funções | Uma tabela com todas as funções disponíveis sob `PDI`. Dê um duplo clique em uma célula para inserir aquele nome de função no código, na posição do cursor. | +| Painel de depuração (à direita) | Exibe os nomes e valores das variáveis no ponto atual durante a execução passo a passo. | +| Barra de status | Mostra a posição atual do cursor (`Line` / `Col`). | + +### Botões de operação da lista + +Use os botões a seguir para editar a lista de macros. + +| Botão | Ação | +| --- | --- | +| `Add` | Adiciona o código atual à lista com o nome digitado na caixa de nome (solicita confirmação para sobrescrever se o nome já existir). | +| `Replace` | Substitui a macro selecionada na lista pelo código atual. | +| `Delete` | Remove a macro selecionada da lista. | +| `↑` / `↓` | Move a macro selecionada para cima ou para baixo dentro da lista. | +| `Show samples` | Alterna a exibição das macros de exemplo incorporadas (veja abaixo). | + +!!! tip "Salvando e carregando" + As macros podem ser salvas em e carregadas de arquivos `.mcr` individuais. Arraste e solte um arquivo `.mcr` sobre a janela do editor para carregar seu conteúdo. Pressionar `Ctrl+S` após a edição sobrescreve a macro atualmente selecionada. + +## Executando uma macro + +Execute a macro usando os botões na parte inferior do editor de código. + +| Botão | Ação | +| --- | --- | +| `Run macro` | Executa a macro normalmente, do início ao fim. | +| `Step by step` | Executa a macro uma linha por vez. Ele pausa antes de cada linha e mostra os valores atuais das variáveis no painel de depuração à direita. | +| `Next step (F10)` | Avança para a próxima linha durante a execução passo a passo (a tecla `F10` também funciona). | +| `Stop` | Aborta a execução. O aborto só tem efeito durante a execução em `Step by step`. | + +!!! warning "print() não está disponível" + O editor de macros não tem um console de saída padrão, portanto a saída de `print()` não é exibida. Para inspecionar os valores das variáveis, execute a macro no modo `Step by step` e observe os valores mudarem no painel de depuração. + +### Macros de exemplo + +Marcar o botão `Show samples` exibe as macros de exemplo incorporadas na lista (somente leitura). Os exemplos são mostrados no idioma atual da interface (inglês/japonês). Use-os como referência ao escrever suas próprias macros. Os exemplos incorporados são: + +| Nome | Conteúdo | +| --- | --- | +| 01. Basic loop and if | Fundamentos dos laços `for` e de `if`/`else` | +| 02. Math functions | Uso do módulo `math` (`pi`, `sin`, `sqrt`, `exp`, `log` etc.) | +| 03. Drawing view setup | Definição da faixa de visualização com `PDI.Drawing.SetBounds` | +| 04. Load profiles and crystals | `PDI.File.ReadProfiles` / `ReadCrystals` | +| 05. Inspect crystal cell constants | Leitura de constantes de célula, volume e pressão via `PDI.Crystal` | +| 06. Scan crystal list | Percorrendo todo o `PDI.CrystalList` | +| 07. Average multiple profiles | `PDI.ProfileOperator.Average` | +| 08. Fitting workflow | Uma sequência completa de `PDI.Fitting` | +| 09. Sequential analysis and export | Execução de `PDI.Sequential` e exportação de CSV | +| 10. Save metafile series per profile | Salvando um EMF por perfil em lote | + +!!! note "O módulo math já está importado" + `import math` é executado automaticamente quando o editor inicia, portanto você pode usar o módulo `math` diretamente, por exemplo `math.sqrt(2)`, sem uma instrução `import` explícita. + +--- + +## Referência de funções + +Todas as funcionalidades específicas do PDIndexer são invocadas por meio das classes sob o objeto raiz `PDI`. `PDI` já está disponível no escopo da macro, portanto nenhum `import` é necessário. + +Cada tabela abaixo é transcrita dos atributos `[Help]` no código-fonte. A mesma lista aparece na tabela de referência de funções dentro da janela do editor e na [seção 6 do manual web](https://yseto.net/soft/pdi/pdi_06). + +!!! note "Notação" + Na coluna de assinatura, `(get/set)` indica uma propriedade de leitura/escrita e `(get)` uma propriedade somente leitura. Um argumento com `= value` é um argumento padrão e pode ser omitido. + +### PDI (raiz) + +| Membro | Assinatura | Descrição | +| --- | --- | --- | +| `Sleep` | `Sleep(int millisec)` | Pausa a execução da macro pelo número de milissegundos indicado. | +| `Obj` | `Obj (get/set)` | Obtém/Define objetos passados de outro programa (argumentos entre processos). | + +### PDI.File — Entrada/saída de arquivos + +| Membro | Assinatura | Descrição | +| --- | --- | --- | +| `GetDirectoryPath` | `GetDirectoryPath(string filename = "")` | Obtém um caminho de diretório (com barra invertida final). Se `filename` for omitido, uma caixa de diálogo de seleção de pasta é aberta. Caso contrário, a parte do diretório de `filename` é retornada. | +| `GetFileName` | `GetFileName()` | Abre uma caixa de diálogo de seleção de arquivo e retorna o caminho completo do arquivo escolhido. Retorna uma string vazia se o usuário cancelar. | +| `GetFileNames` | `GetFileNames()` | Abre uma caixa de diálogo de arquivo com seleção múltipla e retorna os caminhos completos dos arquivos escolhidos. Retorna um array vazio se o usuário cancelar. | +| `ReadProfiles` | `ReadProfiles(string filename)` | Lê os dados de perfil a partir do arquivo indicado. Se `filename` for omitido (ou não existir), uma caixa de diálogo de seleção de arquivo será aberta. | +| `SaveProfiles` | `SaveProfiles(string filename)` | Salva os dados de perfil no arquivo indicado. Se `filename` for omitido, uma caixa de diálogo de salvamento será aberta. | +| `ReadCrystals` | `ReadCrystals(string filename)` | Lê os dados de cristal a partir do arquivo indicado. Se `filename` for omitido (ou não existir), uma caixa de diálogo de seleção de arquivo será aberta. | +| `SaveCrystals` | `SaveCrystals(string filename)` | Salva os dados de cristal no arquivo indicado. Se `filename` for omitido, uma caixa de diálogo de salvamento será aberta. | +| `SaveMetafile` | `SaveMetafile(string filename)` | Salva o padrão atual como um Windows Metafile (`.emf`). Se `filename` for omitido, uma caixa de diálogo de salvamento será aberta. | +| `SaveText` | `SaveText(string text, string filename)` | Salva o conteúdo de texto indicado em um arquivo `.txt`. Se `filename` for omitido, uma caixa de diálogo de salvamento será aberta. | + +### PDI.Drawing — Visualização de desenho + +| Membro | Assinatura | Descrição | +| --- | --- | --- | +| `MaxX` | `MaxX (get/set)` | Obtém/Define o limite superior do eixo X (o maior valor que o eixo pode assumir, não a visualização atual). | +| `MinX` | `MinX (get/set)` | Obtém/Define o limite inferior do eixo X (o menor valor que o eixo pode assumir, não a visualização atual). | +| `MaxY` | `MaxY (get/set)` | Obtém/Define o limite superior do eixo Y (o maior valor que o eixo pode assumir, não a visualização atual). | +| `MinY` | `MinY (get/set)` | Obtém/Define o limite inferior do eixo Y (o menor valor que o eixo pode assumir, não a visualização atual). | +| `EndX` | `EndX (get/set)` | Obtém/Define a borda direita (fim) do eixo X na visualização de desenho atual. | +| `StartX` | `StartX (get/set)` | Obtém/Define a borda esquerda (início) do eixo X na visualização de desenho atual. | +| `EndY` | `EndY (get/set)` | Obtém/Define a borda superior (fim) do eixo Y na visualização de desenho atual. | +| `StartY` | `StartY (get/set)` | Obtém/Define a borda inferior (início) do eixo Y na visualização de desenho atual. | +| `SetBounds` | `SetBounds(double startX, double endX, double startY, double endY)` | Define a visualização de desenho fornecendo as quatro bordas (StartX, EndX, StartY, EndY). | + +### PDI.Crystal — Cristal selecionado + +Os parâmetros de rede `CellA`–`CellC` estão em \( \mathrm{\AA} \), e `CellAlpha`–`CellGamma` estão em graus (deg). + +| Membro | Assinatura | Descrição | +| --- | --- | --- | +| `CellVolume` | `CellVolume (get)` | Obtém o volume da célula (\( \mathrm{\AA}^3 \)) do cristal selecionado. Retorna 0 se nenhum cristal estiver selecionado. | +| `Pressure` | `Pressure(double volume = 0)` | Obtém a pressão (GPa) do cristal selecionado, calculada a partir de sua EOS. Se `volume` for 0 (padrão), o volume de célula atual é usado. | +| `Name` | `Name (get/set)` | Obtém/Define o nome do cristal selecionado. | +| `CellA` | `CellA (get/set)` | Obtém/Define o parâmetro de rede a (\( \mathrm{\AA} \)) do cristal selecionado. | +| `CellB` | `CellB (get/set)` | Obtém/Define o parâmetro de rede b (\( \mathrm{\AA} \)) do cristal selecionado. | +| `CellC` | `CellC (get/set)` | Obtém/Define o parâmetro de rede c (\( \mathrm{\AA} \)) do cristal selecionado. | +| `CellAlpha` | `CellAlpha (get/set)` | Obtém/Define o parâmetro de rede alfa (deg) do cristal selecionado. | +| `CellBeta` | `CellBeta (get/set)` | Obtém/Define o parâmetro de rede beta (deg) do cristal selecionado. | +| `CellGamma` | `CellGamma (get/set)` | Obtém/Define o parâmetro de rede gama (deg) do cristal selecionado. | + +### PDI.CrystalList — Lista de cristais + +| Membro | Assinatura | Descrição | +| --- | --- | --- | +| `Open` | `Open()` | Abre a janela 'Crystal List'. | +| `Close` | `Close()` | Fecha a janela 'Crystal List'. | +| `Count` | `Count (get)` | Obtém o número total de cristais na lista. | +| `SelectedName` | `SelectedName (get)` | Obtém o nome do cristal atualmente selecionado. Retorna uma string vazia se nenhum cristal estiver selecionado. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Obtém/Define o índice do cristal atualmente selecionado. | +| `Select` | `Select(int index)` | Seleciona o cristal no índice indicado. | +| `Check` | `Check(int index = -1, bool state = true)` | Marca ou desmarca o cristal no índice indicado. Se `index` for -1, o cristal atualmente selecionado é o alvo. | +| `Uncheck` | `Uncheck(int index = -1)` | Desmarca o cristal no índice indicado. Se `index` for -1, o cristal atualmente selecionado será desmarcado. | +| `GetCellVolume` | `GetCellVolume (get)` | Obtém o volume da célula (\( \mathrm{\AA}^3 \)) do cristal selecionado. Igual a `PDI.Crystal.CellVolume`; mantido por compatibilidade retroativa. | + +### PDI.Profile — Perfil selecionado + +| Membro | Assinatura | Descrição | +| --- | --- | --- | +| `Comment` | `Comment (get/set)` | Obtém/Define o texto de comentário do perfil atualmente selecionado. | +| `Name` | `Name (get/set)` | Obtém/Define o nome de exibição do perfil atualmente selecionado. | + +### PDI.ProfileOperator — Aritmética de perfis + +Cada perfil é especificado pelo seu índice na lista. `output` é o nome dado ao perfil resultante. + +| Membro | Assinatura | Descrição | +| --- | --- | --- | +| `Average` | `Average(int[] indices, string output)` | Calcula a média dos perfis cujos índices estão listados em `indices` (por exemplo, `[1,3,5,9]`). `output` é o nome dado ao perfil resultante. | +| `AddTwoProfiles` | `AddTwoProfiles(int index1, int index2, string output)` | Calcula profile1 + profile2. Cada perfil é especificado pelo seu índice. `output` é o nome dado ao perfil resultante. | +| `SubtractTwoProfiles` | `SubtractTwoProfiles(int index1, int index2, string output)` | Calcula profile1 − profile2. Cada perfil é especificado pelo seu índice. `output` é o nome dado ao perfil resultante. | +| `MultiplyTwoProfiles` | `MultiplyTwoProfiles(int index1, int index2, string output)` | Calcula profile1 × profile2. Cada perfil é especificado pelo seu índice. `output` é o nome dado ao perfil resultante. | +| `DivideTwoProfiles` | `DivideTwoProfiles(int index1, int index2, string output)` | Calcula profile1 ÷ profile2. Cada perfil é especificado pelo seu índice. `output` é o nome dado ao perfil resultante. | + +### PDI.ProfileList — Lista de perfis + +| Membro | Assinatura | Descrição | +| --- | --- | --- | +| `Open` | `Open()` | Abre a janela 'Profile List'. | +| `Close` | `Close()` | Fecha a janela 'Profile List'. | +| `DeleteAll` | `DeleteAll()` | Exclui todos os perfis da lista (sem caixa de diálogo de confirmação). | +| `Delete` | `Delete(int index)` | Exclui o perfil no índice indicado. | +| `Count` | `Count (get)` | Obtém o número total de perfis na lista. | +| `SelectedName` | `SelectedName (get)` | Obtém o nome do perfil atualmente selecionado. Retorna uma string vazia se nenhum perfil estiver selecionado. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Obtém/Define o índice do perfil atualmente selecionado. | +| `Select` | `Select(int index)` | Seleciona o perfil no índice indicado. | +| `Check` | `Check(int index = -1, bool state = true)` | Marca ou desmarca o perfil no índice indicado. Se `index` for -1, o perfil atualmente selecionado é o alvo. | +| `Uncheck` | `Uncheck(int index = -1)` | Desmarca o perfil no índice indicado. Se `index` for -1, o perfil atualmente selecionado será desmarcado. | +| `CheckAll` | `CheckAll()` | Marca todos os perfis da lista. | +| `UncheckAll` | `UncheckAll()` | Desmarca todos os perfis da lista. | + +### PDI.Fitting — Ajuste de picos + +Opera a janela [Ajuste de picos de difração](6-fitting-diffraction-peaks.md). + +| Membro | Assinatura | Descrição | +| --- | --- | --- | +| `Open` | `Open()` | Abre a janela 'Fitting peaks'. | +| `Close` | `Close()` | Fecha a janela 'Fitting peaks'. | +| `Apply` | `Apply()` | Aplica os parâmetros de rede otimizados ao cristal selecionado (equivalente a clicar no botão `Confirm` na janela de ajuste). | +| `Check` | `Check(int index = -1, bool state = true)` | Marca ou desmarca o plano de rede no índice indicado. Se `index` for -1, o plano atualmente selecionado é o alvo. | +| `Uncheck` | `Uncheck(int index = -1)` | Desmarca o plano de rede no índice indicado. Se `index` for -1, o plano atualmente selecionado será desmarcado. | +| `Select` | `Select(int index)` | Seleciona o plano de rede no índice indicado. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Obtém/Define o índice do plano de rede atualmente selecionado. | +| `Range` | `Range(double range)` | Define a faixa de busca de picos para o plano de rede atualmente selecionado (na mesma unidade do eixo X). | + +### PDI.Sequential — Análise sequencial + +Opera a janela [Análise sequencial](7-sequential-analysis.md). Os getters de CSV retornam os resultados da análise sequencial mais recente como uma string CSV. + +| Membro | Assinatura | Descrição | +| --- | --- | --- | +| `Directory` | `Directory (get/set)` | Obtém/Define o caminho completo do diretório onde os resultados da análise sequencial são salvos. | +| `Open` | `Open()` | Abre a janela 'Sequential Analysis'. | +| `Close` | `Close()` | Fecha a janela 'Sequential Analysis'. | +| `Execute` | `Execute()` | Executa a análise sequencial em todos os perfis marcados. | +| `GetCSV_2theta` | `GetCSV_2theta()` | Obtém os resultados de 2-teta da análise sequencial mais recente como uma string CSV. | +| `GetCSV_D` | `GetCSV_D()` | Obtém os resultados de espaçamento d da análise sequencial mais recente como uma string CSV. | +| `GetCSV_FWHM` | `GetCSV_FWHM()` | Obtém os resultados de FWHM da análise sequencial mais recente como uma string CSV. | +| `GetCSV_Intensity` | `GetCSV_Intensity()` | Obtém os resultados de intensidade de pico da análise sequencial mais recente como uma string CSV. | +| `GetCSV_CellConstants` | `GetCSV_CellConstants()` | Obtém os resultados de parâmetros de rede da análise sequencial mais recente como uma string CSV. | +| `GetCSV_Pressure` | `GetCSV_Pressure()` | Obtém os resultados de pressão da análise sequencial mais recente como uma string CSV. | +| `GetCSV_Singh` | `GetCSV_Singh()` | Obtém os resultados da equação de Singh da análise sequencial mais recente como uma string CSV. | +| `AutoSave2theta` | `AutoSave2theta (get/set)` | Obtém/Define se os resultados de 2-teta são salvos automaticamente após cada execução da análise sequencial. | +| `AutoSaveDspacing` | `AutoSaveDspacing (get/set)` | Obtém/Define se os resultados de espaçamento d são salvos automaticamente após cada execução da análise sequencial. | +| `AutoSaveFWHM` | `AutoSaveFWHM (get/set)` | Obtém/Define se os resultados de FWHM são salvos automaticamente após cada execução da análise sequencial. | +| `AutoSaveIntensity` | `AutoSaveIntensity (get/set)` | Obtém/Define se os resultados de intensidade de pico são salvos automaticamente após cada execução da análise sequencial. | +| `AutoSaveCellConstants` | `AutoSaveCellConstants (get/set)` | Obtém/Define se os resultados de parâmetros de rede são salvos automaticamente após cada execução da análise sequencial. | +| `AutoSavePressure` | `AutoSavePressure (get/set)` | Obtém/Define se os resultados de pressão são salvos automaticamente após cada execução da análise sequencial. | +| `AutoSaveSingh` | `AutoSaveSingh (get/set)` | Obtém/Define se os resultados da equação de Singh são salvos automaticamente após cada execução da análise sequencial. | + +## Exemplo de macro + +Como um dos exemplos incorporados, aqui está uma macro que executa a análise sequencial e salva os resultados em CSV. + +```python +# Check all profiles, run sequential analysis, then obtain 2-theta / d-spacing / +# cell-constant / pressure results as CSV strings and save each to a file. +PDI.ProfileList.CheckAll() +PDI.Sequential.Open() +PDI.Sequential.Execute() +dir_path = PDI.File.GetDirectoryPath() +PDI.File.SaveText(PDI.Sequential.GetCSV_2theta(), dir_path + "seq_2theta.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_D(), dir_path + "seq_d.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_CellConstants(), dir_path + "seq_cell.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_Pressure(), dir_path + "seq_pressure.csv") +``` + +Você pode navegar pelos outros exemplos usando o botão `Show samples` no editor. diff --git a/docs/src/pt/appendix/algorithms.md b/docs/src/pt/appendix/algorithms.md new file mode 100644 index 0000000..61ae7ed --- /dev/null +++ b/docs/src/pt/appendix/algorithms.md @@ -0,0 +1,247 @@ + +# Algoritmos + +Esta página descreve os principais algoritmos numéricos usados internamente pelo PDIndexer. É uma versão migrada e reorganizada do PDF explicativo (`PDIndexerAlgorithm.pdf`) que costumava ser distribuído junto com o programa. O objetivo é transmitir *o que é minimizado e como é resolvido*, em vez de todo o rigor matemático. + +Três tópicos são abordados: + +1. [Refinamento do parâmetro de rede](#lattice-refinement) — mínimos quadrados lineares +2. [Ajuste de picos](#peak-fitting) — mínimos quadrados não lineares pelo método de Marquardt e as funções de perfil +3. [Derivação da spline cúbica](#cubic-spline) — curva de fundo + +Para a teoria das equações de estado (EOS), consulte [Equações de estado](../5-equation-of-states.md). + +--- + +## Refinamento do parâmetro de rede {#lattice-refinement} + +### Mínimos quadrados lineares generalizados + +Dados \( n \) conjuntos de observações \( (X^1_1, X^2_1, \dots, X^m_1, Z_1),\ (X^1_2, X^2_2, \dots, X^m_2, Z_2),\ \dots,\ (X^1_n, X^2_n, \dots, X^m_n, Z_n) \), o ajuste da equação de observação linear + +$$Z = a^1 X^1 + a^2 X^2 + \dots + a^m X^m$$ + +sobre os \( m \) parâmetros \( (a^1, a^2, \dots, a^m) \) é obtido minimizando a soma dos quadrados dos resíduos. Em forma matricial, + +$$ +\mathbf{a}=\begin{pmatrix}a^1\\ \vdots\\ a^m\end{pmatrix},\quad +X=\begin{pmatrix}X^1_1 & X^2_1 & \cdots & X^m_1\\ X^1_2 & X^2_2 & \cdots & X^m_2\\ \vdots & & & \vdots\\ X^1_n & X^2_n & \cdots & X^m_n\end{pmatrix},\quad +Y=\begin{pmatrix}Y_1\\ \vdots\\ Y_n\end{pmatrix},\quad +W=\begin{pmatrix}W_1 & 0 & \cdots & 0\\ 0 & W_2 & & \\ \vdots & & \ddots & \\ 0 & & & W_n\end{pmatrix} +$$ + +onde \( W \) é uma matriz diagonal de pesos. Minimizar a soma ponderada dos quadrados + +$$\Delta^2 = (X\mathbf{a}-Y)^{\mathsf{T}}\,W\,(X\mathbf{a}-Y)$$ + +igualando a zero sua derivada em relação a \( \mathbf{a} \), + +$$\delta\Delta^2 = 2\,\delta\mathbf{a}^{\mathsf{T}}\left(X^{\mathsf{T}}W X\,\mathbf{a} - X^{\mathsf{T}}W Y\right) = 0,$$ + +fornece a solução + +$$\mathbf{a} = (X^{\mathsf{T}}W X)^{-1}\,X^{\mathsf{T}}W Y.$$ + +### Ajuste do tensor métrico recíproco + +No refinamento do parâmetro de rede, a equação de observação depende do sistema cristalino, mas no caso mais geral (triclínico) a relação entre o espaçamento interplanar \( d \) e os índices \( (h,k,l) \), + +$$\left(\frac{1}{d}\right)^2 = h^2 a^{*2} + k^2 b^{*2} + l^2 c^{*2} + 2kl\,b^*c^*\cos\alpha^* + 2lh\,c^*a^*\cos\beta^* + 2hk\,a^*b^*\cos\gamma^*,$$ + +é tratada como um modelo linear: + +$$ +\mathbf{a}=\begin{pmatrix}a^*a^*\\ b^*b^*\\ c^*c^*\\ 2b^*c^*\cos\alpha^*\\ 2c^*a^*\cos\beta^*\\ 2a^*b^*\cos\gamma^*\end{pmatrix},\quad +X=\begin{pmatrix}h_1h_1 & k_1k_1 & l_1l_1 & k_1l_1 & l_1h_1 & h_1k_1\\ \vdots & & & & & \vdots\\ h_nh_n & k_nk_n & l_nl_n & k_nl_n & l_nh_n & h_nk_n\end{pmatrix},\quad +Y=\begin{pmatrix}(1/d_1)^2\\ \vdots\\ (1/d_n)^2\end{pmatrix} +$$ + +onde \( a^*, b^*, \dots \) são os parâmetros de rede recíprocos. Resolver isso com os mínimos quadrados lineares acima fornece as componentes do tensor métrico recíproco, a partir das quais os parâmetros de rede seguem. + +### Escolha dos pesos + +O peso depende do erro. Supondo que o erro esteja apenas no ângulo de difração \( 2\theta \), a resposta de \( G = (1/d)^2 = 4\sin^2\theta/\lambda^2 \) a \( \theta \) é + +$$\frac{\partial G}{\partial\theta} = \frac{4\sin(2\theta)}{\lambda^2},$$ + +de modo que uma variação \( \delta\theta \) desloca \( (1/d)^2 \) em \( \dfrac{4\sin(2\theta)}{\lambda^2}\delta\theta \). Portanto \( 1/\sin^2(2\theta) \) (o inverso do erro ao quadrado) é um peso apropriado para \( (1/d)^2 \): + +$$ +W=\begin{pmatrix} +1/\sin^2(2\theta_1) & 0 & \cdots & 0\\ +0 & 1/\sin^2(2\theta_2) & & \\ +\vdots & & \ddots & \\ +0 & & & 1/\sin^2(2\theta_n) +\end{pmatrix}. +$$ + +Aqui \( 1/\sin^2(2\theta) \) representa apenas a *razão* entre os inversos das variâncias dos pontos, não seu valor absoluto, e mesmo assim o ótimo é recuperado: em \( (X^{\mathsf{T}}W X)^{-1} X^{\mathsf{T}}W Y \) o fator \( W \) aparece duas vezes, de modo que a escala absoluta se cancela. + +### Erros dos parâmetros + +Os erros (variâncias) de \( \mathbf{a} \) vêm da diagonal de \( (X^{\mathsf{T}}W X)^{-1} \), mas como \( W \) foi fixado apenas até uma razão, a escala absoluta deve ser determinada separadamente. Usando a definição de variância, + +$$N - P = \sum_{i=1}^{n}\frac{\delta_i^2}{s_i}$$ + +(\( N \): número de dados, \( P \): número de parâmetros, \( \delta_i \): resíduo do \( i \)-ésimo dado, \( s_i \): variância do \( i \)-ésimo dado), a escala da variância é fixada a partir dos parâmetros obtidos como + +$$s = \frac{\sum_{i=1}^{n}(\delta_i^2 w_i)}{N - P},$$ + +e sua raiz quadrada é o erro. Este é o erro dos parâmetros de rede recíprocos; convertê-lo no erro dos parâmetros de rede requer propagar o erro adicionalmente, o que em princípio é simples. + +--- + +## Ajuste de picos {#peak-fitting} + +### Método de Marquardt + +O PDIndexer ajusta os picos com o **método de Marquardt** (Levenberg–Marquardt), um esquema iterativo não linear semelhante ao método de Newton. Ele combina convergência rápida com estabilidade e encontra o ótimo com precisão suficiente. + +Seja a função de ajuste \( F = F(a_1, a_2, \dots, a_m, X) \) e o resíduo nos parâmetros iniciais \( \mathbf{a}^0 \) + +$$R = \sum_{i=1}^{n}\left[Y_i - F(\mathbf{a}^0, X_i)\right]^2.$$ + +Construa a matriz \( m\times m \) \( \alpha \) e o vetor \( m \)-dimensional \( \beta \) da seguinte forma. Multiplicar apenas a diagonal por \( (1+\lambda) \) é a ideia central do método de Marquardt, com \( \lambda \) controlando a estabilidade e a velocidade de convergência: + +$$\alpha_{jk} = \sum_{i=1}^{n} w_i\,\frac{\partial F}{\partial a_j}\frac{\partial F}{\partial a_k}\quad(j\neq k),\qquad +\alpha_{jj} = (1+\lambda)\sum_{i=1}^{n} w_i\left(\frac{\partial F}{\partial a_j}\right)^2,$$ + +$$\beta_j = \sum_{i=1}^{n} w_i\left[Y_i - F(\mathbf{a}^0, X_i)\right]\frac{\partial F}{\partial a_j}.$$ + +Os parâmetros são atualizados por + +$$\mathbf{a}' = \mathbf{a}^0 + \alpha^{-1}\boldsymbol{\beta}.$$ + +Calcule o novo resíduo \( R' \) e: + +- se \( R' < R \), aceite a atualização e reduza \( \lambda \) (por um fator de 0,1–0,5); +- se \( R' > R \), rejeite a atualização e aumente \( \lambda \) (por um fator de 2–10). + +Repita até que a variação de \( R \) seja suficientemente pequena. Quando \( \lambda \to 0 \) o método se aproxima do método de Gauss–Newton, com convergência quadrática; para \( \lambda \) grande ele se aproxima da descida mais íngreme ao longo do gradiente do resíduo \( \nabla R \). Alternar continuamente entre os dois via \( \lambda \) produz convergência estável e rápida. + +### Funções de perfil + +O PDIndexer oferece a **função Pseudo Voigt** (uma mistura de Gaussiana e Lorentziana), a **função Pearson VII** (uma função de densidade de probabilidade) e suas extensões assimétricas **Split Pseudo Voigt** / **Split Pearson VII**. Por velocidade e estabilidade de convergência, a Symmetric Pseudo Voigt é o padrão. Todas as funções são normalizadas para área unitária. + +**Symmetric Pseudo Voigt** + +$$f(x,\eta,H_k)=\frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4\left(\dfrac{x}{H_k}\right)^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot 2^{-4\left(\frac{x}{H_k}\right)^2}\right)$$ + +**Split Pseudo Voigt (Toraya 1990, modificada)** + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_h-\eta_l)(Z-1)}{(1+e^{A})(\eta_h+Z(1-\eta_h))}}\left(\eta_l\,\frac{1}{1+(1+e^{-A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_l)Z\cdot 2^{-4(1+e^{-A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x<0)$$ + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_l-\eta_h)(Z-1)}{(1+e^{-A})(\eta_h+Z(1-\eta_h))}}\left(\eta_h\,\frac{1}{1+(1+e^{A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_h)Z\cdot 2^{-4(1+e^{A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x>0)$$ + +**Symmetric Pearson VII** + +$$f(x,R,H_k)=\frac{2\sqrt{2^{1/R}-1}\,\Gamma(R)}{\sqrt{\pi}\,\Gamma(R-1/2)\,H_k}\left(1+4(2^{1/R}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R}$$ + +**Split Pearson VII (Toraya 1990, modificada)** + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{-A})^2(2^{1/R_l}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_l}\quad(x<0)$$ + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{A})^2(2^{1/R_h}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_h}\quad(x>0)$$ + +As duas primeiras são simétricas em torno de \( x=0 \), enquanto as formas split mudam de forma dependendo do sinal de \( x \) para expressar a assimetria (como uma cauda no lado de baixo ângulo). Em geral, a Pearson VII tende a dar o melhor ajuste (resíduo menor), enquanto a Pseudo Voigt tende a convergir de forma mais estável. + +#### Símbolos + +| Símbolo | Significado | +| --- | --- | +| \( H_k \) | largura total à meia altura (FWHM) | +| \( \pi \) | a constante do círculo | +| \( \eta \) (\( \eta_l, \eta_h \)) | razão de mistura Lorentziana/Gaussiana (lado de baixo ângulo / alto ângulo para as formas split) | +| \( \Gamma \) | função gama | +| \( R \) (\( R_l, R_h \)) | expoente de Pearson | +| \( A \) | parâmetro de assimetria | +| \( Z \) | constante de normalização (\( \sqrt{\pi\ln 2} \)) | + +### Função de ajuste com fundo + +Na prática, a função de perfil \( f \) é estendida com um fundo linear: + +$$F(\theta,\Theta,B_1,B_2) = I\cdot f(\theta-\Theta) + B_1 + B_2(\theta-\Theta)$$ + +(\( I \): intensidade integrada, \( B_1, B_2 \): fundo linear, \( \Theta \): centro do pico, \( \theta \): posição observada). Dentro de um intervalo dado, os parâmetros são variados pelo método de Marquardt de modo que \( R = \sum (Y - F)^2 \) seja minimizado. + +As derivadas parciais de cada função são complexas; o método de Marquardt usa esses gradientes analíticos. Expressões representativas são dadas a seguir para referência. + +??? note "Derivadas parciais da Symmetric Pseudo Voigt" + + Escrevendo \( u = \dfrac{\theta-\Theta}{H_k} \), + + $$\frac{\partial F}{\partial I} = \frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4u^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \eta} = \frac{2I}{H_k\pi}\left(\frac{1}{1+4u^2}-\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial H_k} = -\frac{2I}{\pi}\left(\eta\,\frac{H_k^2-4(\theta-\Theta)^2}{\{H_k^2+4(\theta-\Theta)^2\}^2}+(1-\eta)\frac{\sqrt{\pi\ln 2}}{H_k^2}\,e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \theta} = \frac{16(\theta-\Theta)I}{H_k^3\pi}\left(\eta\,\frac{1}{(1+4u^2)^2}+(1-\eta)\ln 2\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)+B_2$$ + + $$\frac{\partial F}{\partial B_1} = 1,\qquad \frac{\partial F}{\partial B_2} = \theta-\Theta$$ + +??? note "Derivadas parciais da Pearson VII" + + As derivadas simples em relação à intensidade e ao fundo (\( \partial F/\partial I,\ \partial F/\partial B_1,\ \partial F/\partial B_2 \)) são omitidas. O documento original denota o expoente de Pearson tanto por \( R \) quanto por \( m \) (a mesma grandeza). Escrevendo \( u = \dfrac{\theta-\Theta}{H_k} \), + + $$\frac{\partial F}{\partial \Theta} = \frac{8mI(\theta-\Theta)}{H_k^2}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial H_k} = \frac{8mI(\theta-\Theta)^2}{H_k^3}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial m} = \left(1+4(2^{1/R}-1)u^2\right)^{-R}\left(\frac{4\cdot 2^{1/R}(\theta-\Theta)^2\ln 2}{m\left(H_k^2+4(2^{1/R}-1)(\theta-\Theta)^2\right)} - \ln\!\left(1+4(2^{1/R}-1)u^2\right)\right)$$ + +--- + +## Derivação da spline cúbica {#cubic-spline} + +O PDIndexer usa uma curva spline cúbica para traçar o fundo. A forma verdadeira do fundo não pode ser resolvida exatamente, mas o programa detecta automaticamente as regiões sem pico e conecta os pontos detectados com uma spline para formar a curva de fundo. Uma spline aproxima os dados de forma uniforme, incluindo suas derivadas, e a aproximação melhora à medida que os pontos de dados são tornados mais densos. + +Dados \( n \) pontos \( (X_1,Y_1), (X_2,Y_2), \dots, (X_{n-1},Y_{n-1}), (X_n,Y_n) \), procuramos uma curva que seja cúbica em cada intervalo e se una suavemente de modo que valor, inclinação e curvatura coincidam em cada ponto (os dois intervalos das extremidades \( \{-\infty, X_1\} \) e \( \{X_n, \infty\} \) são considerados lineares). + +Seja a função no intervalo \( \{X_{m-1}, X_m\} \) + +$$F_m = a_m X^3 + b_m X^2 + c_m X + d_m.$$ + +**Pontos interiores (\( 2 \le m \le n-1 \)).** A continuidade de valor, primeira derivada e segunda derivada fornece + +$$F_m(X_m) = a_m X_m^3 + b_m X_m^2 + c_m X_m + d_m = Y_m$$ + +$$F_{m+1}(X_m) = a_{m+1} X_m^3 + b_{m+1} X_m^2 + c_{m+1} X_m + d_{m+1} = Y_m$$ + +$$F_m'(X_m) = 3a_m X_m^2 + 2b_m X_m + c_m = F_{m+1}'(X_m) = 3a_{m+1} X_m^2 + 2b_{m+1} X_m + c_{m+1}$$ + +$$F_m''(X_m) = 6a_m X_m + 2b_m = F_{m+1}''(X_m) = 6a_{m+1} X_m + 2b_{m+1}$$ + +— ou seja, **\( 4n-8 \) condições**. + +**Início (\( m=1 \), o intervalo da extremidade esquerda é linear):** + +$$F_1(X_1) = c_1 X_1 + d_1 = Y_1$$ + +$$F_2(X_1) = a_2 X_1^3 + b_2 X_1^2 + c_2 X_1 + d_2 = Y_1$$ + +$$F_1'(X_1) = c_1 = F_2'(X_1) = 3a_2 X_1^2 + 2b_2 X_1 + c_2$$ + +$$F_1''(X_1) = F_2''(X_1) = 6a_2 X_1 + 2b_2 = 0$$ + +— **4 condições**. O **fim (\( m=n \))** fornece da mesma forma + +$$F_n(X_n) = a_n X_n^3 + b_n X_n^2 + c_n X_n + d_n = Y_n$$ + +$$F_{n+1}(X_n) = c_{n+1} X_n + d_{n+1} = Y_n$$ + +$$F_n'(X_n) = 3a_n X_n^2 + 2b_n X_n + c_n = F_{n+1}'(X_n) = c_{n+1}$$ + +$$F_n''(X_n) = 6a_n X_n + 2b_n = F_{n+1}''(X_n) = 0$$ + +— outras **4 condições**. + +No total, \( 4n \) condições determinam \( 4n \) incógnitas, reduzindo o problema a um sistema de equações simultâneas. Escrevê-lo como uma matriz e invertê-la resolve o problema facilmente. + +--- + +## Páginas relacionadas + +- [6. Ajuste de picos de difração](../6-fitting-diffraction-peaks.md) — como usá-lo na prática +- [Equações de estado](../5-equation-of-states.md) — teoria de EOS como as equações de Birch–Murnaghan e Mie–Grüneisen diff --git a/docs/src/pt/appendix/file-formats.md b/docs/src/pt/appendix/file-formats.md new file mode 100644 index 0000000..3a36cab --- /dev/null +++ b/docs/src/pt/appendix/file-formats.md @@ -0,0 +1,110 @@ + +# Formatos de arquivo + +Os arquivos que o PDIndexer lê e grava se dividem em três grupos: **dados de perfil**, **listas de cristais / estruturas cristalinas** e **saída de desenho**. Todas essas operações de E/S são acessadas a partir do menu **Arquivo (File)** da [janela principal](../1-main-window.md). + +Esta página resume as extensões suportadas, a direção de E/S e observações em forma de tabela. + +--- + +## Dados de perfil + +### Leitura (Read profile(s)) + +**Arquivo → Ler perfil(is) (Read profile(s))** permite carregar vários arquivos de uma só vez. Além do formato próprio do PDIndexer `pdi` / `pdi2`, ele suporta uma variedade de formatos de texto e binários de ângulo-vs-intensidade (ou energia-vs-intensidade), como o `csv` do WinPIP, o `chi` do Fit2D e o `ras` da Rigaku. Mesmo formatos não listados abaixo podem geralmente ser lidos: qualquer arquivo de texto simples de ângulo-vs-intensidade recorre a um analisador genérico. + +| Extensão | Origem / formato | Observações | +| --- | --- | --- | +| `pdi` / `pdi2` | Formato nativo do PDIndexer | Mantém o perfil junto com suas informações associadas (fonte de onda, comprimento de onda, tempo de exposição, etc.). `pdi2` é a versão atual. A caixa de diálogo do Conversor de dados não é exibida ao ler esses arquivos. | +| `csv` | Saída do WinPIP (separado por vírgula: `angle,intensity`) | Importado pela caixa de diálogo do Conversor de dados, onde você especifica o significado do eixo horizontal, a fonte de onda e o comprimento de onda. | +| `tsv` | Separado por tabulação (`angle` `[TAB]` `intensity`) | Importado como texto genérico. | +| `chi` | Saída do Fit2D | As linhas de cabeçalho iniciais são ignoradas; as colunas 2 e 4 dos dados de quatro colunas são tomadas como ângulo e intensidade. | +| `ras` | Formato Rigaku | Formato de texto que também contém informações do instrumento. | +| `nxs` | NeXus / HDF5 (SSD, múltiplos detectores) | Pode conter vários canais (histogramas); cada um é calibrado em energia e importado separadamente. | +| `npd` | Perfil EDX (SSD) | Lê `EGC0/1/2`, `2Theta`, `Live time`, etc. do cabeçalho e converte o número do canal em energia. | +| `xbm` | Formato binário EDX (p. ex. SP-8 BL04B2) | Metadados como nome da amostra, condições de medição e coeficientes de calibração EGC são importados como comentário. | +| `rpt` | Formato Genie (SSD) | Lê o ângulo de saída (take-off), o tempo de exposição e o EGC do cabeçalho. | +| `xy` | Texto de duas colunas calibrado com pyFAI | Lê o comprimento de onda do cabeçalho e importa ângulo vs. intensidade. | +| `gsa` | Dados GSAS (bloco `BANK`) | Importa as três colunas: ângulo, intensidade, erro. | +| Outro | Texto genérico de ângulo-vs-intensidade | O delimitador vírgula / espaço em branco / tabulação é detectado automaticamente (pela caixa de diálogo do Conversor de dados). | + +!!! note "Carregar vários arquivos de uma vez" + Ao selecionar e ler múltiplos arquivos, depois que você confirma as configurações do Conversor de dados para o primeiro arquivo, uma mensagem pergunta se deseja reutilizar as mesmas configurações para os arquivos restantes. Escolher **Sim (Yes)** processa o restante sem exibir a caixa de diálogo, o que acelera o carregamento. + +### Caixa de diálogo do Conversor de dados (Data Converter) + +Ao ler qualquer arquivo diferente de `pdi` / `pdi2` (`csv`, `chi`, `ras`, `nxs`, `npd`, `xbm`, `rpt`, `xy`, `gsa` e texto genérico), a caixa de diálogo do **Conversor de dados (Data Converter)** se abre. É onde você mapeia as colunas numéricas importadas para as grandezas físicas corretas usadas internamente pelo PDIndexer. + +![Caixa de diálogo do Conversor de dados](../../assets/cap-pt-auto/FormDataConverter.png) + +A caixa de diálogo oferece as configurações a seguir. + +| Configuração | Descrição | +| --- | --- | +| Eixo horizontal (Horizontal Axis) | A grandeza física (2θ, energia, espaçamento d, número de onda, TOF, etc.) e a unidade representadas pela primeira coluna importada. | +| Fonte de onda / comprimento de onda | Raio X / nêutron / elétron, e a linha característica de raios X (Kα, etc.) ou o comprimento de onda. Isso determina a conversão para espaçamento d e 2θ. | +| Tempo de exposição (por passo) | O tempo de exposição por passo em segundos. Usado para exibição de CPS e normalização de intensidade. | +| Para dados SSD | Para dados SSD (EDX) como `rpt` / `npd` / `xbm` / `nxs`, defina os coeficientes \(a_0, a_1, a_2\) que convertem o número do canal \(n\) em energia \(E\). Quando há múltiplos detectores, você pode habilitar/desabilitar cada um e definir seus coeficientes individualmente. | +| Corte de baixa energia | Quando marcado, os pontos de dados abaixo da energia especificada são excluídos na importação. | + +Para dados SSD, o número do canal \(n\) é convertido em energia \(E\) (em eV) por uma calibração quadrática: + +$$ +E = a_0 + a_1\,n + a_2\,n^2 +$$ + +Ao ler texto genérico (um formato "outro"), a caixa de diálogo mostra o conteúdo real do arquivo em uma caixa de texto para que você possa definir o eixo horizontal, a fonte de onda, e assim por diante, enquanto inspeciona os dados. O delimitador (vírgula / espaço em branco / tabulação) e o número de linhas de cabeçalho iniciais a ignorar são detectados automaticamente. + +!!! tip "Monitorar a área de transferência / uma pasta" + Habilitar **Opções → Monitorar área de transferência (Watch Clipboard)** permite que o PDIndexer importe automaticamente perfis copiados de outros aplicativos, como o IPAnalyzer. Habilitar **Monitorar arquivo (Watch File)** lê automaticamente arquivos `pdi` recém-criados em uma pasta escolhida. + +### Salvamento e exportação + +**Arquivo → Salvar perfil(is) (Save profile(s))** salva todos os perfis carregados no formato nativo do PDIndexer `pdi2`. + +**Arquivo → Exportar o(s) perfil(is) selecionado(s) (Export the selected profile(s))** grava o perfil selecionado em um dos seguintes formatos. + +| Extensão / formato | Direção | Observações | +| --- | --- | --- | +| `pdi2` | Saída | Formato nativo do PDIndexer. Salva todos os perfis de uma só vez. | +| `csv` | Saída | Separado por vírgula (ângulo, intensidade). | +| `tsv` | Saída | Separado por tabulação (ângulo e intensidade separados por uma tabulação). | +| `gsa` (GSAS) | Saída | Formato GSAS para análise de Rietveld. Você pode revisar o conteúdo na tela de exportação abaixo. | + +#### Exportação no formato GSAS + +Ao escolher o formato GSAS, uma tela de exportação aparece para que você possa revisar o que será gravado. A linha 1 é o nome do perfil, a linha 2 é um cabeçalho `BANK 1 … CONST … FXYE`, e as linhas seguintes contêm três colunas: ângulo, intensidade e erro. O erro é tomado dos próprios dados de erro do perfil quando presentes; caso contrário, \(\sqrt{\text{intensity}}\) é usado. + +![Tela de exportação GSAS](../../assets/cap-pt-auto/FormExportGSAS.png) + +!!! note "Escala do ângulo" + Para dados comuns de dispersão angular, os valores de ângulo são gravados multiplicados por 100 (a convenção `CONST` do GSAS). Para dados de nêutrons TOF, os valores são gravados como estão, sem escala. + +--- + +## Listas de cristais e estruturas cristalinas + +As listas de cristais são salvas e carregadas como arquivos XML (extensão `xml`). Estruturas cristalinas individuais podem ser importadas de CIF / AMC. Consulte [Parâmetros do cristal](../3-crystal-parameter.md) para detalhes. + +| Operação (menu Arquivo) | Extensão | Direção | Observações | +| --- | --- | --- | --- | +| Carregar cristais (como nova lista) | `xml` | Entrada | Carrega uma lista de cristais e substitui a lista atual (a lista atual é descartada). | +| Carregar cristais (e adicionar à lista atual) | `xml` | Entrada | Carrega uma lista de cristais e a acrescenta ao final da lista atual. | +| Salvar cristais | `xml` | Saída | Salva a lista de cristais atual em um arquivo. | +| Importar CIF, AMC... | `cif` / `amc` | Entrada | Adiciona dados de estrutura no formato CIF ou no formato AMC (AMCSD) à lista de cristais atual. | +| Exportar o cristal selecionado para CIF | `cif` | Saída | Salva o cristal selecionado como um arquivo de dados de estrutura CIF. | +| Reverter cristais ao estado inicial | — | — | Restaura a lista de cristais ao seu estado padrão como instalado. | + +--- + +## Saída de desenho (visualizador de perfis) + +O perfil atualmente exibido na janela principal pode ser copiado para a área de transferência como imagem ou salvo como um metafile vetorial. + +| Operação (menu Arquivo) | Formato | Direção | Observações | +| --- | --- | --- | --- | +| Copiar para a área de transferência (como dados Bitmap) | Bitmap | Área de transferência | Copia o conteúdo do visualizador para a área de transferência como imagem bitmap. | +| Copiar para a área de transferência (como dados Metafile) | Metafile (vetorial) | Área de transferência | Copia o conteúdo do visualizador para a área de transferência em forma vetorial. | +| Salvar como Metafile | `emf` (EMF) | Saída | Salva no formato EMF (Enhanced Metafile). Como preserva as informações vetoriais e de fonte, o `emf` salvo pode ser lido no PowerPoint e no Word. | + +Além disso, **Configurar página (Page Setup)**, **Visualizar impressão (Print Preview)** e **Imprimir (Print)** permitem imprimir diretamente a faixa atual de ângulo e intensidade. diff --git a/docs/src/pt/appendix/runtime-and-installation.md b/docs/src/pt/appendix/runtime-and-installation.md new file mode 100644 index 0000000..9db67b1 --- /dev/null +++ b/docs/src/pt/appendix/runtime-and-installation.md @@ -0,0 +1,72 @@ + +# Ambiente de execução e instalação + +Esta página descreve como instalar o PDIndexer e o ambiente recomendado para uma operação confortável. + +## Instalação + +Baixe a versão mais recente na página de releases do GitHub. + +- Download: + +O método recomendado é o instalador MSI. Baixe `PDIndexer-setup.msi` (x64) e clique duas vezes para iniciar a instalação. No Windows on Arm (por exemplo, PCs com Snapdragon), baixe `PDIndexer-setup_arm64.msi` em vez disso. + +Se a instalação por MSI estiver bloqueada em um PC Windows gerenciado, use o pacote ZIP sem instalação como alternativa. Baixe o ZIP portátil (`PDIndexer-v..zip` para x64, ou `PDIndexer-v._arm64.zip` para Arm), extraia a pasta inteira para um local com permissão de escrita para o usuário e execute `PDIndexer.exe` a partir da pasta extraída. Não execute `PDIndexer.exe` diretamente de dentro do visualizador de ZIP. + +!!! note "Sobre o aviso de proteção do Windows" + Ao executar software de pesquisa recém-baixado e sem assinatura, o Windows pode exibir um aviso do SmartScreen ("O Windows protegeu o seu PC"). Se isso acontecer, clique em **Mais informações** e escolha **Executar assim mesmo** para continuar. + +!!! note "Sobre o pacote ZIP sem instalação" + O pacote ZIP destina-se a ser uma alternativa para ambientes em que a instalação por MSI, a aprovação de administrador ou a instalação separada do .NET Desktop Runtime são difíceis. Ele não é uma pasta de configurações totalmente autocontida: o PDIndexer ainda armazena as configurações do usuário e os dados padrão copiados na pasta AppData do usuário atual, e pode armazenar opções por usuário em `HKEY_CURRENT_USER\Software\Crystallography\PDIndexer`. + +## Requisitos de execução + +O runtime a seguir é necessário quando o PDIndexer é instalado a partir do instalador MSI. + +| Item | Requisito | +| --- | --- | +| SO | Windows (64 bits, x64 ou Arm64) | +| Runtime | `.NET Desktop Runtime 10.0` (o **Desktop Runtime**, não o simples **.NET Runtime**; no Windows on Arm, o build **Arm64**) | + +!!! warning "Escolha o Desktop Runtime" + A página de download oferece dois produtos: o ".NET Runtime" e o ".NET Desktop Runtime". Como o PDIndexer é uma aplicação WinForms, certifique-se de instalar o **.NET Desktop Runtime**. O simples ".NET Runtime" sozinho não iniciará o programa. + +- Baixar o runtime: + +O pacote ZIP sem instalação é autocontido para a arquitetura correspondente (x64 ou Arm64) e não requer uma instalação separada do .NET Desktop Runtime. + +!!! note "Sobre a versão indicada em documentos mais antigos" + O manual legado (docx) menciona ".NET Desktop Runtime 6.0 ou posterior", mas o PDIndexer atual requer **.NET 10.0**. Siga o requisito da versão mais recente. + +## Ambiente recomendado + +Alguns recursos do PDIndexer exigem recursos computacionais consideráveis. Para melhorar a velocidade, o cálculo é multithread sempre que possível. Para um uso confortável, recomenda-se um computador com as seguintes especificações de alto desempenho. + +| Item | Recomendado | +| --- | --- | +| SO | Windows 11 (Windows 10 ou posterior, 64 bits, também funciona) | +| RAM | 16 GB ou mais | +| CPU | 8 núcleos ou mais (eficaz para cálculo multithread) | + +!!! tip "Benefício do multithreading" + Cálculos de padrões de difração usando estruturas cristalinas, análise sequencial e tarefas semelhantes rodam mais rápido com mais núcleos de CPU. Quanto mais núcleos sua CPU tiver, menor o tempo de espera do cálculo. + +## Atualizações (verificar novas versões) + +No menu **Ajuda** da janela principal, o PDIndexer permite atualizar para a versão mais recente e ver as informações do autor. + +| Menu | Função | +| --- | --- | +| **Ajuda** ▸ **Atualizações do Programa** | Verifica se uma versão mais recente foi lançada e atualiza o programa. | +| **Ajuda** ▸ **Sobre** | Exibe as informações de versão e do autor. | + +Ao escolher **Ajuda** ▸ **Sobre**, abre-se uma janela como a mostrada abaixo, onde você pode verificar o número da versão atual e as informações do autor. + +![Janela de informações de versão do PDIndexer](../../assets/cap-pt-auto/FormAboutMe.png) + +!!! tip "Atualize regularmente" + Correções de bugs e novos recursos são adicionados continuamente. Execute **Ajuda** ▸ **Atualizações do Programa** de tempos em tempos para manter o PDIndexer atualizado. + +## Licença + +O PDIndexer é distribuído sob a **Licença MIT**. Uso, modificação, distribuição e uso comercial são livremente permitidos, desde que o aviso de direitos autorais e o texto da licença sejam incluídos em qualquer redistribuição. O software é fornecido sem garantia. diff --git a/docs/src/pt/appendix/troubleshooting.md b/docs/src/pt/appendix/troubleshooting.md new file mode 100644 index 0000000..d613375 --- /dev/null +++ b/docs/src/pt/appendix/troubleshooting.md @@ -0,0 +1,62 @@ + +# Solução de problemas + +Se você encontrar um problema ao usar o PDIndexer, verifique primeiro os itens abaixo. A maioria dos problemas é resolvida instalando o runtime ou revisando uma configuração. + +## O aplicativo não inicia + +O PDIndexer requer o **.NET Desktop Runtime 10.0**. Se o runtime não estiver instalado, você poderá ver um erro na inicialização, ou o programa poderá encerrar sem fazer nada. + +!!! warning "Correção" + Siga [Runtime e instalação](runtime-and-installation.md) para instalar o **.NET Desktop Runtime 10.0** (x64) mais recente e, em seguida, reinicie o PDIndexer. + +## O idioma da interface não muda + +Você pode alterar o idioma da interface no menu em **Opções** ▸ **Idioma**, escolhendo **English (need restart)** ou **Japanese (need restart)**. No entanto, a mudança de idioma só entra em vigor **após reiniciar**. + +!!! note + É normal que a exibição não mude imediatamente depois que você escolhe um idioma. Feche o PDIndexer e inicie-o novamente. + +## Redefinir configurações corrompidas + +Posições das janelas, configurações de cores e várias opções são salvas no registro. Se as configurações ficarem corrompidas e o programa se comportar mal, você pode limpar o registro para retornar ao estado inicial. + +1. No menu, marque **Opções** ▸ **Limpar Registro (marcar e reiniciar)**. +2. Feche o PDIndexer. Todas as configurações salvas são limpas ao sair. +3. Inicie o PDIndexer novamente; ele será iniciado no seu estado inicial (padrão). + +!!! warning + Isso limpa todas as configurações salvas, incluindo o layout das janelas e as opções. Não pode ser desfeito até que você reinicie e as configurações sejam redefinidas. + +## A importação da área de transferência do IPAnalyzer / CSManager não funciona + +Perfis e cristais copiados em aplicativos irmãos como o [IPAnalyzer](https://github.com/seto77/IPAnalyzer) e o [CSManager](https://github.com/seto77/CSManager) podem ser importados automaticamente para o PDIndexer via área de transferência. Se nada for importado, o monitoramento da área de transferência pode estar desativado. + +- Verifique se **Opções** ▸ **Monitorar área de transferência** está ativado no menu. +- Quando ativado, perfis/cristais copiados de outros aplicativos são lidos automaticamente. + +!!! tip + Se você quiser ler automaticamente arquivos `.pdi` recém-criados em uma pasta específica, use **Opções** ▸ **Monitorar arquivo**. + +## As razões de intensidade não são calculadas + +Para calcular as intensidades teóricas de difração, a estrutura do cristal deve conter **posições atômicas (coordenadas atômicas)**. Se as posições atômicas não forem inseridas, as posições dos picos (valores de \(d\)) ainda podem ser calculadas, mas as razões de intensidade não. + +!!! note "Correção" + Em [Parâmetros do cristal](../3-crystal-parameter.md), insira o elemento, as coordenadas e a ocupação de cada átomo. Uma vez inseridas as posições atômicas, as razões de intensidade são calculadas a partir do fator de estrutura. + +## O ajuste relata parâmetros de rede NA (não disponível) + +Ao refinar os parâmetros de rede com o ajuste de picos, um número insuficiente de reflexões independentes pode deixar os parâmetros de rede indeterminados, e o resultado pode ser relatado como NA (não disponível). + +- Dependendo do sistema cristalino, você deve fornecer reflexões suficientes para que o número de parâmetros de rede independentes seja determinado (por exemplo, apenas \(a\) para cúbico, mas seis valores \(a, b, c, \alpha, \beta, \gamma\) para triclínico). +- Se as reflexões forem linearmente dependentes (enviesadas em uma direção), certos parâmetros de rede não podem ser determinados. Inclua reflexões de diferentes orientações. + +!!! note "Correção" + Consulte [Ajuste de picos de difração](../6-fitting-diffraction-peaks.md) e certifique-se de que o ajuste inclua reflexões independentes suficientes. + +## Ainda não resolvido + +Para problemas que os passos acima não resolvem, ou para bugs reproduzíveis e solicitações de recursos, reporte-os no rastreador de issues do GitHub. Se possível, inclua os passos para reproduzir, o arquivo que você usou e uma captura de tela. + +- Rastreador de issues: diff --git a/docs/src/pt/index.md b/docs/src/pt/index.md new file mode 100644 index 0000000..c9a0f50 --- /dev/null +++ b/docs/src/pt/index.md @@ -0,0 +1,56 @@ + + +# Manual do PDIndexer + +**PDIndexer** é um aplicativo Windows gratuito, licenciado sob MIT, para analisar padrões de difração de pó unidimensionais (raios X de laboratório / síncrotron, nêutrons TOF). Ele exibe perfis medidos, sobrepõe linhas de difração calculadas a partir de estruturas cristalinas, processa e calibra perfis, ajusta picos para refinar parâmetros de rede por mínimos quadrados e estima a pressão a partir das equações de estado de materiais padrão. + +![Janela principal do PDIndexer](../assets/cap-pt-auto/FormMain.png) + +## Encontrar por objetivo + +| Objetivo | Comece aqui | Próximos passos principais | +|------|------------|-----------------| +| Carregar e exibir um perfil medido | [2. Perfis de difração](2-pattern-profiles.md) | [1. Janela principal](1-main-window.md), [Formatos de arquivo](appendix/file-formats.md) | +| Identificar fases sobrepondo cristais conhecidos | [3. Parâmetros do cristal](3-crystal-parameter.md) | [2. Perfis de difração](2-pattern-profiles.md) | +| Processar / calibrar um perfil | [4. Parâmetros do perfil](4-profile-parameter.md) | [3. Parâmetros do cristal](3-crystal-parameter.md) | +| Ajustar picos e refinar parâmetros de rede | [6. Ajuste de picos de difração](6-fitting-diffraction-peaks.md) | [3. Parâmetros do cristal](3-crystal-parameter.md) | +| Estimar a pressão a partir de um material padrão | [5. Equações de estado](5-equation-of-states.md) | [6. Ajuste de picos de difração](6-fitting-diffraction-peaks.md) | +| Processar em lote uma série de perfis | [7. Análise sequencial](7-sequential-analysis.md) | [8. Macro](8-macro.md) | +| Automatizar tarefas com scripts | [8. Macro](8-macro.md) | [7. Análise sequencial](7-sequential-analysis.md) | + +## Conteúdo + +- [0. Visão geral](0-overview.md) — o que o PDIndexer faz e seus principais recursos +- [1. Janela principal](1-main-window.md) — layout, menus, barra de ferramentas, listas de perfis/cristais +- [2. Perfis de difração](2-pattern-profiles.md) — dados de perfil, formatos suportados, carregamento +- [3. Parâmetros do cristal](3-crystal-parameter.md) — exibição de linhas de difração, informações do cristal, banco de dados +- [4. Parâmetros do perfil](4-profile-parameter.md) — processamento de perfil, configurações de eixo, operadores +- [5. Equações de estado](5-equation-of-states.md) — pressão a partir da EOS de material padrão +- [6. Ajuste de picos de difração](6-fitting-diffraction-peaks.md) — ajuste de picos e refinamento de rede +- [7. Análise sequencial](7-sequential-analysis.md) — análise em lote sobre uma série de perfis +- [8. Macro](8-macro.md) — script IronPython e referência de funções + +### Apêndice + +- [Runtime e instalação](appendix/runtime-and-installation.md) +- [Formatos de arquivo](appendix/file-formats.md) +- [Solução de problemas](appendix/troubleshooting.md) + +## Início rápido + +1. Baixe e instale a partir de [Releases](https://github.com/seto77/PDIndexer/releases/latest) e, em seguida, inicie o *PDIndexer*. +2. Abra um perfil medido (arraste e solte um arquivo, ou cole um perfil copiado do [IPAnalyzer](https://github.com/seto77/IPAnalyzer)). +3. Adicione cristais conhecidos a partir do banco de dados integrado (ou importe um arquivo CIF/AMC) para sobrepor suas linhas de difração. +4. Ajuste os picos para refinar parâmetros de rede, ou estime a pressão a partir da equação de estado de um material padrão. + +## Requisitos do sistema + +| Item | Requisito | +|------|-------------| +| SO | Windows com o [.NET Desktop Runtime 10.0](https://dotnet.microsoft.com/download/dotnet/10.0) (**não** o .NET Runtime) | +| Recomendado | Windows 10/11 de 64 bits, 16 GB ou mais de memória, CPU de 8 núcleos ou superior | + +Consulte [Runtime e instalação](appendix/runtime-and-installation.md) para obter detalhes. + +!!! note + O código-fonte, as versões e o rastreador de problemas estão no [GitHub](https://github.com/seto77/PDIndexer). O PDIndexer é distribuído sob a [Licença MIT](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md). diff --git a/docs/src/ru/0-overview.md b/docs/src/ru/0-overview.md new file mode 100644 index 0000000..05ce444 --- /dev/null +++ b/docs/src/ru/0-overview.md @@ -0,0 +1,48 @@ + + +# Обзор + +![Главное окно PDIndexer](../assets/cap-ru-auto/FormMain.png) + +PDIndexer — это программа для анализа одномерных порошковых рентгенодифракционных картин. Она позволяет отображать и анализировать дифракционные профили, полученные с помощью порошковых рентгеновских дифрактометров, синхротронного излучения с оптикой на просвет по методу Дебая-Шеррера, а также нейтронных измерений методом времени пролёта (TOF). + +Программа предоставляет полный набор инструментов для анализа порошковой дифракции, включая совмещённое отображение нескольких профилей, сравнение с дифракционными линиями известных кристаллов, калибровку температуры и давления по эталонным материалам, аппроксимацию профилей и уточнение параметров решётки методом наименьших квадратов. + +!!! note "Об этом руководстве" + Эта страница содержит только общий обзор. Подробные инструкции по каждой функции см. на соответствующих страницах. + +## Основные возможности + +PDIndexer предоставляет следующие возможности. + +| Возможность | Описание | +| --- | --- | +| Отображение и сравнение профилей | Совмещение и сравнение нескольких дифракционных профилей. Масштаб горизонтальной оси (\(2\theta\) / \(d\) / \(q\)) и вертикальной оси можно гибко переключать. | +| Сравнение с известными кристаллами | Вычисление дифракционных линий известных кристаллов и их наложение на наблюдаемый профиль для идентификации. Подробности см. в разделе [Параметры кристалла](3-crystal-parameter.md). | +| Калибровка по эталонным материалам | С использованием уравнений состояния (EOS), таких как NaCl EOS и Pt EOS, оценка температуры и давления по объёму ячейки эталонного материала. Подробности см. в разделе [Уравнение состояния (EOS)](5-equation-of-states.md). | +| Аппроксимация пиков | Аппроксимация положения, полной ширины на половине высоты (FWHM) и интенсивности дифракционных пиков. Подробности см. в разделе [Аппроксимация](6-fitting-diffraction-peaks.md). | +| Уточнение параметров решётки | Уточнение параметров решётки по положениям пиков методом наименьших квадратов. **Поиск ячейки** также может искать параметры решётки по положениям пиков. | +| Последовательный анализ | Пакетная обработка серии файлов с помощью функции **Последовательный анализ**. Подробности см. в разделе [Последовательный анализ](7-sequential-analysis.md). | +| Импорт / экспорт | Импорт кристаллических структур из файлов CIF и AMC, экспорт в форматы CSV, TSV и GSAS (Ритвельд). | +| Автоматическая загрузка | Отслеживание буфера обмена или папки для автоматического считывания профилей/кристаллов, скопированных из других приложений (например, IPAnalyzer), или вновь созданных файлов. | + +!!! tip "Поддерживаемые данные" + Поддерживается широкий спектр профилей, включая данные с порошковых рентгеновских дифрактометров, синхротронного излучения (оптика на просвет по методу Дебая-Шеррера) и нейтронных измерений методом времени пролёта (TOF). + +## Лицензия + +Это программное обеспечение распространяется под **лицензией MIT** ([LICENSE.md](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md)). Каждый может свободно и бесплатно использовать это программное обеспечение при соблюдении следующих условий. + +- Вы можете свободно копировать, распространять, изменять, распространять изменённые версии, использовать в коммерческих целях, продавать за плату или иным образом использовать программное обеспечение любым способом. +- При повторном распространении включайте уведомление об авторских правах на это программное обеспечение и полный текст этой лицензии в исходный код или в отдельный файл лицензии, поставляемый вместе с исходным кодом. +- Это программное обеспечение поставляется без каких-либо гарантий. Автор не несёт ответственности за любые проблемы, возникшие в результате использования этого программного обеспечения. + +## Обратная связь + +Пожалуйста, присылайте свои комментарии и пожелания через GitHub [Issues](https://github.com/seto77/PDIndexer/issues). Исходный код опубликован на [github.com/seto77/PDIndexer](https://github.com/seto77/PDIndexer). + +## Установка и системные требования + +Для работы PDIndexer требуется Windows OS с поддержкой **.NET Desktop Runtime 6.0 или новее**. Некоторые функции требуют значительных вычислительных ресурсов; для повышения скорости используются многопоточность и ускорение на GPU. Для комфортной работы рекомендуется 64-разрядная Windows 10/11 с объёмом памяти 16 ГБ или более и процессором с 8 или более ядрами. + +Подробные инструкции по установке и системные требования см. в разделе [Среда выполнения и установка](appendix/runtime-and-installation.md). diff --git a/docs/src/ru/1-main-window.md b/docs/src/ru/1-main-window.md new file mode 100644 index 0000000..d103436 --- /dev/null +++ b/docs/src/ru/1-main-window.md @@ -0,0 +1,150 @@ + +# Главное окно + +При запуске программы появляется окно, показанное ниже. Главное окно состоит из центральной **области отрисовки профиля**, **строки меню** и **панели инструментов (список функций)** сверху, вкладок меню в верхней части (`Горизонтальная ось` / `Оформление & один/несколько профилей`), **списка профилей** в правом верхнем углу и **списка кристаллов** в правом нижнем углу. + +![Общий вид главного окна PDIndexer](../assets/cap-ru-auto/FormMain.png) + +## Область отрисовки профиля + +Эта область занимает большую часть окна и отображает профили, отмеченные в списке профилей. Если в списке кристаллов выбран кристалл, в позициях дифракционных пиков также отрисовываются дифракционные линии. + +### Управление мышью + +| Действие | Результат | +| --- | --- | +| Перетаскивание левой кнопкой | Перемещение дифракционных линий (изменение параметров решётки кристалла) | +| Перетаскивание правой кнопкой | Увеличение масштаба | +| Щелчок правой кнопкой | Уменьшение масштаба | +| Перетаскивание средней кнопкой | Панорамирование вида | + +Диапазоны отрисовки по горизонтальной и вертикальной осям можно изменить, введя значения непосредственно в числовые поля над областью отрисовки (`2θ:`, `d:`, `Int.:`, `q:` и т. д.; подписи зависят от выбранного режима горизонтальной оси). + +!!! tip + Режим отображения горизонтальной оси (угол, энергия, межплоскостное расстояние (d) и т. д.) переключается на [вкладке `Горизонтальная ось`](#horizontal-axis-tab). Это чисто отображаемая настройка, она не изменяет собственные данные горизонтальной оси профиля. + +## Панель инструментов (список функций) + +Каждая кнопка панели инструментов открывает и закрывает соответствующее окно анализа. + +| Кнопка | Функция | См. | +| --- | --- | --- | +| `Параметры кристалла (C)` | Открывает и закрывает окно параметров кристалла. | [Параметры кристалла](3-crystal-parameter.md) | +| `Параметры профиля (P)` | Открывает и закрывает окно параметров профиля. | [Параметры профиля](4-profile-parameter.md) | +| `Уравнение состояния (E)` | Открывает и закрывает окно уравнения состояния для оценки давления по объёму элементарной ячейки эталонного материала. | [Уравнения состояния](5-equation-of-states.md) | +| `Аппроксимация пиков (F)` | Открывает и закрывает окно аппроксимации пиков для подгонки дифракционных пиков (положение, FWHM, интенсивность). | [Аппроксимация дифракционных пиков](6-fitting-diffraction-peaks.md) | +| `Поиск ячейки` | Открывает и закрывает окно поиска ячейки для поиска параметров решётки по положениям пиков. | — | +| `Последовательный анализ` | Открывает и закрывает окно последовательного анализа для пакетной обработки серии файлов. | [Последовательный анализ](7-sequential-analysis.md) | +| `Поиск атомных позиций` | Открывает и закрывает окно поиска атомных позиций для поиска атомных позиций по дифракционным интенсивностям. | — | +| `LPO-анализ` | Открывает и закрывает окно анализа LPO (преимущественной кристаллографической ориентации). | — | + +!!! note + Основные окна можно также открывать и закрывать с помощью сочетаний клавиш: `Ctrl+Shift+C` (параметры кристалла), `Ctrl+Shift+E` (уравнение состояния), `Ctrl+Shift+F` (параметры аппроксимации) и `Ctrl+Shift+D` (изменить режим отображения пиков). + +## Строка меню + +### Файл + +| Пункт | Описание | +| --- | --- | +| `Прочитать профиль(и)` | Считывает данные профиля. Помимо собственного формата программы `pdi` / `pdi2`, можно считывать вывод WinPIP в формате `csv`, вывод Fit2D в формате `chi` и другие. Также можно считать большинство файлов, хранящихся как текст «угол — интенсивность». | +| `Сохранить профиль(и)` | Сохраняет все загруженные профили в формате `pdi2` данной программы. | +| `Экспортировать выбранный(е) профиль(и)` | Экспортирует выбранный(е) профиль(и) в файл с разделителями-запятыми (CSV), с разделителями-табуляциями (TSV) или в файл GSAS (Rietveld). | +| `Загрузить кристаллы (как новый список)` | Загружает файл списка кристаллов (расширение `xml`). Текущий список кристаллов при этом удаляется. | +| `Загрузить кристаллы (и добавить к текущему списку)` | Загружает файл списка кристаллов (расширение `xml`) и добавляет его в конец текущего списка кристаллов. | +| `Сохранить кристаллы` | Сохраняет текущий список кристаллов в файл (расширение `xml`). | +| `Импорт CIF, AMC...` | Импортирует файл структурных данных в формате `cif` или `amc` и добавляет его в текущий список кристаллов. | +| `Экспортировать выбранный кристалл в CIF` | Сохраняет выбранный кристалл как файл структурных данных в формате `cif`. | +| `Вернуть кристаллы в исходное состояние` | Возвращает список кристаллов в исходное (стандартное) состояние. | +| `Параметры страницы` | Открывает диалог параметров страницы для печати. | +| `Предварительный просмотр` | Показывает предварительный просмотр печати области просмотра профиля. | +| `Печать` | Печать. Диапазон печати соответствует текущему диапазону угла и интенсивности. | +| `Копировать в буфер обмена` | Копирует текущий отрисованный профиль в буфер обмена в виде растровых данных (bitmap) или метафайла (векторные данные). | +| `Сохранить как Metafile` | Сохраняет текущий отрисованный профиль в формате метафайла. Поддерживается формат EMF (Enhanced Meta File); сохранённые файлы `*.emf` можно открывать в PowerPoint и Word. | +| `Закрыть` | Закрывает PDIndexer. | + +### Параметры + +| Пункт | Описание | +| --- | --- | +| `Подсказка` | Если отмечено, отображает всплывающие подсказки в главном окне. | +| `Следить за буфером обмена` | Отслеживает буфер обмена и автоматически импортирует данные профиля/кристалла, скопированные из других приложений (например, из IPAnalyzer). | +| `Следить за файлом` | Отслеживает указанную папку и автоматически считывает вновь созданные файлы профилей `.pdi`. Отслеживаемую папку можно выбрать в диалоге выбора или указать путь напрямую. | +| `Очистить реестр (отметьте и перезапустите)` | Если отмечено, при выходе очищает все сохранённые настройки в реестре (для сброса требуется перезапуск). | +| `Сохранять список кристаллов при закрытии` | Если отмечено, автоматически сохраняет список кристаллов при выходе и загружает его заново при запуске. | + +### Макрос + +`Редактор` открывает окно редактора макросов. Подробности о функции макросов PDIndexer см. в разделе [Макрос](8-macro.md). + +### Справка + +| Пункт | Описание | +| --- | --- | +| `О программе` | Показывает сведения об авторских правах, версии и авторе, а также историю версий. | +| `Проверить обновления` | Проверяет наличие новой версии в сети и, если она доступна, загружает и устанавливает её. | +| `Подсказка` | Показывает подсказки по использованию (устарело). | +| `Справка (веб)` | Открывает данное руководство. | + +### Язык + +Переключает язык интерфейса. В настоящее время поддерживаются английский (`English (need restart)`) и японский (`Japanese (need restart)`). После переключения требуется перезапуск. + +## Вкладка «Горизонтальная ось» {#horizontal-axis-tab} + +Вкладка `Горизонтальная ось` задаёт режим отображения оси. Настройки здесь относятся только к отображению и не связаны с фактическими данными горизонтальной оси (фактические данные горизонтальной оси можно изменить в разделе [Параметры профиля](4-profile-parameter.md)). Благодаря этому можно выровнять горизонтальную ось для сравнения даже при использовании разных источников рентгеновского излучения. Например, даже если загруженный профиль был получен на линии Cu Kα, его можно отобразить так, как если бы он был получен на длине волны линии Mo Kα. + +| Пункт | Описание | +| --- | --- | +| `После загрузки профиля изменять горизонтальную ось` | Если отмечено, автоматически выравнивает настройки горизонтальной оси по настройкам вновь загруженного профиля. | +| 2θ (degree) | Устанавливает горизонтальную ось в виде угла. Переключатель `X-ray` задаёт угол рассеяния для рентгеновского излучения; выберите характеристический источник рентгеновского излучения или `Custom` из выпадающего списка и укажите длину волны. Переключатель `Electron` задаёт угол рассеяния для электронов; при указании ускоряющего напряжения вычисляется длина волны с релятивистской поправкой. | +| Energy (eV) | Устанавливает горизонтальную ось в виде энергии (единица измерения — эВ). Соответствует эксперименту по рентгеновской дифракции с использованием EDX-детектора. Соответствующим образом задайте угол выхода (take-off angle) EDX. | +| d-spacing (Å) | Устанавливает горизонтальную ось в виде межплоскостного расстояния (d). | +| q | Устанавливает горизонтальную ось в виде модуля вектора рассеяния \( q \). | + +Связь между углом рассеяния и межплоскостным расстоянием (d) даётся законом Брэгга, где \( \lambda \) — длина волны: + +$$ 2 d \sin\theta = n \lambda $$ + +## Вкладка «Оформление & один/несколько профилей» + +Вкладка `Оформление & один/несколько профилей` настраивает внешний вид отрисовки и режим отображения одного/нескольких профилей. + +### Настройки шкалы и цвета + +| Пункт | Описание | +| --- | --- | +| `Линия шкалы` | Выбирает, отображать ли линии шкалы (сетку). | +| `Планки погрешностей` | Отображает планки погрешностей, если данные содержат информацию об ошибках. | +| `Цвет` | Задаёт цвета отображения, такие как `Цвет фона`, `Линия шкалы` и `Текст шкалы`. | + +### Один/несколько профилей + +Текущий режим — тот, у которого установлена отметка. + +| Пункт | Описание | +| --- | --- | +| `Один профиль` | Режим одного профиля. При загрузке профиля или при получении данных из IPAnalyzer через буфер обмена старый профиль удаляется, а новый профиль отрисовывается. | +| `Несколько профилей` | Режим нескольких профилей. Новые профили загружаются и накладываются поверх уже существующих. | +| `Прирост интенсивности на профиль` | Задаёт смещение интенсивности между наборами данных при наложении нескольких наборов. Служит только для удобства восприятия отображения; фактические данные при этом не изменяются. | +| `Автоматически менять цвет` | Если отмечено, автоматически изменяет цвет отрисовки профилей. | + +### Вертикальная ось + +Указывает, отображать ли вертикальную ось (интенсивность) как необработанные отсчёты (`Исходные отсчёты`) или как отсчёты на шаг (`Отсчёты на шаг (CPS)`). Также можно указать, отображать ли вертикальную ось в линейном (`Линейная`) или логарифмическом (`Логарифмическая`) масштабе. + +## Список профилей + +Отображает и позволяет выбирать загруженные профили. Отключён в режиме `Один профиль`. + +В режиме нескольких профилей загруженные профили показаны в виде списка, и в центральной области отрисовки отображаются только отмеченные из них. Более подробные настройки профиля задаются установкой флажка `Параметры профиля` внизу блока (см. [Параметры профиля](4-profile-parameter.md)). + +## Список кристаллов + +Отображает и настраивает список кристаллов. Отметка записи отрисовывает дифракционные линии в позициях дифракционных пиков. По умолчанию заранее зарегистрировано около 80 кристаллов. + +!!! note "Особые строки" + - Первая строка (строка 0) — это **Flexible Crystal** (голубой фон), используемая для отрисовки произвольных дифракционных линий. + - Верхние строки (розовый фон, например `NaCl EOS` и `Pt EOS`) зарезервированы как эталонные материалы для расчётов уравнения состояния (EOS). + +Более подробные настройки кристалла задаются установкой флажка `Параметры кристалла (C)` внизу блока (см. [Параметры кристалла](3-crystal-parameter.md)). `Отметить/снять все` отмечает или снимает отметку со всего списка кристаллов сразу. diff --git a/docs/src/ru/2-pattern-profiles.md b/docs/src/ru/2-pattern-profiles.md new file mode 100644 index 0000000..09f9b1c --- /dev/null +++ b/docs/src/ru/2-pattern-profiles.md @@ -0,0 +1,95 @@ + +# Профили дифрактограмм + +На этой странице описываются сами «данные профиля» (измеренный набор данных), с которыми работает PDIndexer, а также их загрузка, отображение и экспорт. Обработка, применяемая после загрузки — сглаживание, вычитание фона и так далее — выполняется в окне [Параметры профиля](4-profile-parameter.md). Полный список поддерживаемых расширений файлов см. в разделе [Форматы файлов](appendix/file-formats.md). + +![Главное окно PDIndexer с профилем по центру и списками профилей и кристаллов слева.](../assets/cap-ru-auto/FormMain.png) + +## Что такое профиль + +Профиль — это одномерный набор данных «горизонтальная ось vs интенсивность», получаемый в результате измерения порошковой дифракции. Горизонтальная ось выражается одним из следующих способов, в зависимости от геометрии измерения: + +- \( 2\theta \) (угол дифракции) для угловой дисперсионной дифракции (обычная рентгеновская дифракция) +- Энергия для энергодисперсионных измерений (белое рентгеновское излучение, детектирование SSD) +- Время пролёта для метода времени пролёта нейтронов (TOF) +- В любом случае данные можно также обрабатывать внутренне после преобразования в межплоскостное расстояние \( d \) или вектор рассеяния \( q \) + +Вертикальная ось — это интенсивность дифракции, которая может отображаться как `Raw Counts` (исходные отсчёты) или `Count per Step (CPS)` (отсчёты на шаг), в линейном или логарифмическом масштабе (см. `Vertical Axis` на странице [Главное окно](1-main-window.md)). + +## Поддерживаемые форматы ввода + +`File ▸ Read profile(s)` загружает как собственный формат PDIndexer, так и вывод других программ и обобщённые текстовые форматы. + +| Расширение | Содержимое | +| --- | --- | +| `pdi` / `pdi2` | Собственный формат профиля PDIndexer (включает настройки осей и информацию об обработке) | +| `csv` | Вывод WinPIP (с разделителями-запятыми) | +| `chi` | Вывод Fit2D | +| `tsv` | Текст с разделителями-табуляцией | +| `ras` | Формат Rigaku (RAS) | +| `nxs` | Формат NeXus | +| `npd` / `xbm` / `rpt` (`rpf`) | Необработанные данные SSD (полупроводниковый детектор) | +| Прочий текст | Как правило, читается любой двухколоночный текст угол (или значение d) — интенсивность | + +!!! note "Чтение обобщённого текста" + Файлы, сохранённые в виде текста угол–интенсивность, обычно можно прочитать, даже если они не соответствуют ни одному из перечисленных выше стандартных форматов. Если тип горизонтальной оси или длину волны/энергию определить не удаётся, укажите их в диалоге `Data Converter`, описанном ниже. + +Подробные спецификации каждого формата собраны в разделе [Форматы файлов](appendix/file-formats.md). + +## Способы загрузки + +Профили можно загружать несколькими способами. + +- **Меню** — `File ▸ Read profile(s)` (Прочитать профиль(и)). Можно выбрать сразу несколько файлов. +- **Перетаскивание** — перетащите файлы из проводника в главное окно. +- **Слежение за буфером обмена** — если включено `Option ▸ Watch Clipboard` (Следить за буфером обмена), профили/кристаллы, скопированные из других приложений (например, IPAnalyzer или CSManager), импортируются автоматически. +- **Слежение за файлом** — если включено `Option ▸ Watch File` (Следить за файлом) и папка выбрана командой `Set Directory to the watch` (Задать отслеживаемый каталог), новые файлы профилей `pdi`, созданные в этой папке, читаются автоматически. Это удобно для отображения в реальном времени при непрерывном измерении. + +!!! tip "Автоматическое выравнивание горизонтальной оси" + Установка флажка `After reading profile, change horizontal axis` (После загрузки профиля изменять горизонтальную ось) переключает отображение горизонтальной оси в соответствие с только что загруженным профилем сразу после его чтения. + +## Режимы Single Profile и Multi Profiles + +Переключайте режим отображения переключателем `Single/Multi Profile` (Один/несколько профилей) в правой части главного окна. + +- **`Single Profile`** (Один профиль) — при загрузке нового профиля предыдущие данные заменяются; одновременно отображается только один профиль. +- **`Multi Profiles`** (Несколько профилей) — загруженные профили накладываются друг на друга. Используйте `Increasing intensity by a profile` (Прирост интенсивности на профиль), чтобы немного сместить интенсивность каждого профиля — так несколько кривых легче различать. Включение `Change automatically color` (Автоматически менять цвет) автоматически назначает каждому профилю свой цвет отрисовки. + +## Список профилей + +Список `Profile` (Профиль) в левой части главного окна показывает все загруженные профили. + +- В центральной области просмотра отрисовываются только отмеченные профили. Используйте `Check/Uncheck all` (Отметить/снять все), чтобы переключить их все разом. +- Щёлкните по столбцу `Color` (Цвет), чтобы изменить цвет отрисовки каждого профиля. +- Измените порядок записей в списке, чтобы настроить порядок наложения при отрисовке. +- В режиме Single Profile список отключён, а в режиме Multi Profiles отображается несколько профилей. + +Более детальные настройки профиля (имя, стиль линии, сглаживание, вычитание фона, коррекция оси, операции над профилем и так далее) выполняются в окне [Параметры профиля](4-profile-parameter.md), которое открывается установкой флажка `Profile Parameter` (Параметры профиля) под списком. + +## Диалог Data Converter + +При загрузке обобщённого текстового файла, для которого не удаётся определить тип горизонтальной оси, или необработанных данных SSD (энергодисперсионных), открывается диалог `Data Converter`, позволяющий указать горизонтальную ось загружаемых данных и связанные с ней параметры. + +![Диалог Data Converter с настройками горизонтальной оси, временем экспозиции и параметрами EDX.](../assets/cap-ru-auto/FormDataConverter.png) + +В диалоге задаются следующие элементы. + +| Элемент | Содержимое | +| --- | --- | +| Настройка горизонтальной оси | Укажите тип горизонтальной оси данных (длина волны/энергия рентгеновского излучения, 2θ, длина/угол TOF нейтронов и т. д.) и соответствующие исходные параметры. | +| `Exposure time (per step)` (Время экспозиции (на шаг)) | Время экспозиции (измерения) на один шаг данных, в секундах. Используется для преобразования в CPS; значения ≤ 0 считаются равными 1. | +| `Deconvolution` (Деконволюция) | Удаление Kα2 перенесено в форму [Параметры профиля](4-profile-parameter.md). Чтобы удалить его, выберите Kα1 в качестве источника рентгеновского излучения. | +| `Low energy cutoff` (Отсечка низких энергий) в разделе `For SSD data` (Для данных SSD) | Отбрасывает низкоэнергетическую сторону спектра EDX ниже порога (эВ) справа. | + +Если тип горизонтальной оси — энергодисперсионный (белое рентгеновское излучение, EDX), введите коэффициенты энергетической калибровки `E = a₀ + a₁ n + a₂ n²` (E: энергия в eV, n: номер канала), чтобы преобразовать номера каналов в энергию. Нажмите `OK`, чтобы применить настройки и преобразовать данные, или `Cancel`, чтобы прервать импорт. + +## Экспорт профилей + +- **`File ▸ Save profile(s)`** (Сохранить профиль(и)) — сохраняет все загруженные профили в собственном формате PDIndexer `pdi2`. Настройки осей и информация об обработке сохраняются. +- **`File ▸ Export the selected profile(s)`** (Экспортировать выбранный(е) профиль(и)) — экспортирует выбранные профили в одном из следующих форматов: + - `as CSV (comma separated values) file` (как файл CSV) — с разделителями-запятыми (угол, интенсивность) + - `as TSV (tab separated values) file` (как файл TSV) — с разделителями-табуляцией + - `as GSAS file` (как файл GSAS) — формат данных GSAS (Ритвельд) + +!!! note "Сохранение изображения" + Чтобы сохранить не данные профиля, а само отрисованное изображение, используйте `File ▸ Copy to Clipboard` или `File ▸ Save as Metafile` (EMF). EMF — это векторный формат, который можно импортировать в PowerPoint и Word. diff --git a/docs/src/ru/3-crystal-parameter.md b/docs/src/ru/3-crystal-parameter.md new file mode 100644 index 0000000..ff61744 --- /dev/null +++ b/docs/src/ru/3-crystal-parameter.md @@ -0,0 +1,223 @@ + +# Параметры кристалла + +Щелчок по значку `Crystal Parameter` на панели инструментов главного окна открывает дочернее окно, показанное ниже. Здесь вы задаёте, дифракционные пики каких кристаллов отображать и как эти пики рисуются. В нижней части окна встроена база данных кристаллов для поиска и импорта структур. + +![Окно параметров кристалла](../assets/cap-ru-auto/FormCrystal.png) + +Окно разделено на четыре основные области. + +| Область | Назначение | +| --- | --- | +| `Diffraction Peak Option` | Способ отображения дифракционных линий | +| `Crystal List` | Список кристаллов с флажками, общий с главным окном | +| `Crystal Information` | Подробные параметры выбранного кристалла (по вкладкам) | +| `Crystal database` | Поиск и импорт на основе AMCSD | + +--- + +## Diffraction Peak Option + +Настраивает отображение дифракционных линий. + +### Show peaks over profiles + +Выбирает, отображаются ли дифракционные линии поверх данных профиля. + +### Calculate intensity ratio {#calculate-intensity-ratio} + +Выбирает, вычисляются ли дифракционные интенсивности (их соотношения) на основе структурных данных. + +!!! note + Если атомные позиции не введены, интенсивности не вычисляются независимо от состояния флажка. О вводе атомных данных см. [вкладку Об атомах](#atom-info-tab). + +### Scalable intensity + +Выбирает, можно ли масштабировать все дифракционные линии одновременно, не меняя их относительных соотношений интенсивности. + +### Show peaks under profile + +Выбирает, отображаются ли дифракционные пики под профилем. + +#### Peak height + +Задаёт высоту пиков, отображаемых под профилем, в пикселях (`pixel`). + +### Combine adjacent peaks + +Выбирает, следует ли объединять интенсивности пиков, которые, хотя и кристаллографически неэквивалентны, имеют почти одинаковые или точно совпадающие значения 2θ. + +Например, в кубической системе плоскости (333) и (115) неэквивалентны, но имеют абсолютно одинаковое межплоскостное расстояние (d), поэтому на дифрактограмме они накладываются друг на друга. Установка этого флажка позволяет отображать их суммарную интенсивность. + +| Пункт | Описание | +| --- | --- | +| `Angle threshold` | Насколько близко должны находиться пики, чтобы их объединить, задаётся в градусах (`°`). | +| `Energy threshold` | Для энергодисперсионных данных — диапазон объединения, задаваемый в энергии (`eV`). | + +!!! tip + В старой версии руководства порог указывался в ангстремах, но в текущей версии он задаётся в градусах (`°`) или энергии (`eV`) в зависимости от типа горизонтальной оси. + +### Hide peaks below + +Выбирает, следует ли убирать пики, которые слишком слабы по сравнению с самой сильной линией. Порог отсечения задаётся как отношение к самой сильной линии (`rel.%`). + +### Show peak indices + +Выбирает, для каких кристаллов подписываются индексы дифракционных линий (индексы Миллера). + +| Вариант | Область действия | +| --- | --- | +| `all checked crystals` | Все отмеченные кристаллы | +| `only selected crystal` | Только кристалл, выбранный в списке в данный момент | + +--- + +## Crystal List + +![Список кристаллов](../assets/cap-ru-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.png) + +Здесь показана та же информация, что и в списке профилей на главном окне. Отмеченные кристаллы отображаются дифракционными линиями на главном окне. Каждая строка содержит флажок (`Check`), цвет отрисовки (`PeakColor`) и название кристалла (`Crystal`). + +### Кнопки со стрелками вверх/вниз (↑ / ↓) + +Изменяют порядок кристаллов. + +!!! note + Строки с 1 по 6 зарезервированы для уравнения состояния (EOS) и не могут быть переупорядочены. Подробности см. в разделе [Уравнение состояния](5-equation-of-states.md). + +### Add + +Добавляет кристалл, настроенный в области Crystal Information справа (описана ниже), в список как новую запись. + +### Replace + +Заменяет выбранный в данный момент кристалл на кристалл, настроенный в области Crystal Information справа. + +### Delete + +Удаляет выбранный в данный момент кристалл из списка. + +### Delete all + +Удаляет все кристаллы из списка. + +--- + +## Crystal Information {#crystal-information} + +![Элемент управления Crystal Information](../assets/cap-ru-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageBasicInfo.png) + +Редактирует и отображает подробную информацию о выбранном кристалле на нескольких вкладках. Основные вкладки: + +| Вкладка | Содержимое | +| --- | --- | +| `Осн. инфо` | Параметры решётки, сингония, пространственная группа и другая базовая информация | +| `Об атомах` | Типы атомов, заселённость, координаты и температурные факторы | +| `Ref.` | Справочная информация об исходной статье, авторах и т. д. | +| `EOS` | Настройки уравнения состояния для сжатия и теплового расширения | + +### Вкладка Осн. инфо + +Задаёт базовую информацию, такую как параметры решётки (a, b, c, α, β, γ), сингонию и пространственную группу. Выбор пространственной группы автоматически ограничивает редактируемые параметры решётки и степени свободы атомных координат. + +!!! tip + Щелчок правой кнопкой мыши по полю параметра решётки открывает меню, восстанавливающее параметры решётки до значений на момент запуска приложения (или на момент импорта структуры из базы данных). Это удобно, когда нужно вернуться к исходным справочным значениям после их изменения в процессе уточнения. + +### Вкладка Об атомах {#atom-info-tab} + +![Вкладка Об атомах](../assets/cap-ru-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageAtom.png) + +Задаёт для каждого атома химический элемент, заселённость, дробные координаты и изотропные/анизотропные температурные факторы. Если здесь введены атомные позиции, дифракционные интенсивности можно вычислить через [Calculate intensity ratio](#calculate-intensity-ratio). + +### Вкладка Ref. + +![Вкладка Ref.](../assets/cap-ru-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageReference.png) + +Содержит справочную информацию, такую как название статьи, название журнала и авторов, послуживших источником кристаллической структуры. У структур, импортированных из базы данных кристаллов, эта информация заполняется автоматически. + +### Вкладка EOS + +![Вкладка EOS](../assets/cap-ru-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageEOS.png) + +Задаёт уравнение состояния (EOS) для отдельного кристалла, которое определяет, как параметры решётки изменяются с давлением и температурой. Основные поля ввода: + +| Поле | Описание | +| --- | --- | +| `Use EOS` | Включить расчёт давления по EOS для данного кристалла. | +| `T0` / `Temperature` | Опорная / измеренная температура. | +| `V0` | Опорный объём элементарной ячейки. | +| `K0`, `K'0` | Изотермический модуль всестороннего сжатия и его производная по давлению. | +| Изотермическая форма | `BM3` (уравнение Birch-Murnaghan третьего порядка, по умолчанию) / `BM4` / `Vinet` / `AP2` / `Keane`. | +| Тепловое давление | `Mie-Grüneisen` (по умолчанию; параметры \( \gamma_0, \theta_0, q \)) / `T-dependence K0&V0`. | + +Формулы и определения символов см. в разделе [Уравнение состояния](5-equation-of-states.md). + +--- + +## Crystal database + +![База данных кристаллов](../assets/cap-ru-auto/FormCrystal.splitContainer1.groupBox4.crystalDatabaseControl.png) + +Предоставляет функции поиска и импорта для более чем 20 000 кристаллических структур. Эта база данных основана на American Mineralogist Crystal Structure Database (AMCSD). + +!!! warning "Citation" + При использовании этих кристаллографических данных внимательно прочитайте и обязательно процитируйте следующий источник. + + > Downs, R.T. and Hall-Wallace, M. (2003) The American Mineralogist Crystal Structure Database. *American Mineralogist* **88**, 247-250. + +### Table + +Содержит список кристаллов, входящих в базу данных. Если введены условия поиска, отображаются только кристаллы, удовлетворяющие им. + +Выбор любого кристалла в таблице передаёт его информацию в [Crystal Information](#crystal-information). Чтобы добавить его в список кристаллов, нажмите кнопку `Add` или `Replace` в области Crystal List. + +### Search options + +![Параметры поиска](../assets/cap-ru-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.png) + +Введите условия поиска. После ввода нажмите кнопку `Search` или клавишу Enter. Каждое условие можно включить или отключить своим флажком. + +#### Name + +Введите название кристалла. + +#### Elements + +![Поиск по элементам и параметрам ячейки](../assets/cap-ru-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxCellParameter.png) + +Нажатие кнопки `Periodic Table` открывает отдельное окно, в котором вы выбираете элементы для поиска. Каждая кнопка элемента переключает своё состояние при каждом нажатии. + +Кнопки в верхней части окна переключают состояние всех элементов сразу. + +| Кнопка | Значение | +| --- | --- | +| `may or not include` | Элемент может присутствовать или отсутствовать (снимает все ограничения по элементам). | +| `must include` | Должен включаться (остаются только кристаллы, содержащие все указанные элементы). | +| `must exclude` | Должен исключаться (кристаллы, содержащие любой из указанных элементов, удаляются). | + +!!! tip + Установка флажка `Ignore scattering factor` позволяет вести поиск без учёта факторов рассеяния. + +#### Reference + +Введите название статьи, название журнала или имя автора. + +#### Crystal System + +Поиск по указанной сингонии. + +#### Cell Params + +Введите параметры решётки и допустимую погрешность. + +#### d-spacing + +![Поиск по межплоскостному расстоянию (d)](../assets/cap-ru-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDspacing.png) + +Введите межплоскостное расстояние (d) сильной линии и допустимую погрешность. + +#### Density + +![Поиск по плотности](../assets/cap-ru-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDensity.png) + +Введите плотность и допустимую погрешность. diff --git a/docs/src/ru/4-profile-parameter.md b/docs/src/ru/4-profile-parameter.md new file mode 100644 index 0000000..eac3b35 --- /dev/null +++ b/docs/src/ru/4-profile-parameter.md @@ -0,0 +1,167 @@ + +# Параметры профиля + +При нажатии на значок `Profile parameter` в главном окне открывается это подчинённое окно. Здесь выполняются подробные настройки загруженных профилей и различная числовая обработка. + +![Окно параметров профиля целиком](../assets/cap-ru-auto/FormProfileSetting.png) + +В левой части окна находится [список профилей](#profile), а правая часть разделена на три вкладки — [Обработка профиля](#profile-processing), [Настройка осей](#axis-setting) и [Операции с профилем](#profile-operator). Каждый шаг обработки можно включать и выключать флажком, и они применяются по порядку сверху вниз. + +!!! note + Настройки, сделанные в этом окне, отражаются на профилях в [главном окне](1-main-window.md) в реальном времени. Настройки на стороне кристалла — такие как единица горизонтальной оси и подписи индексов дифракционных линий — см. в разделе [Параметры кристалла](3-crystal-parameter.md). + +--- + +## Список профилей {#profile} + +Список в левой части окна показывает ту же информацию, что и список профилей в главном окне. Выбор профиля в списке делает его объектом обработки и настроек в правой части окна. + +| Элемент | Описание | +| --- | --- | +| `↑` `↓` (кнопки со стрелками вверх/вниз) | Изменяют порядок профилей в списке. | +| `Delete` | Удаляет выбранный профиль. | +| `Delete all` | Удаляет все профили. | + +В области `Basic property` под списком редактируются основные атрибуты выбранного профиля. + +| Элемент | Описание | +| --- | --- | +| `Line Color` | Нажмите, чтобы изменить цвет отрисовки выбранного профиля. | +| `Line Width` | Задаёт толщину линии профиля (`pt`). | +| `Profile Name` | Задаёт имя профиля. | +| `Comment` | Поле для произвольного комментария. | + +--- + +## Обработка профиля {#profile-processing} + +На вкладке `Profile processing` к выбранному профилю применяется различная числовая обработка. Шаги 1–7 можно включать независимо друг от друга флажком, и включённые шаги применяются по порядку номеров. + +### 1. Смещение 2θ {#two-theta-offset} + +![Панель смещения 2θ](../assets/cap-ru-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelTwoThetaOffset.png) + +`1. 2θ offeset (for angle-dispersive diffractmetry)` корректирует угол для данных угло-дисперсионной дифрактометрии. Формула коррекции — квадратичная функция от \( \tan\theta \). + +$$ \Delta(2\theta) = a_0 + a_1 \tan\theta + a_2 \tan^2\theta $$ + +Если профиль содержит внутренний стандарт (образец с известными параметрами решётки), нажмите кнопку `Calibration using an internal standard` и следуйте появляющимся сообщениям — коэффициенты квадратичной функции будут определены автоматически. В диалоге калибровки наблюдаемые положения пиков сопоставляются с теоретическими положениями пиков эталона, и по ним подбираются коэффициенты. + +![Диалог калибровки 2θ](../assets/cap-ru-auto/FormTwoThetaCalibration.png) + +Кнопка `Reset` сбрасывает установленные коэффициенты смещения. + +!!! tip + В качестве внутренних стандартов обычно используются материалы с точно определёнными параметрами решётки, такие как Si или LaB₆. После калибровки скорректированные значения 2θ используются напрямую во всём дальнейшем анализе. + +### 2. Маскирование и интерполяция {#mask} + +![Панель маскирования и интерполяции](../assets/cap-ru-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelMaskingMode.png) + +`2. Mask and Interpolation` маскирует заданный угловой диапазон (или диапазон энергий) и интерполирует профиль, используя интенсивности вне маскированного диапазона. + +| Элемент | Описание | +| --- | --- | +| `Set Masking range` | Задаёт диапазон горизонтальной оси для маскирования. | +| `Point No.` | Задаёт число конечных точек (с каждой стороны), используемых для интерполяции. | +| `Polynomial order` | Задаёт порядок полинома, используемого для интерполяции. | +| `Save Masking Ranges` / `Read Masking Ranges` | Сохраняет настроенные диапазоны маскирования в файл или считывает их обратно. | +| `Delete` / `Delete all` | Удаляет отдельный диапазон маскирования или все сразу. | + +### 3. Сглаживание {#smoothing} + +![Панель сглаживания](../assets/cap-ru-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelSmoothing.png) + +`3. Smoothing` применяет сглаживание к выбранному профилю. Алгоритм сглаживания — метод `Savitzky-Golay`. + +В этом методе для каждой рассматриваемой позиции \(x\) выполняется аппроксимация методом наименьших квадратов полиномом степени `Order` по данным в пределах \(\pm\) `Point No.` от этой точки, и значение полученной функции \(F(x)\) принимается как новая интенсивность в этой позиции \(x\). + +!!! note + При `Order` \(= 1\) сглаживание Savitzky–Golay эквивалентно простому скользящему среднему. Увеличение `Order` лучше сохраняет форму пиков, а увеличение `Point No.` усиливает сглаживание. + +### 4. Полосовой фильтр {#bandpass} + +![Панель полосового фильтра](../assets/cap-ru-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBandPassFilter.png) + +`4. Bandpass filter` использует преобразование Фурье (FFT), чтобы отсечь составляющие выше или ниже заданных частот. + +| Элемент | Описание | +| --- | --- | +| `Cut high-freq. over` | Удаляет составляющие с частотой выше заданного значения (снижает высокочастотный шум). | +| `Cut low-freq. under` | Удаляет составляющие с частотой ниже заданного значения (устраняет медленно меняющийся фон). | + +### 5. Удаление Kα2 {#remove-ka2} + +`5. Remove Kα2 (if Kα1 is used as X-ray source)`: если выбранный профиль был измерен рентгеновским излучением, в котором Kα1 и Kα2 не разделены, и он был загружен с указанием Kα1, включение этого флажка удаляет дифракционную интенсивность, обусловленную Kα2. + +!!! warning + Эта обработка эффективна только в том случае, если в качестве источника рентгеновского излучения выбран Kα1. Проверьте и задайте единицу горизонтальной оси и тип излучения на вкладке [Настройка осей](#axis-setting). + +### 6. Фон {#background} + +![Панель вычитания фона](../assets/cap-ru-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBackgroundSubtraction.png) + +`6. Background` вычитает фон из профиля. Есть два метода. + +#### B-Spline curve + +При нажатии `Auto Detect` фон автоматически вычисляется и вычитается. Параметр `Point No.` задаёт максимальное число опорных точек фона, которые ищутся автоматически. + +Опорные точки можно также изменять вручную. Перетаскивайте мышью круглые опорные точки, нарисованные в главном окне, чтобы построить подходящую кривую. + +#### Reference + +Для выбранного профиля можно указать в качестве фона другой профиль. Флажок `Show background profile` отображает профиль, используемый в качестве фона. + +!!! note + Вычитание фона (шаг 6) исключено из массового применения кнопкой `Apply for all profiles`, описанной ниже. + +### 7. Нормировка интенсивности {#normalize} + +![Панель нормировки интенсивности](../assets/cap-ru-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelNormarizeIntensity.png) + +`7. Normarize intensity` нормирует профиль так, чтобы `Average` (среднее) или `Maximum` (максимум) в заданном диапазоне горизонтальной оси стало заданной интенсивностью. + +| Элемент | Описание | +| --- | --- | +| `Average` / `Maximum` | Выбор, использовать ли в качестве опорного значения среднее или максимум в диапазоне. | +| `intensity between` | Задаёт целевой диапазон горизонтальной оси. | +| `to` | Задаёт целевое значение интенсивности после нормировки. | + +### Кнопка Apply for all profiles {#apply-all} + +Кнопка `Apply for all profiles (without background setting)` применяет настройки шагов 1–7, **за исключением 6. Фон**, сразу ко всем профилям. + +--- + +## Настройка осей {#axis-setting} + +На вкладке `Axis setting` изменяются единица горизонтальной оси, тип излучения (падающего пучка) и энергия падающего пучка выбранного профиля. + +| Элемент | Описание | +| --- | --- | +| `Horizontal axis setting` | Изменяет текущую единицу горизонтальной оси (`horizontal unit`). С помощью `Shift` можно также сместить всю горизонтальную ось. | +| `Exposure Time` | Задаёт время экспозиции (`sec.`), используемое в режиме CPS (`(for CPS mode)`). | +| `Vertical axis setting` | Настройки, связанные с вертикальной осью. | + +!!! note + Настройка осей здесь изменяет физическую информацию, которую хранит сам профиль (единица, тип излучения, энергия). В отличие от чисто отображаемого преобразования осей в главном окне, это влияет на то, как интерпретируются сами данные. Поскольку тип излучения и энергия напрямую влияют на расчёт положений дифракционных линий, задавайте правильные значения. + +--- + +## Операции с профилем {#profile-operator} + +На вкладке `Profile Operator` выполняется усреднение нескольких профилей и арифметические операции между профилями. + +Указав целевые профили для вычисления и нужную операцию, нажмите кнопку `Calculate` — результат будет добавлен как новый профиль. + +| Режим | Описание | +| --- | --- | +| `Average` | Усредняет несколько профилей. | +| `Profile and value` | Выполняет операцию между профилем и скалярным значением. | +| `Two profiles` | Выполняет арифметическую операцию (например, сложение) между двумя профилями. | + +С помощью `Output name of the profile` можно задать имя создаваемого профиля (по умолчанию `Result #01`). + +!!! tip + Это можно использовать, например, для усреднения нескольких измерений с целью улучшения отношения сигнал/шум, либо для взятия разности двух профилей, чтобы выделить изменение между ними. diff --git a/docs/src/ru/5-equation-of-states.md b/docs/src/ru/5-equation-of-states.md new file mode 100644 index 0000000..3ebd531 --- /dev/null +++ b/docs/src/ru/5-equation-of-states.md @@ -0,0 +1,691 @@ + +# Уравнения состояния + +Щелчок по значку `Equation of States` на панели инструментов главного окна открывает окно, показанное ниже. Этот инструмент вычисляет давление по уравнению состояния (EOS, Equation of State) эталонного материала. + +![Окно уравнений состояния целиком](../assets/cap-ru-auto/FormEOS.png) + +В экспериментах при высоком давлении вместе с образцом загружают эталонный материал (маркер давления), который служит опорной точкой для определения давления. Давление затем вычисляется по измеренному параметру решётки (объёму) маркера и его известному уравнению состояния. Именно этот расчёт выполняет данный инструмент. + +## Как использовать + +1. С помощью флажков в верхней части окна выберите эталонный материал(ы), для которых нужно определить давление. +2. Для каждого выбранного материала рассчитанный результат (давление) отображается в нижней части окна. +3. Давление можно вычислить, введя параметры решётки (`a`, `a0`) или объём (`V`, `V0`) напрямую. +4. При перетаскивании дифракционной линии в главном окне её значение сразу же отражается в расчёте по уравнению состояния. + +!!! note "Связь со списком кристаллов" + Эталонные материалы соответствуют кристаллам, показанным розовыми строками в списке кристаллов. По умолчанию предусмотрено примерно 10 материалов: золото (Au), платина (Pt), NaCl-B1, NaCl-B2, периклаз (MgO), корунд (Al2O3), аргон (Ar), рений (Re), молибден (Mo), свинец (Pb) и другие. + +## Поддерживаемые эталонные материалы + +Ниже перечислены эталонные материалы, которые можно выбрать с помощью флажков в верхней части окна. Для каждого материала предусмотрено несколько уравнений состояния разных исследователей (источников), и результаты по каждому выбранному пункту отображаются отдельно. + +| Эталонный материал | Описание | +| --- | --- | +| `Au (Gold)` | Золото | +| `Pt (Platinum)` | Платина | +| `NaCl (B1)` | Хлорид натрия (структура B1, тип каменной соли) | +| `NaCl (B2)` | Хлорид натрия (структура B2, тип CsCl) | +| `MgO (Periclase)` | Оксид магния (периклаз) | +| `Al2O3 (Corundum)` | Оксид алюминия (корунд) | +| `Ar` | Аргон | +| `Re` | Рений | +| `Mo` | Молибден | +| `Pb` | Свинец | +| `hBN` | Гексагональный нитрид бора | + +## Входные параметры + +В `groupBox` каждого материала можно ввести или посмотреть следующие значения. + +| Поле | Описание | +| --- | --- | +| `a` / `V` | Измеренный параметр решётки или объём. Автоматически обновляется при перетаскивании дифракционной линии в главном окне. | +| `a0` / `V0` | Параметр решётки или объём в нормальных (эталонных) условиях. | +| `Temperature` | Температура образца. Используется уравнениями состояния, учитывающими тепловое давление (высокотемпературные EOS). | +| `T0` | Эталонная температура. Используется вместе с `Temperature` для применения поправки на тепловое давление. | + +!!! tip "Уравнения состояния, зависящие от температуры" + Некоторые источники поддерживают высокотемпературные уравнения состояния, учитывающие тепловое давление. Введя `Temperature` и `T0` в соответствии с условиями эксперимента, вы получите давление с учётом температурной поправки. К этой категории относятся формулировки на основе модели Mie-Grüneisen(-Debye), такие как формы Vinet/BM у `Sakai+(11)`. + +## Источники по каждому материалу + +В `groupBox` каждого материала перечислено несколько уравнений состояния из разных источников, и давление, вычисленное по каждой формуле, отображается одновременно. Их можно сравнить и выбрать источник, наиболее подходящий для вашего исследования или условий измерения. Ниже приведены характерные примеры. + +### Золото + +![Список источников уравнения состояния для золота](../assets/cap-ru-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxGold.png) + +Для золота (`Au (Gold)`) доступны такие уравнения состояния, как `Yokoo (09)`, `Matsui (09)`, `Holmes (89)`, `Jamieson (82)` и `Fratanduono (21)`. + +### NaCl (структура B1) + +![Список источников уравнения состояния для NaCl-B1](../assets/cap-ru-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxNaClB1.png) + +Для `NaCl (B1)` доступны такие уравнения состояния, как `Brown (99)`, `Sakai+` и `Matsui (12)`. + +### Периклаз (MgO) + +![Список источников уравнения состояния для периклаза MgO](../assets/cap-ru-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxPericlase.png) + +Для `MgO (Periclase)` доступны такие уравнения состояния, как `Tange (09) BM`, `Tange (09) Vinet`, `Aizawa (06)`, `Dewaele (00)` и `Jackson (98)`. + +!!! note "Другие материалы" + Для платины (`Pt (Platinum)`: `Fratanduono (21)`, `Holmes (89)` и др.), `NaCl (B2)` (`Sakai (02)`, `Ueda+(08)` и др.), корунда (`Al2O3 (Corundum)`: `Sata (02)` и др.), `Ar` (`Dubrovinsky (98)`, `Ross et al. (86)`, `Jephcoat (98)` и др.), `Re` (`Zha et al. (04)` и др.), `Mo` (`Zhao+(00)`, `Huang+(16) MGD` и др.) и `Pb` (`Strässle+(14)` и др.) также предусмотрен выбор из нескольких источников. + +## Теория уравнений состояния + +Уравнение состояния \( P = P(V, T) \) выражает связь между давлением, объёмом и температурой вещества; задача данного инструмента — определить давление \( P \) по измеренному объёму \( V \). Давление вычисляется как сумма **члена изотермического сжатия** \( P_\text{st}(V) \) при эталонной температуре и **члена теплового давления** \( \Delta P_\text{th} \), обусловленного разностью температур. + +$$P(V, T) = P_\text{st}(V) + \Delta P_\text{th}(V, T)$$ + +Приведённые ниже общие формулы представляют собой единый каркас, который эта форма использует для вычисления давления каждого эталонного материала; каждый источник либо подставляет в этот каркас опубликованные параметры, либо использует формулу, специфичную для источника (конкретные формулы и параметры по каждому источнику см. в разделе [Формулы по источникам](#per-source) ниже). Про вкладку EOS для каждого кристалла в элементе управления Crystal Information см. [Параметры кристалла](3-crystal-parameter.md). + +### Обозначения + +| Символ | Значение | +| --- | --- | +| \( V_0,\ V \) | объём элементарной ячейки в эталонном / измеренном состоянии | +| \( K_0 \) | изотермический модуль всестороннего сжатия при эталонной температуре и объёме | +| \( K_0' \) | производная \( K_0 \) по давлению | +| \( K_0'' \) | вторая производная \( K_0 \) по давлению (используется в BM4) | +| \( T_0,\ T \) | эталонная / измеренная температура | +| \( \gamma_0 \) | параметр Грюнайзена при эталонном объёме | +| \( \theta_0 \) | температура Дебая при эталонном объёме | +| \( q \) | зависимость параметра Грюнайзена от объёма | +| \( n \) | число атомов на формульную единицу | +| \( R \) | газовая постоянная | + +### Член изотермического сжатия \( P_\text{st}(V) \) + +Пусть коэффициент сжатия \( x = V_0/V \). + +**Уравнение Birch-Murnaghan третьего порядка (BM3, по умолчанию)** + +$$P_\text{st} = \tfrac{3}{2}K_0\left(x^{7/3} - x^{5/3}\right)\left[1 + \tfrac{3}{4}(K_0' - 4)\left(x^{2/3} - 1\right)\right]$$ + +**Vinet**: при \( y = (V/V_0)^{1/3} \), + +$$P_\text{st} = 3K_0\,\frac{1-y}{y^2}\,\exp\!\left[\tfrac{3}{2}(K_0' - 1)(1 - y)\right]$$ + +Также доступны уравнение Birch-Murnaghan четвёртого порядка (**BM4**, добавляющее члены более высокого порядка с \( K_0'' \)), **AP2** и **Keane**. + +### Член теплового давления \( \Delta P_\text{th}(V, T) \) + +**Модель Mie-Grüneisen-Debye (по умолчанию)**: при молярном объёме \( V_m \) (эталонное значение \( V_{m0} \)) параметр Грюнайзена и температура Дебая равны + +$$\gamma = \gamma_0\left(\frac{V_m}{V_{m0}}\right)^{q},\qquad \theta = \theta_0\exp\!\left[\frac{\gamma_0 - \gamma}{q}\right]$$ + +а тепловое давление равно + +$$\Delta P_\text{th} = \frac{\gamma}{V_m}\Bigl[E_\text{th}(T,\theta) - E_\text{th}(T_0,\theta)\Bigr]$$ + +где \( E_\text{th} \) — внутренняя энергия Дебая + +$$E_\text{th}(T,\theta) = 9nRT\left(\frac{T}{\theta}\right)^3\int_0^{\theta/T}\frac{t^3}{e^t - 1}\,dt.$$ + +**Модель T-dependence K0&V0**: модуль всестороннего сжатия и эталонный объём рассматриваются как функции температуры: \( K_{T0} = K_0 + (\partial K/\partial T)(T - T_0) \), а температурно-скорректированный эталонный объём \( V_0(T) \) получают интегрированием коэффициента теплового расширения \( \alpha(T) = A\times10^{-5} + B\times10^{-9}\,T + C/T^2 \); затем эти величины подставляются в приведённые выше изотермические уравнения. + +Конкретные значения параметров и предпосылки для опубликованного EOS каждого материала также обобщены на пояснительной странице автора. + +- [Заметки об уравнениях состояния (EOS)](https://yseto.net/misc/misc-4/misc-4-1) + +## Формулы по источникам {#per-source} + +Для каждого эталонного материала давление вычисляется одним из трёх способов в зависимости от источника: + +1. **Общая формула + опубликованные параметры**: изотермические BM3 / BM4 / Vinet сочетаются с тепловым давлением Mie-Grüneisen-Debye, подставляя опубликованные значения источника. +2. **Замкнутая форма, специфичная для источника**: формула, характерная именно для данного источника (приводится там, где применяется). +3. **Интерполяция опубликованной таблицы P-V-T**: не аналитическое уравнение, а двухэтапная кубическая сплайн-интерполяция (сначала по сжатию, затем по температуре) табличных данных источника «давление – объём – температура». + +Ниже перечислены источники, которые FormEOS отображает для каждого материала (параметры — это опубликованные значения, зашитые в реализации; K0 в ГПа, температура в К, отношение объёмов V/V0). Формы BM3/BM4/Vinet/Mie-Grüneisen-Debye см. в предыдущем разделе. + +### Золото (Au) + +| Источник | Модель | Основные параметры | +| --- | --- | --- | +| Jamieson82 | сплайн таблицы P-V-T | сжатие x=1−V/V0, T=200–1500 K | +| Anderson89 | BM3 + линейный тепловой член | K0=166.65, K0'=5.4823, ∂K/∂T=−0.0115 | +| Sim02 | BM3 + Mie-Grüneisen-Debye | K0=167, K0'=5.0; θ0=170, γ0=2.97, q=1.0, n=1 | +| Tsuchiya03 | сплайн таблицы P-V-T | T=300–2500 K | +| Yokoo09 | сплайн таблицы P-V-T | T=0–3000 K | +| Fratanduono21 | Vinet (изотермический) | K0=170.09, K0'=5.880 | + +Тепловой член Anderson89: $\Delta P_\text{th} = \left[0.00714 + (\partial K/\partial T)\ln(V_0/V)\right](T-300)$. + +### Платина (Pt) + +| Источник | Модель | Основные параметры | +| --- | --- | --- | +| Jamieson82 | сплайн таблицы P-V-T | T=200–1500 K | +| Holmes89 | Vinet (изотермический) + линейный тепловой член | K0=266, K0'=5.81, αT=0.261 | +| Matsui09 | Vinet + Mie-Grüneisen-Debye + электронный член Pel | K0=273, K0'=5.20; θ0=230, γ0=2.70, q=1.10 | +| Yokoo09 | сплайн таблицы P-V-T | T=0–3000 K | +| Fratanduono21 | Vinet (изотермический) | K0=259.7, K0'=5.839 | + +Тепловой член Holmes89: $\Delta P_\text{th} = \alpha_T K_0 (T-300)/10000$. Электронное давление Matsui09 $P_\text{el}$ — кубический полином от температуры (~0.04 ГПа при эталонном значении 300 K). + +### Аргон (Ar) + +| Источник | Модель | Основные параметры | +| --- | --- | --- | +| Ross86 | сплайн таблицы P-V (изотерма 273 K) | молярный объём [см³/моль], интерполяция | +| Jephcoat98 | BM3 + Mie-Grüneisen-Debye | K0=3.03, K0'=7.24; θ0=93.3, γ0=0.5, T0=4 K | + +Jephcoat98 задаёт γ линейно зависящей от объёма: $\gamma = \gamma_0 + \gamma_1 (V/V_0)$ (γ1=2.20, θ фиксировано на θ0). + +### Оксид магния (MgO) + +| Источник | Модель | Основные параметры | +| --- | --- | --- | +| Jackson98 | BM3 + Mie-Grüneisen-Debye | K0=162.5, K0'=4.13; θ0=673, γ0=1.41, q=1.3, n=2 | +| Dewaele00 | BM3 + Mie-Grüneisen-Debye | K0=161, K0'=3.94; θ0=800, γ0=1.45, q=0.8, n=2 | +| Aizawa06 | BM3 + Mie-Grüneisen-Debye | K0=160, K0'=4.15; θ0=773, γ0=1.41, q=0.7, n=2 | +| Tange09 Vinet | Vinet + тепловой член Tange | K0=160.63, K0'=4.367; θ0=761, γ0=1.442, a=0.138, b=5.4 | +| Tange09 BM | BM3 + тепловой член Tange | K0=160.64, K0'=4.221; θ0=761, γ0=1.431, a=0.29, b=3.5 | + +Тепловой член Tange использует зависимость от объёма $\gamma=\gamma_0\left[1+a\left((V/V_0)^{b}-1\right)\right]$ и аппроксимирует внутреннюю энергию Дебая полиномом от θ/T. + +### Хлорид натрия NaCl (структура B2) + +| Источник | Модель | Основные параметры | +| --- | --- | --- | +| Sata02 (шкала Pt) | замкнутая форма Decker/Sata | Pr=31.14, Kr=143.5, V0=27.17 ų | +| Sata02 (шкала MgO) | замкнутая форма Decker/Sata | Pr=32.15, Kr=141.0, V0=27.17 ų | +| Ueda08 | Vinet + линейный тепловой член | K0=28.45, K0'=5.16; тепловой член 0.00468(T−300) | +| Sakai11 BM | BM3 (изотермический) | K0=47.00, K0'=4.10, V0=37.73 ų | +| Sakai11 Vinet | Vinet (изотермический) | K0=40.40, K0'=5.04, V0=37.73 ų | + +Форма Sata: $P = P_r (V/V_0)^{-2/3}\exp\!\left[-(3K_r/P_r-2)\left((V/V_0)^{1/3}-1\right)\right]$. + +### Хлорид натрия NaCl (структура B1) + +| Источник | Модель | Основные параметры | +| --- | --- | --- | +| Brown99 | сплайн таблицы P-V-T | T=300–1200 K | +| Matsui12 | BM4 + Mie-Grüneisen-Debye | K0=23.7, K0'=5.14, K0''=−0.392; θ0=279, γ0=1.56, q=0.96, n=2 | +| Skelton84 | сплайн таблицы P-V-T (линейная деформация 1−a/a0) | T=0–298 K | + +### Корунд Al2O3 + +| Источник | Модель | Основные параметры | +| --- | --- | --- | +| Dubrovinsky98 | BM3 (K0, V0 с температурной поправкой) | K0=258, K0'=4.88, ∂K/∂T=−0.020; тепловое расширение a=2.6e−5, b=1.81e−9, c=−0.67 | + +BM3 вычисляется с использованием $K_T=258+(\partial K/\partial T)(T-300)$ и температурно-расширенного $V_0(T)=V_0\exp\!\left[a(T-T_0)+\tfrac{b}{2}(T^2-T_0^2)-c(1/T-1/T_0)\right]$. + +### Рений (Re) + +| Источник | Модель | Основные параметры | +| --- | --- | --- | +| Zha04 | сплайн таблицы P-V-T | x=1−V/V0=0–0.20, T=300–3000 K | +| Anz | Vinet (изотермический) | K0=352.6, K0'=4.56, V0=29.467 ų | +| Sakai | Vinet (изотермический) | K0=358, K0'=4.8, V0=29.47 ų | +| Dub | BM4 (изотермический) | K0=342, K0'=6.15, K0''=−0.029, V0=29.46 ų | + +### Молибден (Mo) + +| Источник | Модель | Основные параметры | +| --- | --- | --- | +| Huang16 | BM3 + Mie-Grüneisen-Debye | K0=255, K0'=4.25; θ0=470, γ0=2.01, q=0.6, n=1, z=2 | +| Zhao00 | BM4 + поправка на тепловое расширение (T-dependence) | K0=268, K0'=3.81, K0''=−0.0141, ∂K/∂T=−0.0213; тепловое расширение A=1.31e−5, B=11.2e−9 | + +Zhao00 вычисляет BM4 с использованием $K_{T0}=K_0+(\partial K/\partial T)(T-T_0)$ и температурно-скорректированного $V_0(T)$. + +### Свинец (Pb) + +| Источник | Модель | Основные параметры | +| --- | --- | --- | +| Strassle14 | Vinet (K0, K0', a0 с температурной интерполяцией) | B(T), B'(T), a0(T) линейно интерполируются из измеренных таблиц (B/B' в диапазоне 0–300 K, a0 в диапазоне 0–310 K) | + +## Связанные страницы + +- О регистрации кристаллов и отображении списка кристаллов см. связанные страницы, такие как [Параметры профиля](4-profile-parameter.md). + + + +## Таблицы P–V–T, используемые для сплайн-интерполяции {#pvt-tables} + +Среди источников, перечисленных в разделе [Формулы по источникам](#per-source), у некоторых нет аналитической формулы, и давление получают **сплайн-интерполяцией опубликованной таблицы P–V–T**. Эти таблицы не включены во внешнюю пояснительную страницу ([yseto.net](https://yseto.net/misc/misc-4/misc-4-1)), поэтому исходные данные, используемые в реализации, приведены ниже дословно (источник: `EOS.cs` / `FormEOS.cs`). + +**Порядок интерполяции**: для каждого столбца температуры строится кубический сплайн по сжатию \( x \) (обычно \( x = 1 - V/V_0 \); для Skelton — линейная деформация \( x = 1 - a/a_0 \)) и вычисляется при целевом значении \( x \); полученные давления затем интерполируются кубическим сплайном по температуре \( T \) до целевой температуры (двухэтапный сплайн). Пустые ячейки означают отсутствие значений в исходных данных (не используются при интерполяции). Давление указано в ГПа, если не оговорено иное. + + +??? note "Золото Au — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -2.28 | -1.52 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.11 | 3.88 | 4.66 | 5.43 | 6.2 | 6.98 | 7.75 | + | -0.005 | -1.51 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.1 | 3.88 | 4.65 | 5.42 | 6.2 | 6.97 | 7.75 | 8.52 | + | 0 | -0.7 | 0.05 | 0.82 | 1.59 | 2.36 | 3.13 | 3.9 | 4.68 | 5.45 | 6.23 | 7 | 7.77 | 8.55 | 9.32 | + | 0.005 | 0.13 | 0.89 | 1.65 | 2.42 | 3.19 | 3.96 | 4.74 | 5.51 | 6.28 | 7.06 | 7.83 | 8.61 | 9.38 | 10.16 | + | 0.01 | 1 | 1.75 | 2.52 | 3.29 | 4.06 | 4.83 | 5.6 | 6.38 | 7.15 | 7.92 | 8.7 | 9.47 | 10.25 | 11.02 | + | 0.015 | 1.9 | 2.65 | 3.42 | 4.19 | 4.96 | 5.73 | 6.5 | 7.27 | 8.05 | 8.82 | 9.6 | 10.37 | 11.14 | 11.92 | + | 0.02 | 2.83 | 3.59 | 4.35 | 5.12 | 5.89 | 6.66 | 7.44 | 8.21 | 8.98 | 9.76 | 10.53 | 11.3 | 12.08 | 12.85 | + | 0.025 | 3.8 | 4.56 | 5.32 | 6.09 | 6.86 | 7.63 | 8.4 | 9.18 | 9.95 | 10.72 | 11.5 | 12.27 | 13.05 | 13.82 | + | 0.03 | 4.81 | 5.56 | 6.33 | 7.09 | 7.86 | 8.64 | 9.41 | 10.18 | 10.96 | 11.73 | 12.5 | 13.28 | 14.05 | 14.83 | + | 0.035 | 5.85 | 6.61 | 7.37 | 8.14 | 8.91 | 9.68 | 10.45 | 11.22 | 12 | 12.77 | 13.54 | 14.32 | 15.09 | 15.87 | + | 0.04 | 6.94 | 7.69 | 8.45 | 9.22 | 9.99 | 10.76 | 11.53 | 12.3 | 13.08 | 13.85 | 14.62 | 15.4 | 16.17 | 16.95 | + | 0.045 | 8.06 | 8.81 | 9.57 | 10.34 | 11.11 | 11.88 | 12.65 | 13.42 | 14.2 | 14.97 | 15.74 | 16.52 | 17.29 | 18.07 | + | 0.05 | 9.22 | 9.97 | 10.73 | 11.5 | 12.27 | 13.04 | 13.81 | 14.58 | 15.36 | 16.13 | 16.9 | 17.68 | 18.45 | 19.23 | + | 0.055 | 10.42 | 11.17 | 11.93 | 12.7 | 13.47 | 14.24 | 15.01 | 15.78 | 16.56 | 17.33 | 18.1 | 18.88 | 19.65 | 20.43 | + | 0.06 | 11.66 | 12.41 | 13.17 | 13.94 | 14.71 | 15.48 | 16.25 | 17.02 | 17.8 | 18.57 | 19.34 | 20.12 | 20.89 | 21.67 | + | 0.065 | 12.95 | 13.7 | 14.46 | 15.22 | 15.99 | 16.76 | 17.54 | 18.31 | 19.08 | 19.86 | 20.63 | 21.4 | 22.18 | 22.95 | + | 0.07 | 14.28 | 15.03 | 15.79 | 16.55 | 17.32 | 18.09 | 18.86 | 19.64 | 20.41 | 21.18 | 21.96 | 22.73 | 23.5 | 24.28 | + | 0.075 | 15.65 | 16.4 | 17.16 | 17.93 | 18.69 | 19.47 | 20.24 | 21.01 | 21.78 | 22.56 | 23.33 | 24.1 | 24.88 | 25.65 | + | 0.08 | 17.07 | 17.82 | 18.58 | 19.34 | 20.11 | 20.88 | 21.66 | 22.43 | 23.2 | 23.97 | 24.75 | 25.52 | 26.29 | 27.07 | + | 0.085 | 18.54 | 19.28 | 20.04 | 20.81 | 21.58 | 22.35 | 23.12 | 23.89 | 24.66 | 25.44 | 26.21 | 26.98 | 27.76 | 28.53 | + | 0.09 | 20.05 | 20.8 | 21.56 | 22.32 | 23.09 | 23.86 | 24.63 | 25.4 | 26.17 | 26.95 | 27.72 | 28.5 | 29.27 | 30.04 | + | 0.095 | 21.61 | 22.36 | 23.11 | 23.88 | 24.65 | 25.42 | 26.19 | 26.96 | 27.73 | 28.51 | 29.28 | 30.05 | 30.83 | 31.6 | + | 0.1 | 23.22 | 23.96 | 24.72 | 25.49 | 26.25 | 27.02 | 27.8 | 28.57 | 29.34 | 30.11 | 30.89 | 31.66 | 32.43 | 33.21 | + | 0.105 | 24.88 | 25.62 | 26.38 | 27.14 | 27.91 | 28.68 | 29.45 | 30.22 | 31 | 31.77 | 32.54 | 33.32 | 34.09 | 34.86 | + | 0.11 | 26.59 | 27.33 | 28.09 | 28.85 | 29.62 | 30.39 | 31.16 | 31.93 | 32.7 | 33.47 | 34.25 | 35.02 | 35.79 | 36.57 | + | 0.115 | 28.35 | 29.09 | 29.84 | 30.61 | 31.37 | 32.14 | 32.91 | 33.69 | 34.46 | 35.23 | 36 | 36.78 | 37.55 | 38.32 | + | 0.12 | 30.18 | 30.92 | 31.67 | 32.43 | 33.2 | 33.97 | 34.74 | 35.51 | 36.28 | 37.06 | 37.83 | 38.6 | 39.38 | 40.15 | + | 0.125 | 32.01 | 32.74 | 33.5 | 34.26 | 35.02 | 35.79 | 36.56 | 37.34 | 38.11 | 38.88 | 39.65 | 40.43 | 41.2 | 41.97 | + | 0.13 | 33.89 | 34.62 | 35.37 | 36.14 | 36.9 | 37.67 | 38.44 | 39.21 | 39.99 | 40.76 | 41.53 | 42.3 | 43.08 | 43.85 | + | 0.135 | 35.82 | 36.56 | 37.31 | 38.07 | 38.84 | 39.61 | 40.38 | 41.15 | 41.92 | 42.69 | 43.46 | 44.24 | 45.01 | 45.78 | + | 0.14 | 37.82 | 38.55 | 39.3 | 40.06 | 40.83 | 41.6 | 42.37 | 43.14 | 43.91 | 44.68 | 45.45 | 46.23 | 47 | 47.77 | + | 0.145 | 39.87 | 40.6 | 41.35 | 42.11 | 42.88 | 43.65 | 44.42 | 45.19 | 45.96 | 46.73 | 47.5 | 48.28 | 49.05 | 49.82 | + | 0.15 | 41.98 | 42.71 | 43.46 | 44.22 | 44.99 | 45.76 | 46.53 | 47.3 | 48.07 | 48.84 | 49.61 | 50.39 | 51.16 | 51.93 | + | 0.155 | 44.16 | 44.89 | 45.64 | 46.4 | 47.16 | 47.93 | 48.7 | 49.47 | 50.24 | 51.01 | 51.79 | 52.56 | 53.33 | 54.11 | + | 0.16 | 46.4 | 47.13 | 47.88 | 48.63 | 49.4 | 50.17 | 50.94 | 51.71 | 52.48 | 53.25 | 54.02 | 54.8 | 55.57 | 56.34 | + | 0.165 | 48.71 | 49.43 | 50.18 | 50.94 | 51.7 | 52.47 | 53.24 | 54.01 | 54.78 | 55.55 | 56.33 | 57.1 | 57.87 | 58.64 | + | 0.17 | 51.08 | 51.8 | 52.55 | 53.31 | 54.07 | 54.84 | 55.61 | 56.38 | 57.15 | 57.92 | 58.7 | 59.47 | 60.24 | 61.02 | + | 0.175 | 53.53 | 54.25 | 54.99 | 55.75 | 56.52 | 57.28 | 58.05 | 58.82 | 59.59 | 60.36 | 61.14 | 61.91 | 62.68 | 63.46 | + | 0.18 | 56.04 | 56.76 | 57.51 | 58.27 | 59.03 | 59.8 | 60.56 | 61.33 | 62.11 | 62.88 | 63.65 | 64.42 | 65.19 | 65.97 | + | 0.185 | 58.64 | 59.35 | 60.1 | 60.85 | 61.62 | 62.38 | 63.15 | 63.92 | 64.69 | 65.46 | 66.24 | 67.01 | 67.78 | 68.55 | + | 0.19 | 61.3 | 62.02 | 62.76 | 63.52 | 64.28 | 65.05 | 65.82 | 66.59 | 67.36 | 68.13 | 68.9 | 69.67 | 70.44 | 71.22 | + | 0.195 | 64.05 | 64.76 | 65.51 | 66.26 | 67.02 | 67.79 | 68.56 | 69.33 | 70.1 | 70.87 | 71.64 | 72.41 | 73.19 | 73.96 | + | 0.2 | 66.88 | 67.59 | 68.33 | 69.09 | 69.85 | 70.61 | 71.38 | 72.15 | 72.92 | 73.69 | 74.46 | 75.24 | 76.01 | 76.78 | + | 0.205 | 69.79 | 70.5 | 71.24 | 71.99 | 72.76 | 73.52 | 74.29 | 75.06 | 75.83 | 76.6 | 77.37 | 78.14 | 78.92 | 79.69 | + | 0.21 | 72.79 | 73.49 | 74.23 | 74.99 | 75.75 | 76.51 | 77.28 | 78.05 | 78.82 | 79.59 | 80.36 | 81.14 | 81.91 | 82.68 | + | 0.215 | 75.87 | 76.58 | 77.32 | 78.07 | 78.83 | 79.6 | 80.36 | 81.13 | 81.9 | 82.67 | 83.44 | 84.22 | 84.99 | 85.76 | + | 0.22 | 79.05 | 79.76 | 80.49 | 81.25 | 82.01 | 82.77 | 83.54 | 84.3 | 85.07 | 85.85 | 86.62 | 87.39 | 88.16 | 88.93 | + | 0.225 | 82.32 | 83.03 | 83.76 | 84.51 | 85.27 | 86.04 | 86.8 | 87.57 | 88.34 | 89.11 | 89.88 | 90.66 | 91.43 | 92.2 | + + +??? note "Золото Au — Tsuchiya (2003)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | + |---|---|---|---|---|---|---| + | 0 | 0 | 1.52 | 5.35 | 9.19 | 13.04 | 16.88 | + | 0.02 | 3.55 | 5.04 | 8.78 | 12.54 | 16.29 | 20.05 | + | 0.04 | 7.68 | 9.13 | 12.79 | 16.45 | 20.12 | 23.79 | + | 0.06 | 12.42 | 13.83 | 17.4 | 20.98 | 24.56 | 28.14 | + | 0.08 | 17.86 | 19.23 | 22.71 | 26.2 | 29.7 | 33.19 | + | 0.1 | 24.12 | 25.46 | 28.85 | 32.25 | 35.66 | 39.07 | + | 0.12 | 31.3 | 32.6 | 35.9 | 39.22 | 42.54 | 45.86 | + | 0.14 | 39.52 | 40.78 | 43.99 | 47.22 | 50.45 | 53.68 | + | 0.16 | 48.94 | 50.17 | 53.29 | 56.43 | 59.58 | 62.72 | + | 0.18 | 59.76 | 60.95 | 63.98 | 67.03 | 70.09 | 73.15 | + | 0.2 | 72.11 | 73.26 | 76.21 | 79.18 | 82.14 | 85.11 | + | 0.22 | 86.36 | 87.48 | 90.34 | 93.22 | 96.1 | 98.98 | + | 0.24 | 102.65 | 103.73 | 106.5 | 109.29 | 112.08 | 114.88 | + | 0.26 | 121.38 | 122.42 | 125.1 | 127.8 | 130.51 | 133.21 | + | 0.28 | 142.98 | 143.99 | 146.58 | 149.19 | 151.81 | 154.43 | + | 0.3 | 167.77 | 168.74 | 171.24 | 173.77 | 176.3 | 178.83 | + | 0.32 | 196.48 | 197.41 | 199.83 | 202.26 | 204.7 | 207.15 | + | 0.34 | 229.56 | 230.45 | 232.78 | 235.13 | 237.49 | 239.84 | + + +??? note "Золото Au — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.73 | 0 | 1.42 | 4.99 | 8.58 | 12.18 | | | + | 0.02 | 1.92 | 3.59 | 4.98 | 8.49 | 12.02 | 15.56 | | | + | 0.04 | 6.08 | 7.7 | 9.07 | 12.53 | 16 | 19.48 | 22.99 | | + | 0.06 | 10.83 | 12.41 | 13.76 | 17.16 | 20.59 | 24.02 | 27.47 | | + | 0.08 | 16.26 | 17.8 | 19.13 | 22.49 | 25.87 | 29.26 | 32.67 | 36.1 | + | 0.1 | 22.46 | 23.96 | 25.27 | 28.59 | 31.93 | 35.29 | 38.66 | 42.06 | + | 0.12 | 29.55 | 31.01 | 32.3 | 35.59 | 38.91 | 42.23 | 45.58 | 48.94 | + | 0.14 | 37.65 | 39.07 | 40.36 | 43.62 | 46.91 | 50.21 | 53.53 | 56.87 | + | 0.16 | 46.93 | 48.31 | 49.59 | 52.83 | 56.1 | 59.39 | 62.69 | 66.01 | + | 0.18 | 57.55 | 58.9 | 60.17 | 63.4 | 66.66 | 69.93 | 73.22 | 76.53 | + | 0.2 | 69.73 | 71.05 | 72.31 | 75.54 | 78.79 | 82.06 | 85.34 | 88.65 | + | 0.22 | 83.71 | 85.01 | 86.27 | 89.49 | 92.74 | 96.01 | 99.3 | 102.61 | + | 0.24 | 99.8 | 101.07 | 102.33 | 105.56 | 108.82 | 112.1 | 115.39 | 118.71 | + | 0.26 | 118.34 | 119.58 | 120.84 | 124.08 | 127.36 | 130.65 | 133.96 | 137.3 | + | 0.28 | 139.75 | 140.96 | 142.23 | 145.49 | 148.78 | 152.1 | 155.43 | 158.79 | + | 0.3 | 164.52 | 165.71 | 166.98 | 170.26 | 173.59 | 176.93 | 180.3 | 183.68 | + | 0.32 | 193.25 | 194.42 | 195.7 | 199.01 | 202.37 | 205.75 | 209.16 | 212.58 | + | 0.34 | 226.67 | 227.82 | 229.1 | 232.46 | 235.86 | 239.29 | 242.74 | 246.2 | + | 0.36 | 265.66 | 266.78 | 268.08 | 271.48 | 274.93 | 278.41 | 281.91 | 285.44 | + | 0.38 | 311.29 | 312.39 | 313.7 | 317.15 | 320.66 | 324.2 | 327.77 | 331.35 | + | 0.4 | 364.87 | 365.95 | 367.27 | 370.78 | 374.37 | 377.98 | 381.61 | 385.26 | + + +??? note "Платина Pt — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -3.2 | -2.56 | -1.92 | -1.26 | -0.61 | 0.04 | 0.7 | 1.36 | 2.01 | 2.67 | 3.33 | 3.98 | 4.64 | 5.3 | + | -0.005 | -1.92 | -1.28 | -0.63 | 0.02 | 0.67 | 1.33 | 1.98 | 2.64 | 3.3 | 3.95 | 4.61 | 5.27 | 5.92 | 6.58 | + | 0 | -0.59 | 0.05 | 0.69 | 1.34 | 2 | 2.65 | 3.31 | 3.96 | 4.62 | 5.28 | 5.93 | 6.59 | 7.25 | 7.91 | + | 0.005 | 0.78 | 1.41 | 2.06 | 2.71 | 3.37 | 4.02 | 4.68 | 5.33 | 5.99 | 6.65 | 7.3 | 7.96 | 8.62 | 9.27 | + | 0.01 | 2.19 | 2.83 | 3.47 | 4.12 | 4.78 | 5.43 | 6.09 | 6.74 | 7.4 | 8.06 | 8.72 | 9.37 | 10.03 | 10.69 | + | 0.015 | 3.65 | 4.29 | 4.93 | 5.58 | 6.24 | 6.89 | 7.55 | 8.2 | 8.86 | 9.52 | 10.17 | 10.83 | 11.49 | 12.15 | + | 0.02 | 5.16 | 5.79 | 6.44 | 7.09 | 7.74 | 8.4 | 9.05 | 9.71 | 10.36 | 11.02 | 11.68 | 12.34 | 12.99 | 13.65 | + | 0.025 | 6.71 | 7.35 | 7.99 | 8.64 | 9.3 | 9.95 | 10.61 | 11.26 | 11.92 | 12.58 | 13.23 | 13.89 | 14.55 | 15.2 | + | 0.03 | 8.32 | 8.95 | 9.6 | 10.25 | 10.9 | 11.55 | 12.21 | 12.87 | 13.52 | 14.18 | 14.84 | 15.49 | 16.15 | 16.81 | + | 0.035 | 9.97 | 10.61 | 11.25 | 11.9 | 12.56 | 13.21 | 13.87 | 14.52 | 15.18 | 15.83 | 16.49 | 17.15 | 17.81 | 18.46 | + | 0.04 | 11.68 | 12.32 | 12.96 | 13.61 | 14.26 | 14.92 | 15.57 | 16.23 | 16.89 | 17.54 | 18.2 | 18.86 | 19.51 | 20.17 | + | 0.045 | 13.45 | 14.08 | 14.73 | 15.38 | 16.03 | 16.68 | 17.34 | 17.99 | 18.65 | 19.31 | 19.96 | 20.62 | 21.28 | 21.93 | + | 0.05 | 15.27 | 15.9 | 16.55 | 17.2 | 17.85 | 18.5 | 19.16 | 19.81 | 20.47 | 21.13 | 21.78 | 22.44 | 23.1 | 23.75 | + | 0.055 | 17.15 | 17.78 | 18.43 | 19.07 | 19.73 | 20.38 | 21.04 | 21.69 | 22.35 | 23 | 23.66 | 24.32 | 24.98 | 25.63 | + | 0.06 | 19.09 | 19.72 | 20.36 | 21.01 | 21.67 | 22.32 | 22.97 | 23.63 | 24.29 | 24.94 | 25.6 | 26.26 | 26.91 | 27.57 | + | 0.065 | 21.09 | 21.72 | 22.37 | 23.01 | 23.67 | 24.32 | 24.98 | 25.63 | 26.29 | 26.94 | 27.6 | 28.26 | 28.91 | 29.57 | + | 0.07 | 23.16 | 23.79 | 24.43 | 25.08 | 25.73 | 26.39 | 27.04 | 27.7 | 28.35 | 29.01 | 29.67 | 30.32 | 30.98 | 31.64 | + | 0.075 | 25.29 | 25.92 | 26.56 | 27.21 | 27.86 | 28.52 | 29.17 | 29.83 | 30.48 | 31.14 | 31.8 | 32.45 | 33.11 | 33.77 | + | 0.08 | 27.49 | 28.12 | 28.76 | 29.41 | 30.06 | 30.72 | 31.37 | 32.03 | 32.68 | 33.34 | 34 | 34.65 | 35.31 | 35.97 | + | 0.085 | 29.77 | 30.39 | 31.03 | 31.68 | 32.33 | 32.99 | 33.64 | 34.3 | 34.95 | 35.61 | 36.27 | 36.92 | 37.58 | 38.24 | + | 0.09 | 32.11 | 32.74 | 33.38 | 34.03 | 34.68 | 35.33 | 35.98 | 36.64 | 37.3 | 37.95 | 38.61 | 39.27 | 39.92 | 40.58 | + | 0.095 | 34.53 | 35.16 | 35.8 | 36.44 | 37.1 | 37.75 | 38.4 | 39.06 | 39.71 | 40.37 | 41.03 | 41.68 | 42.34 | 43 | + | 0.1 | 37.03 | 37.65 | 38.29 | 38.94 | 39.59 | 40.25 | 40.9 | 41.55 | 42.21 | 42.87 | 43.52 | 44.18 | 44.84 | 45.49 | + | 0.105 | 39.61 | 40.23 | 40.87 | 41.52 | 42.17 | 42.82 | 43.48 | 44.13 | 44.79 | 45.44 | 46.1 | 46.76 | 47.41 | 48.07 | + | 0.11 | 42.27 | 42.89 | 43.53 | 44.18 | 44.83 | 45.48 | 46.14 | 46.79 | 47.45 | 48.1 | 48.76 | 49.42 | 50.07 | 50.73 | + | 0.115 | 45.02 | 45.64 | 46.28 | 46.93 | 47.58 | 48.23 | 48.88 | 49.54 | 50.19 | 50.85 | 51.51 | 52.16 | 52.82 | 53.48 | + | 0.12 | 47.85 | 48.48 | 49.11 | 49.76 | 50.41 | 51.06 | 51.72 | 52.37 | 53.03 | 53.68 | 54.34 | 55 | 55.65 | 56.31 | + | 0.125 | 50.78 | 51.4 | 52.04 | 52.69 | 53.34 | 53.99 | 54.64 | 55.3 | 55.95 | 56.61 | 57.27 | 57.92 | 58.58 | 59.24 | + | 0.13 | 53.81 | 54.43 | 55.07 | 55.71 | 56.36 | 57.01 | 57.67 | 58.32 | 58.98 | 59.63 | 60.29 | 60.95 | 61.6 | 62.26 | + | 0.135 | 56.93 | 57.55 | 58.19 | 58.83 | 59.48 | 60.13 | 60.79 | 61.44 | 62.1 | 62.75 | 63.41 | 64.07 | 64.72 | 65.38 | + | 0.14 | 60.16 | 60.77 | 61.41 | 62.06 | 62.71 | 63.36 | 64.01 | 64.67 | 65.32 | 65.98 | 66.63 | 67.29 | 67.95 | 68.6 | + | 0.145 | 63.49 | 64.1 | 64.74 | 65.39 | 66.04 | 66.69 | 67.34 | 68 | 68.65 | 69.31 | 69.96 | 70.62 | 71.28 | 71.93 | + | 0.15 | 66.93 | 67.54 | 68.18 | 68.83 | 69.47 | 70.13 | 70.78 | 71.43 | 72.09 | 72.74 | 73.4 | 74.06 | 74.71 | 75.37 | + | 0.155 | 70.48 | 71.1 | 71.73 | 72.38 | 73.03 | 73.68 | 74.33 | 74.99 | 75.64 | 76.3 | 76.95 | 77.61 | 78.27 | 78.92 | + | 0.16 | 74.16 | 74.77 | 75.4 | 76.05 | 76.7 | 77.35 | 78 | 78.66 | 79.31 | 79.97 | 80.62 | 81.28 | 81.94 | 82.59 | + | 0.165 | 77.95 | 78.56 | 79.2 | 79.84 | 80.49 | 81.14 | 81.79 | 82.45 | 83.1 | 83.76 | 84.41 | 85.07 | 85.73 | 86.38 | + | 0.17 | 81.87 | 82.48 | 83.12 | 83.76 | 84.41 | 85.06 | 85.71 | 86.37 | 87.02 | 87.68 | 88.33 | 88.99 | 89.65 | 90.3 | + | 0.175 | 85.93 | 86.54 | 87.17 | 87.81 | 88.46 | 89.11 | 89.76 | 90.42 | 91.07 | 91.73 | 92.38 | 93.04 | 93.7 | 94.35 | + | 0.18 | 90.11 | 90.72 | 91.36 | 92 | 92.65 | 93.3 | 93.95 | 94.6 | 95.26 | 95.91 | 96.57 | 97.23 | 97.88 | 98.54 | + + +??? note "Платина Pt — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.76 | 0 | 1.52 | 5.37 | 9.25 | 13.15 | 17.09 | 21.06 | + | 0.02 | 4.18 | 5.89 | 7.38 | 11.16 | 14.97 | 18.81 | 22.67 | 26.57 | + | 0.04 | 10.9 | 12.55 | 14.02 | 17.74 | 21.49 | 25.27 | 29.07 | 32.92 | + | 0.06 | 18.48 | 20.09 | 21.53 | 25.2 | 28.91 | 32.63 | 36.39 | 40.18 | + | 0.08 | 27.06 | 28.62 | 30.04 | 33.67 | 37.33 | 41.02 | 44.73 | 48.48 | + | 0.1 | 36.76 | 38.28 | 39.68 | 43.28 | 46.9 | 50.56 | 54.24 | 57.96 | + | 0.12 | 47.73 | 49.21 | 50.61 | 54.18 | 57.78 | 61.4 | 65.06 | 68.76 | + | 0.14 | 60.16 | 61.61 | 63 | 66.54 | 70.13 | 73.74 | 77.38 | 81.06 | + | 0.16 | 74.26 | 75.68 | 77.06 | 80.59 | 84.17 | 87.77 | 91.41 | 95.08 | + | 0.18 | 90.28 | 91.66 | 93.04 | 96.57 | 100.14 | 103.74 | 107.38 | 111.05 | + | 0.2 | 108.48 | 109.85 | 111.22 | 114.75 | 118.33 | 121.94 | 125.58 | 129.26 | + | 0.22 | 129.22 | 130.56 | 131.93 | 135.48 | 139.07 | 142.7 | 146.35 | 150.05 | + | 0.24 | 152.88 | 154.2 | 155.57 | 159.14 | 162.75 | 166.4 | 170.08 | 173.8 | + | 0.26 | 179.94 | 181.23 | 182.61 | 186.2 | 189.84 | 193.52 | 197.24 | 200.98 | + | 0.28 | 210.93 | 212.2 | 213.59 | 217.21 | 220.9 | 224.61 | 228.37 | 232.15 | + | 0.3 | 246.53 | 247.77 | 249.17 | 252.83 | 256.56 | 260.33 | 264.13 | 267.97 | + | 0.32 | 287.51 | 288.74 | 290.14 | 293.85 | 297.64 | 301.46 | 305.32 | 309.21 | + | 0.34 | 334.83 | 336.03 | 337.45 | 341.21 | 345.06 | 348.95 | 352.87 | 356.83 | + | 0.36 | 389.62 | 390.8 | 392.23 | 396.06 | 399.98 | 403.94 | 407.94 | 411.97 | + | 0.38 | 453.28 | 454.44 | 455.89 | 459.79 | 463.78 | 467.83 | 471.9 | 476.02 | + | 0.4 | 527.51 | 528.64 | 530.11 | 534.08 | 538.17 | 542.3 | 546.47 | 550.69 | + + +??? note "NaCl (B1) — Brown (1999)" + + | x = 1−V/V₀ | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | + |---|---|---|---|---|---|---|---|---|---|---| + | 0.3197 | 23.68 | 23.91 | 24.15 | 24.4 | 24.64 | 24.89 | 25.14 | 25.39 | 25.64 | 25.9 | + | 0.3147 | 22.88 | 23.11 | 23.36 | 23.6 | 23.85 | 24.1 | 24.35 | 24.6 | 24.85 | 25.11 | + | 0.31 | 22.1 | 22.34 | 22.58 | 22.83 | 23.08 | 23.33 | 23.58 | 23.83 | 24.09 | 24.34 | + | 0.305 | 21.35 | 21.59 | 21.83 | 22.08 | 22.33 | 22.58 | 22.83 | 23.08 | 23.34 | 23.59 | + | 0.3002 | 20.62 | 20.85 | 21.1 | 21.35 | 21.6 | 21.85 | 22.1 | 22.36 | 22.61 | 22.87 | + | 0.2952 | 19.9 | 20.14 | 20.39 | 20.64 | 20.89 | 21.14 | 21.39 | 21.65 | 21.9 | 22.16 | + | 0.2903 | 19.21 | 19.45 | 19.69 | 19.94 | 20.2 | 20.45 | 20.7 | 20.96 | 21.22 | 21.47 | + | 0.2855 | 18.53 | 18.77 | 19.02 | 19.27 | 19.52 | 19.78 | 20.03 | 20.29 | 20.55 | 20.8 | + | 0.2805 | 17.87 | 18.12 | 18.37 | 18.62 | 18.87 | 19.13 | 19.38 | 19.64 | 19.9 | 20.16 | + | 0.2755 | 17.24 | 17.48 | 17.73 | 17.98 | 18.24 | 18.49 | 18.75 | 19.01 | 19.27 | 19.53 | + | 0.2708 | 16.62 | 16.86 | 17.11 | 17.36 | 17.62 | 17.88 | 18.14 | 18.39 | 18.65 | 18.91 | + | 0.2658 | 16.01 | 16.26 | 16.51 | 16.76 | 17.02 | 17.28 | 17.54 | 17.8 | 18.06 | 18.32 | + | 0.261 | 15.43 | 15.67 | 15.93 | 16.18 | 16.44 | 16.7 | 16.96 | 17.22 | 17.48 | 17.74 | + | 0.2561 | 14.86 | 15.11 | 15.36 | 15.62 | 15.87 | 16.13 | 16.39 | 16.66 | 16.92 | 17.18 | + | 0.2511 | 14.31 | 14.55 | 14.81 | 15.07 | 15.33 | 15.59 | 15.85 | 16.11 | 16.37 | 16.63 | + | 0.2463 | 13.77 | 14.02 | 14.27 | 14.53 | 14.79 | 15.05 | 15.32 | 15.58 | 15.84 | 16.1 | + | 0.2413 | 13.25 | 13.5 | 13.75 | 14.01 | 14.27 | 14.54 | 14.8 | 15.06 | 15.33 | 15.59 | + | 0.2364 | 12.74 | 12.99 | 13.25 | 13.51 | 13.77 | 14.03 | 14.3 | 14.56 | 14.83 | 15.09 | + | 0.2316 | 12.25 | 12.5 | 12.76 | 13.02 | 13.28 | 13.55 | 13.81 | 14.08 | 14.34 | 14.61 | + | 0.2266 | 11.78 | 12.03 | 12.29 | 12.55 | 12.81 | 13.07 | 13.34 | 13.61 | 13.87 | 14.14 | + | 0.2219 | 11.31 | 11.56 | 11.82 | 12.09 | 12.35 | 12.62 | 12.88 | 13.15 | 13.42 | 13.68 | + | 0.2169 | 10.86 | 11.12 | 11.38 | 11.64 | 11.9 | 12.17 | 12.44 | 12.71 | 12.97 | 13.24 | + | 0.2119 | 10.43 | 10.68 | 10.94 | 11.21 | 11.47 | 11.74 | 12.01 | 12.27 | 12.54 | 12.81 | + | 0.2071 | 10 | 10.26 | 10.52 | 10.78 | 11.05 | 11.32 | 11.59 | 11.86 | 12.13 | 12.4 | + | 0.2022 | 9.59 | 9.85 | 10.11 | 10.38 | 10.64 | 10.91 | 11.18 | 11.45 | 11.72 | 11.99 | + | 0.1972 | 9.19 | 9.45 | 9.71 | 9.98 | 10.25 | 10.52 | 10.79 | 11.06 | 11.33 | 11.6 | + | 0.1924 | 8.81 | 9.06 | 9.33 | 9.6 | 9.86 | 10.13 | 10.41 | 10.68 | 10.95 | 11.22 | + | 0.1874 | 8.43 | 8.69 | 8.95 | 9.22 | 9.49 | 9.76 | 10.03 | 10.31 | 10.58 | 10.85 | + | 0.1827 | 8.06 | 8.32 | 8.59 | 8.86 | 9.13 | 9.4 | 9.67 | 9.95 | 10.22 | 10.49 | + | 0.1777 | 7.71 | 7.97 | 8.24 | 8.51 | 8.78 | 9.05 | 9.33 | 9.6 | 9.87 | 10.15 | + | 0.1727 | 7.37 | 7.63 | 7.9 | 8.17 | 8.44 | 8.71 | 8.99 | 9.26 | 9.54 | 9.81 | + | 0.168 | 7.03 | 7.3 | 7.56 | 7.84 | 8.11 | 8.38 | 8.66 | 8.93 | 9.21 | 9.48 | + | 0.163 | 6.71 | 6.97 | 7.24 | 7.51 | 7.79 | 8.06 | 8.34 | 8.61 | 8.89 | 9.17 | + | 0.1582 | 6.39 | 6.66 | 6.93 | 7.2 | 7.48 | 7.75 | 8.03 | 8.31 | 8.58 | 8.86 | + | 0.1532 | 6.09 | 6.35 | 6.63 | 6.9 | 7.17 | 7.45 | 7.73 | 8.01 | 8.28 | 8.56 | + | 0.1483 | 5.79 | 6.06 | 6.33 | 6.61 | 6.88 | 7.16 | 7.44 | 7.72 | 7.99 | 8.27 | + | 0.1435 | 5.5 | 5.77 | 6.04 | 6.32 | 6.6 | 6.88 | 7.15 | 7.43 | 7.71 | 7.99 | + | 0.1336 | 4.95 | 5.22 | 5.5 | 5.78 | 6.06 | 6.33 | 6.62 | 6.9 | 7.18 | 7.46 | + | 0.1238 | 4.44 | 4.71 | 4.99 | 5.26 | 5.55 | 5.83 | 6.11 | 6.39 | 6.67 | 6.96 | + | 0.1141 | 3.95 | 4.22 | 4.5 | 4.78 | 5.07 | 5.35 | 5.63 | 5.92 | 6.2 | 6.49 | + | 0.1043 | 3.49 | 3.77 | 4.05 | 4.33 | 4.62 | 4.9 | 5.19 | 5.47 | 5.76 | 6.04 | + | 0.0944 | 3.07 | 3.34 | 3.62 | 3.91 | 4.19 | 4.48 | 4.77 | 5.05 | 5.34 | 5.63 | + | 0.0846 | 2.66 | 2.94 | 3.22 | 3.51 | 3.8 | 4.08 | 4.37 | 4.66 | 4.95 | 5.24 | + | 0.0749 | 2.28 | 2.56 | 2.85 | 3.13 | 3.42 | 3.71 | 4 | 4.29 | 4.58 | 4.87 | + | 0.0652 | 1.92 | 2.2 | 2.49 | 2.78 | 3.07 | 3.36 | 3.65 | 3.94 | 4.23 | 4.52 | + | 0.0554 | 1.58 | 1.86 | 2.15 | 2.44 | 2.73 | 3.02 | 3.31 | 3.6 | 3.89 | 4.19 | + | 0.0407 | 1.1 | 1.39 | 1.68 | 1.97 | 2.26 | 2.55 | 2.84 | 3.13 | 3.43 | 3.72 | + | 0.026 | 0.67 | 0.95 | 1.24 | 1.53 | 1.82 | 2.12 | 2.41 | 2.7 | 3 | 3.29 | + | 0.0113 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | 2.6 | 2.9 | + | 0.0015 | 0.03 | 0.32 | 0.6 | 0.89 | 1.19 | 1.48 | 1.77 | 2.06 | 2.36 | 2.65 | + | 0 | 0 | | | | | | | | | | + | -0.0035 | -0.09 | 0.2 | 0.49 | 0.78 | 1.07 | 1.36 | 1.65 | 1.95 | 2.24 | 2.53 | + | -0.0132 | | -0.02 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | + | -0.0229 | | | 0.06 | 0.35 | 0.64 | 0.93 | 1.22 | 1.51 | 1.8 | 2.09 | + | -0.0329 | | | -0.13 | 0.15 | 0.44 | 0.73 | 1.02 | 1.31 | 1.6 | 1.89 | + | -0.0426 | | | | -0.03 | 0.25 | 0.54 | 0.83 | 1.11 | 1.4 | 1.69 | + | -0.0524 | | | | | 0.08 | 0.36 | 0.65 | 0.93 | 1.22 | 1.5 | + | -0.0671 | | | | | -0.16 | 0.12 | 0.4 | 0.68 | 0.96 | 1.25 | + | -0.0818 | | | | | | -0.1 | 0.17 | 0.45 | 0.73 | 1.01 | + | -0.1013 | | | | | | | -0.09 | 0.18 | 0.46 | 0.73 | + | -0.121 | | | | | | | | -0.05 | 0.22 | 0.48 | + | -0.1405 | | | | | | | | | 0.01 | 0.27 | + | -0.1602 | | | | | | | | | -0.18 | 0.08 | + | -0.1699 | | | | | | | | | | -0.01 | + + +??? note "NaCl (B1) — Skelton et al. (1984)" + + | x = 1−a/a₀ | 0 K | 40 K | 60 K | 80 K | 100 K | 120 K | 140 K | 160 K | 200 K | 250 K | 298 K | + |---|---|---|---|---|---|---|---|---|---|---|---| + | 0 | | | | | | | | | | | 0 | + | 0.002 | | | | | | | | | | 0.009 | 0.144 | + | 0.004 | | | | | | | | | 0.022 | 0.16 | 0.294 | + | 0.006 | | | | | | | 0.023 | 0.072 | 0.175 | 0.313 | 0.447 | + | 0.008 | 0.012 | 0.016 | 0.032 | 0.06 | 0.096 | 0.137 | 0.183 | 0.231 | 0.334 | 0.472 | 0.606 | + | 0.01 | 0.178 | 0.183 | 0.198 | 0.225 | 0.262 | 0.302 | 0.348 | 0.396 | 0.499 | 0.636 | 0.77 | + | 0.012 | 0.349 | 0.353 | 0.368 | 0.395 | 0.431 | 0.471 | 0.516 | 0.564 | 0.667 | 0.804 | 0.938 | + | 0.016 | 0.707 | 0.71 | 0.725 | 0.751 | 0.786 | 0.825 | 0.871 | 0.918 | 1.02 | 1.157 | 1.291 | + | 0.02 | 1.087 | 1.091 | 1.104 | 1.13 | 1.164 | 1.203 | 1.248 | 1.295 | 1.397 | 1.533 | 1.667 | + | 0.024 | 1.49 | 1.493 | 1.506 | 1.531 | 1.565 | 1.603 | 1.647 | 1.695 | 1.796 | 1.931 | 2.065 | + | 0.028 | 1.919 | 1.921 | 1.933 | 1.957 | 1.99 | 2.028 | 2.072 | 2.119 | 2.219 | 2.355 | 2.488 | + | 0.032 | 2.373 | 2.375 | 2.386 | 2.409 | 2.442 | 2.479 | 2.522 | 2.569 | 2.669 | 2.804 | 2.937 | + | 0.036 | 2.854 | 2.855 | 2.866 | 2.889 | 2.92 | 2.957 | 3 | 3.046 | 3.145 | 3.28 | 3.413 | + | 0.04 | 3.364 | 3.365 | 3.376 | 3.397 | 3.427 | 3.464 | 3.506 | 3.552 | 3.651 | 3.785 | 3.918 | + | 0.044 | 3.904 | 3.905 | 3.915 | 3.935 | 3.965 | 4.001 | 4.043 | 4.088 | 4.187 | 4.321 | 4.453 | + | 0.048 | 4.476 | 4.477 | 4.486 | 4.506 | 4.535 | 4.57 | 4.612 | 4.657 | 4.755 | 4.888 | 5.02 | + | 0.052 | 5.081 | 5.082 | 5.09 | 5.109 | 5.138 | 5.172 | 5.214 | 5.258 | 5.355 | 5.488 | 5.62 | + | 0.056 | 5.721 | 5.722 | 5.73 | 5.748 | 5.776 | 5.81 | 5.85 | 5.895 | 5.991 | 6.124 | 6.255 | + | 0.06 | 6.4 | 6.399 | 6.407 | 6.424 | 6.451 | 6.485 | 6.525 | 6.569 | 6.665 | 6.797 | 6.928 | + | 0.064 | 7.117 | 7.117 | 7.124 | 7.14 | 7.166 | 7.199 | 7.239 | 7.282 | 7.378 | 7.509 | 7.64 | + | 0.068 | 7.875 | 7.875 | 7.881 | 7.897 | 7.923 | 7.955 | 7.994 | 8.037 | 8.132 | 8.263 | 8.393 | + | 0.072 | 8.677 | 8.676 | 8.682 | 8.697 | 8.722 | 8.753 | 8.792 | 8.835 | 8.929 | 9.059 | 9.189 | + | 0.076 | 9.524 | 9.523 | 9.528 | 9.543 | 9.567 | 9.598 | 9.636 | 9.678 | 9.771 | 9.901 | 10.031 | + | 0.08 | 10.419 | 10.418 | 10.423 | 10.437 | 10.46 | 10.49 | 10.528 | 10.57 | 10.662 | 10.792 | 10.921 | + | 0.084 | 11.365 | 11.363 | 11.368 | 11.381 | 11.403 | 11.433 | 11.47 | 11.511 | 11.603 | 11.732 | 11.861 | + | 0.088 | 12.364 | 12.362 | 12.366 | 12.379 | 12.4 | 12.43 | 12.466 | 12.507 | 12.598 | 12.726 | 12.855 | + | 0.092 | 13.421 | 13.418 | 13.422 | 13.434 | 13.455 | 13.483 | 13.52 | 13.56 | 13.65 | 13.778 | 13.906 | + | 0.096 | 14.535 | 14.533 | 14.536 | 14.547 | 14.567 | 14.595 | 14.631 | 14.671 | 14.76 | 14.887 | 15.015 | + | 0.1 | 15.713 | 15.71 | 15.713 | 15.723 | 15.742 | 15.77 | 15.805 | 15.844 | 15.933 | 16.06 | 16.187 | + | 0.104 | 16.956 | 16.953 | 16.956 | 16.965 | 16.984 | 17.011 | 17.045 | 17.084 | 17.173 | 17.298 | 17.425 | + | 0.108 | 18.268 | 18.264 | 18.266 | 18.275 | 18.293 | 18.32 | 18.354 | 18.392 | 18.48 | 18.604 | 18.731 | + | 0.112 | 19.653 | 19.65 | 19.651 | 19.66 | 19.677 | 19.703 | 19.736 | 19.774 | 19.861 | 19.985 | 20.111 | + | 0.116 | 21.115 | 21.111 | 21.112 | 21.12 | 21.136 | 21.162 | 21.195 | 21.232 | 21.318 | 21.441 | 21.567 | + | 0.12 | 22.658 | 22.654 | 22.655 | 22.662 | 22.678 | 22.703 | 22.735 | 22.772 | 22.857 | 22.98 | 23.105 | + | 0.124 | 24.286 | 24.281 | 24.282 | 24.289 | 24.304 | 24.328 | 24.36 | 24.396 | 24.48 | 24.602 | 24.727 | + | 0.126 | 25.134 | 25.129 | 25.13 | 25.136 | 25.15 | 25.174 | 25.206 | 25.242 | 25.326 | 25.448 | 25.572 | + | 0.128 | 26.003 | 25.999 | 25.999 | 26.005 | 26.019 | 26.043 | 26.074 | 26.11 | 26.194 | 26.315 | 26.439 | + | 0.13 | 26.898 | 26.893 | 26.894 | 26.899 | 26.913 | 26.936 | 26.968 | 27.003 | 27.086 | 27.207 | 27.331 | + | 0.132 | 27.816 | 27.811 | 27.811 | 27.816 | 27.83 | 27.853 | 27.884 | 27.919 | 28.002 | 28.122 | 28.246 | + | 0.134 | 28.76 | 28.755 | 28.755 | 28.759 | 28.773 | 28.796 | 28.826 | 28.861 | 28.944 | 29.064 | 29.187 | + | 0.136 | 29.729 | 29.723 | 29.723 | 29.728 | 29.741 | 29.763 | 29.793 | 29.828 | 29.91 | 30.03 | 30.153 | + | 0.138 | 30.723 | 30.718 | 30.718 | 30.722 | 30.735 | 30.757 | 30.787 | 30.821 | 30.903 | 31.022 | 31.145 | + + +??? note "Рений Re — Zha et al. (2004)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---| + | 0 | 0 | 1.31 | 4.81 | 8.54 | 12.42 | 16.34 | 20.26 | + | 0.01 | 3.7 | 5.02 | 8.53 | 12.25 | 16.09 | 19.98 | 23.86 | + | 0.02 | 7.61 | 8.94 | 12.46 | 16.16 | 19.97 | 23.82 | 27.67 | + | 0.03 | 11.74 | 13.07 | 16.6 | 20.29 | 24.07 | 27.88 | 31.69 | + | 0.04 | 16.11 | 17.45 | 20.98 | 24.64 | 28.39 | 32.16 | 35.93 | + | 0.05 | 20.73 | 22.07 | 25.61 | 29.24 | 32.96 | 36.68 | 40.41 | + | 0.06 | 25.61 | 26.95 | 30.49 | 34.1 | 37.78 | 41.46 | 45.14 | + | 0.07 | 30.77 | 32.11 | 35.65 | 39.23 | 42.87 | 46.5 | 50.14 | + | 0.08 | 36.23 | 37.57 | 41.11 | 44.64 | 48.24 | 51.83 | 55.42 | + | 0.09 | 42 | 43.35 | 46.87 | 50.37 | 53.93 | 57.47 | 61 | + | 0.1 | 48.11 | 49.46 | 52.96 | 56.42 | 59.93 | 63.42 | 66.91 | + | 0.11 | 54.58 | 55.92 | 59.41 | 62.82 | 66.28 | 69.72 | 73.15 | + | 0.12 | 61.43 | 62.76 | 66.23 | 69.58 | 73 | 76.39 | 79.76 | + | 0.13 | 68.68 | 70 | 73.44 | 76.74 | 80.11 | 83.44 | 86.75 | + | 0.14 | 76.36 | 77.68 | 81.07 | 84.32 | 87.63 | 90.9 | 94.16 | + | 0.15 | 84.49 | 85.8 | 89.16 | 92.33 | 95.59 | 98.81 | 102 | + | 0.16 | 93.12 | 94.41 | 97.72 | 100.82 | 104.02 | 107.18 | 110.31 | + | 0.17 | 102.27 | 103.54 | 106.79 | 109.82 | 112.96 | 116.06 | 119.12 | + | 0.18 | 111.97 | 113.23 | 116.41 | 119.35 | 122.43 | 125.46 | 128.46 | + | 0.19 | 122.26 | 123.5 | 126.61 | 129.45 | 132.47 | 135.44 | 138.37 | + | 0.2 | 133.19 | 134.4 | 137.42 | 140.17 | 143.12 | 146.03 | 148.89 | + + +??? note "Аргон Ar — Ross et al. (1986) (изотерма 273 K; молярный объём → давление)" + + | Vₘ [cm³/mol] | P [GPa] (273 K) | + |---|---| + | 19 | 1.6 | + | 18 | 2.1 | + | 17 | 2.8 | + | 16 | 3.8 | + | 15 | 5.3 | + | 14 | 7.5 | + | 13 | 10.7 | + | 12 | 15.5 | + | 11 | 22.9 | + | 10 | 34.7 | + | 9 | 54 | + | 8 | 86.8 | + | 7 | 145.3 | + | 6 | 256 | + | 5 | 484.1 | + | 4.5 | 689.2 | + + +??? note "Свинец Pb — Strässle et al. (2014) (температурно-зависимые параметры)" + + a₀(T), B(T), B′(T) линейно интерполируются по T, после чего вычисляется уравнение состояния Vinet. + + **Таблица модуля всестороннего сжатия** + + | T [K] | B [GPa] | B′ | + |---|---|---| + | 0 | 48.3298 | 5.4511 | + | 20 | 48.2387 | 5.4542 | + | 40 | 47.9462 | 5.4644 | + | 60 | 47.5019 | 5.4801 | + | 80 | 47 | 5.4979 | + | 100 | 46.4875 | 5.5165 | + | 120 | 45.9743 | 5.5353 | + | 140 | 45.4578 | 5.5545 | + | 160 | 44.9356 | 5.5742 | + | 180 | 44.4073 | 5.5945 | + | 200 | 43.8743 | 5.6152 | + | 220 | 43.3386 | 5.6364 | + | 240 | 42.8019 | 5.658 | + | 260 | 42.2659 | 5.6799 | + | 280 | 41.7317 | 5.7021 | + | 300 | 41.2 | 5.7245 | + + **Таблица параметра решётки при нормальных условиях** + + | T [K] | a₀ [Å] | + |---|---| + | 0 | 4.91366 | + | 5 | 4.9137 | + | 10 | 4.91378 | + | 15 | 4.91391 | + | 20 | 4.9141 | + | 25 | 4.91436 | + | 30 | 4.91469 | + | 35 | 4.91508 | + | 40 | 4.91552 | + | 45 | 4.91601 | + | 50 | 4.91654 | + | 55 | 4.9171 | + | 60 | 4.91768 | + | 65 | 4.91828 | + | 70 | 4.9189 | + | 75 | 4.91952 | + | 80 | 4.92014 | + | 85 | 4.92077 | + | 90 | 4.9214 | + | 95 | 4.92203 | + | 100 | 4.92267 | + | 105 | 4.9233 | + | 110 | 4.92394 | + | 115 | 4.92457 | + | 120 | 4.92521 | + | 125 | 4.92585 | + | 130 | 4.9265 | + | 135 | 4.92714 | + | 140 | 4.92779 | + | 145 | 4.92844 | + | 150 | 4.92909 | + | 155 | 4.92975 | + | 160 | 4.93041 | + | 165 | 4.93108 | + | 170 | 4.93174 | + | 175 | 4.93241 | + | 180 | 4.93308 | + | 185 | 4.93376 | + | 190 | 4.93444 | + | 195 | 4.93511 | + | 200 | 4.9358 | + | 205 | 4.93648 | + | 210 | 4.93717 | + | 215 | 4.93785 | + | 220 | 4.93854 | + | 225 | 4.93923 | + | 230 | 4.93993 | + | 235 | 4.94062 | + | 240 | 4.94131 | + | 245 | 4.94201 | + | 250 | 4.9427 | + | 255 | 4.9434 | + | 260 | 4.9441 | + | 265 | 4.9448 | + | 270 | 4.9455 | + | 275 | 4.94619 | + | 280 | 4.94689 | + | 285 | 4.9476 | + | 290 | 4.9483 | + | 295 | 4.949 | + | 300 | 4.9497 | + | 305 | 4.9504 | + | 310 | 4.9511 | + diff --git a/docs/src/ru/6-fitting-diffraction-peaks.md b/docs/src/ru/6-fitting-diffraction-peaks.md new file mode 100644 index 0000000..af57559 --- /dev/null +++ b/docs/src/ru/6-fitting-diffraction-peaks.md @@ -0,0 +1,133 @@ + +# Аппроксимация дифракционных пиков + +Инструмент `Fitting diffraction peaks` аппроксимирует пики дифрактограммы подходящей функцией, определяет межплоскостное расстояние (d) из положения каждого пика 2θ и уточняет параметры решётки методом наименьших квадратов. Он запускается с панели инструментов главного окна. + +![Окно аппроксимации пиков целиком](../assets/cap-ru-auto/FormFitting.png) + +## Базовый порядок работы + +1. Выберите нужный кристалл в списке кристаллов (в режиме нескольких профилей также выберите профиль, с которым хотите работать). +2. В главном окне перетащите дифракционные линии мышью так, чтобы они как можно точнее совпали с измеренными пиками. +3. Выберите индексы дифракционных линий, которые нужно аппроксимировать, из списка дифракционных пиков (список с флажками). +4. Как только будет выбрано достаточное число независимых индексов для решения задачи методом наименьших квадратов, в панели `Optimized cell constants` (Оптимизированные параметры ячейки) справа внизу появятся наиболее вероятные параметры решётки с их погрешностями. +5. Нажмите `Apply to the crystal` (Применить к кристаллу), чтобы передать уточнённые параметры решётки обратно в кристалл в основной программе. + +!!! note "Отметка и выбор кристалла" + Список кристаллов отражает список в главном окне. Чтобы аппроксимация вступила в силу, целевой кристалл должен быть одновременно отмечен флажком и выбран. + +## Список кристаллов + +![Список кристаллов](../assets/cap-ru-auto/FormFitting.groupBox1.png) + +Список кристаллов в верхнем левом углу содержит те же кристаллы, что и главное окно. Кристалл, который вы отметите и выберете здесь, становится целью аппроксимации. Подробности см. в разделе [Параметры кристалла](3-crystal-parameter.md). + +## Список дифракционных пиков + +![Список дифракционных пиков](../assets/cap-ru-auto/FormFitting.groupBox5.png) + +Здесь перечислены дифракционные линии выбранного кристалла. Установка флажка в строке делает эту дифракционную линию целью аппроксимации. Список содержит следующие столбцы. + +| Столбец | Содержимое | +| --- | --- | +| `Check` | Включать ли линию в аппроксимацию | +| `PeakColor` | Цвет отображения | +| `Crystal` | Название кристалла | +| `HKL` | Индексы отражения | +| `Calc X` | Расчётное положение дифракционной линии | +| `Func` | Используемая функция пика | +| `X` | Положение пика, полученное аппроксимацией | +| `X Err` | Погрешность положения пика | +| `FWHM` | Полная ширина на половине высоты | +| `Intensity` | Интенсивность пика | +| `Weight` | Вес в аппроксимации методом наименьших квадратов | +| `R` | Показатель невязки аппроксимации | + +Кнопки под списком служат для экспорта результатов. + +- `Copy to clipborad` (Копировать в буфер обмена): Копирует таблицу в буфер обмена. Её можно вставить прямо в Excel и аналогичные приложения. +- `Save as CSV` (Сохранить как CSV): Сохраняет таблицу в файл `.csv`. `Effective digit` (Знач. цифры) задаёт число десятичных знаков. +- `Clear peaks` (Очистить пики): Очищает результаты аппроксимации. + +## Fitting option (Параметры подгонки) + +![Параметры подгонки](../assets/cap-ru-auto/FormFitting.groupBox3.png) + +Здесь задаются детальные настройки, используемые при аппроксимации профилей пиков. + +### Search Range / Initial FWHM + +![Search Range и Initial FWHM](../assets/cap-ru-auto/FormFitting.groupBox3.groupBox2.png) + +- `Search Range` (Диапазон поиска): Задаёт диапазон, в котором выполняется аппроксимация. То есть областью аппроксимации для данного пика считается интервал ±Search Range вокруг расчётного положения дифракционной линии. +- `Initial FWHM` (Начальная FWHM): Задаёт начальную полную ширину на половине высоты функции профиля. Используется как начальное значение для сходимости метода наименьших квадратов. + +Нажатие `Apply to all` (Применить ко всем) применяет текущие настройки сразу ко всем дифракционным линиям. + +### Peak function (Функция пика) + +Выбирает функцию пика, используемую при аппроксимации. + +| Функция пика | Содержимое | +| --- | --- | +| `Simple Search` (Простой поиск) | Не выполняет аппроксимацию функцией; в качестве положения пика распознаётся наиболее сильная точка в диапазоне ±Search Range вокруг расчётного положения дифракционной линии. | +| `Symmetric Pseudo Voigt` (Симметричный псевдо-Фойгт) | Аппроксимирует симметричной относительно центра функцией псевдо-Фойгта. | +| `Symmetric Pearson VII` (Симметричный Пирсон VII) | Аппроксимирует симметричной относительно центра функцией Пирсона VII. | +| `Split Pseudo Voigt` (Расщеплённый псевдо-Фойгт) | Аппроксимирует асимметричной (расщеплённой) функцией псевдо-Фойгта. | +| `Split Pearson VII` (Расщеплённый Пирсон VII) | Аппроксимирует асимметричной (расщеплённой) функцией Пирсона VII. | + +!!! tip "Рекомендуемая функция" + Если нет особых причин поступать иначе, рекомендуется `Symmetric Pseudo Voigt` (Симметричный псевдо-Фойгт) благодаря её превосходной устойчивости. + +Функция псевдо-Фойгта представляет собой линейную комбинацию функции Гаусса \(G(x)\) и функции Лоренца \(L(x)\) с параметром смешения \(\eta\), задаваемую выражением: + +$$ +\mathrm{pV}(x) = \eta\, L(x) + (1-\eta)\, G(x), \qquad 0 \le \eta \le 1 +$$ + +где \(\eta\) — доля лоренцевой составляющей. Расщеплённая форма описывает асимметричный профиль за счёт того, что такие параметры, как FWHM, задаются независимо слева и справа от положения пика. + +### Pattern Decomposition (Разложение профиля) + +![Разложение профиля](../assets/cap-ru-auto/FormFitting.groupBox3.flowLayoutPanelPatternDecomposition.png) + +Когда диапазоны поиска (Search Range) двух или более выбранных дифракционных линий перекрываются, этот параметр определяет, выполнять ли разложение профиля (одновременную аппроксимацию перекрывающихся пиков). + +- `in each crystal` (для каждого кристалла): Выполняет разложение профиля независимо для каждого кристалла. +- `between crystals` (между кристаллами): Выполняет разложение профиля по всем кристаллам сразу. + +## Optimized cell constants (Оптимизированные параметры ячейки) + +![Панель оптимизированных параметров ячейки](../assets/cap-ru-auto/FormFitting.groupBox4.png) + +Как только выбрано достаточное число независимых индексов для решения задачи методом наименьших квадратов, эта панель отображает наиболее вероятные параметры решётки \(a, b, c, \alpha, \beta, \gamma\) и объём \(V\), каждый со своей погрешностью (`±`). + +!!! note "Об отображении NA" + Когда число степеней свободы недостаточно — то есть когда число степеней свободы равно числу аппроксимированных пиков, либо когда у данного параметра решётки нет степеней свободы, — вместо погрешности отображается `NA`. Выбор достаточного числа независимых отражений позволяет вычислить погрешности. + +- `Apply to the crystal` (Применить к кристаллу): Передаёт уточнённые параметры решётки обратно в выбранный кристалл в основной программе. +- `Copy to Clipboard` (Копировать в буфер обмена): Копирует оптимизированные параметры решётки в буфер обмена. +- `Reset take off angle` (Сбросить угол отбора): Сбрасывает угол отбора (take-off angle). + +## Remove fitted peaks (Удаление подогнанных пиков) + +Эта функция вычитает аппроксимированные пики из профиля и выводит остаточный профиль как новый профиль. Введите имя назначения в поле `New profile name` (Имя нового профиля) и нажмите `Remove fitted peaks` (Удалить подогнанные пики), чтобы выполнить вычитание. Это удобно для проверки фона или разделения перекрывающихся пиков. + +## Связанные инструменты (Send d-values) + +Нажатие `Send d-values to CellFinder && AtomicPositionFinder` (Отправить значения d в CellFinder && AtomicPositionFinder) отправляет значения d, полученные при аппроксимации, в следующие инструменты анализа, которые также можно запустить с панели инструментов. + +### Cell Finder + +![Cell Finder](../assets/cap-ru-auto/FormCellFinder.png) + +`Cell Finder` выполняет поиск элементарной ячейки (параметров решётки), объясняющей набор измеренных положений пиков (список значений d), путём обратного расчёта от этих положений. Используется для индицирования неизвестных образцов. + +### Atomic Position Finder + +![Atomic Position Finder](../assets/cap-ru-auto/FormAtomicPositionFinder.png) + +`Atomic Position Finder` выполняет поиск атомных позиций в кристаллической структуре по таким величинам, как интенсивности наблюдаемых отражений. + +!!! tip "Идентификация неизвестного образца" + Определив параметры решётки с помощью `Cell Finder`, зарегистрируйте этот кристалл в списке кристаллов, после чего можно будет дополнительно уточнить параметры решётки с помощью аппроксимации методом наименьших квадратов в этом инструменте. diff --git a/docs/src/ru/7-sequential-analysis.md b/docs/src/ru/7-sequential-analysis.md new file mode 100644 index 0000000..2224056 --- /dev/null +++ b/docs/src/ru/7-sequential-analysis.md @@ -0,0 +1,121 @@ + +# Последовательный анализ + +![Окно Sequential Analysis](../assets/cap-ru-auto/FormSequentialAnalysis.png) + +`Sequential Analysis` (последовательный анализ) выполняет одну и ту же аппроксимацию пиков последовательно для множества загруженных профилей и собирает результаты по величинам. Он предназначен для серии профилей, полученных при изменении такого условия, как температура, давление или время: он обрабатывает всю серию за один проход и сводит на своей вкладке результаты 2θ, межплоскостного расстояния (d), полуширины (FWHM), интенсивности, параметров ячейки, давления и уравнения Сингха (анализ одноосного напряжения / деформации решётки) для каждой дифракционной линии. + +Используйте кнопку `Sequential Analysis` на панели инструментов главного окна, чтобы открыть и закрыть это окно. + +!!! note "Общее с [аппроксимацией дифракционных пиков](6-fitting-diffraction-peaks.md)" + Последовательный анализ использует те же настройки аппроксимации, что и окно `Fitting diffraction peaks`. Сначала откройте окно `Fitting diffraction peaks`, выберите целевой кристалл и отметьте дифракционные линии (пики), которые нужно аппроксимировать. Если это не подготовлено при нажатии `Выполнить`, появится сообщение с указанием сделать это. + +## Базовый порядок работы + +1. Загрузите всю серию профилей, измеренных при изменяющемся условии (требуется не менее четырёх профилей). +2. Откройте окно [аппроксимации дифракционных пиков](6-fitting-diffraction-peaks.md), выберите целевой кристалл и отметьте дифракционные линии, которые нужно проанализировать. Функция аппроксимации и диапазон поиска, заданные там, используются повторно в последовательном анализе. +3. При необходимости задайте начальный номер, цикл, коэффициент допуска и параметры автосохранения (см. ниже). +4. Нажмите `Выполнить`. Каждый загруженный профиль поочерёдно активируется, выполняется аппроксимация методом наименьших квадратов, и результаты накапливаются на каждой вкладке. +5. Просмотрите каждую вкладку и перенесите данные в электронную таблицу (Excel и т. п.) с помощью `Копировать` или `Сохранить`. + +Ход выполнения и затраченное время отображаются в строке состояния внизу окна в виде `... % completed. Elapsed time: ... sec`. По завершении анализа результаты 2θ, d-spacing, FWHM и интенсивности вместе копируются в буфер обмена. + +!!! tip "Две аппроксимации на профиль" + Для получения устойчивой сходимости аппроксимация методом наименьших квадратов выполняется дважды для каждого профиля, прежде чем результат будет записан. + +## Параметры анализа + +Элементы управления вокруг кнопки `Выполнить` определяют диапазон анализа и обработку выбросов. + +| Параметр | Описание | +| --- | --- | +| `Выполнять анализ с указанного номера (прим.: первый — 0)` | Если отмечено, анализ начинается с номера профиля, заданного в поле справа, а не с первого профиля. Первый профиль имеет номер 0. | +| `Цикл` | При старте с номера также обрабатывать пропущенные более ранние профили (0 … начало − 1) после достижения конца, с переходом по кругу, чтобы была проанализирована вся серия. Доступно только при включённом начальном номере. | +| `Коэффициент допуска (выводить NaN, если изменение объёма превышает это значение при серийном анализе)` | Если отмечено, отбраковывать аппроксимацию (выводить `NaN` для этой строки), когда уточнённый объём ячейки изменяется от начального значения более чем на значение (в %) справа. Это автоматически отбрасывает выбросы, вызванные неудачной аппроксимацией. | + +## Вкладки вывода + +Каждая вкладка представляет собой таблицу для одной выходной величины. Каждая строка соответствует одному профилю (имени профиля), а каждый столбец — выбранной дифракционной линии (индекс hkl, либо `Peak No.` для гибкого кристалла). Таблицы хранятся как текст с разделением табуляцией и преобразуются в значения, разделённые запятыми (CSV), при выполнении `Копировать` или `Сохранить`. + +### 2θ (°) + +![Вкладка 2θ](../assets/cap-ru-auto/FormSequentialAnalysis.tabControl.tabPage2theta.png) + +Подобранное положение пика в 2θ (градусах) для каждого профиля и каждой дифракционной линии. + +### Межплоскостное расстояние (Å) + +![Вкладка d-spacing](../assets/cap-ru-auto/FormSequentialAnalysis.tabControl.tabPageDspacing.png) + +Межплоскостное расстояние d, в Å, вычисленное из каждого положения пика. Оно получается из длины волны и 2θ по формуле \( d = \dfrac{\lambda}{2\sin\theta} \). + +### FWHM (град.) + +![Вкладка FWHM](../assets/cap-ru-auto/FormSequentialAnalysis.tabControl.tabPageFWHM.png) + +Полная ширина на полувысоте (FWHM) каждого пика, в градусах 2θ, позволяющая отслеживать изменение ширины пиков. + +### Интенсивность + +![Вкладка Intensity](../assets/cap-ru-auto/FormSequentialAnalysis.tabControl.tabPageIntensity.png) + +Интегральная интенсивность (площадь) каждого пика, полезная для отслеживания изменений интенсивности, сопровождающих фазовые переходы или изменения текстуры. + +### Параметры ячейки (Å, °) + +![Вкладка Cell constants](../assets/cap-ru-auto/FormSequentialAnalysis.tabControl.tabPageCellConstants.png) + +Уточнённый объём элементарной ячейки `V`, рёбра ячейки `A`, `B`, `C` (Å), осевые углы `Alpha`, `Beta`, `Gamma` (°) и оценка погрешности каждого из них (столбцы `_err`) для каждого профиля. + +### Давление (GPa) + +![Вкладка Pressure](../assets/cap-ru-auto/FormSequentialAnalysis.tabControl.tabPagePressure.png) + +Давление, полученное из параметров ячейки каждого профиля с использованием [уравнения состояния](5-equation-of-states.md). Когда в окне `Equation of State` выбран эталонный материал давления, такой как Gold, Pt, NaCl (B1/B2), MgO, Corundum, Ar, Re, Mo или Pb, появляется по одному столбцу на каждого исследователя (на каждую опубликованную шкалу). Если эталон не выбран, давление вычисляется по уравнению состояния, назначенному целевому кристаллу. + +### Уравнение Сингха + +![Вкладка Singh's equation](../assets/cap-ru-auto/FormSequentialAnalysis.tabControl.tabPageSingh.png) + +Результаты анализа одноосного напряжения / деформации решётки по уравнению Сингха. Конечное число в имени каждого профиля интерпретируется как азимутальный угол \( \psi \) (в градусах), и для каждого отражения зависимость азимута от d аппроксимируется методом наименьших квадратов (Левенберга — Марквардта). Для каждого отражения при этом получаются свободное от напряжений межплоскостное расстояние `d0`, азимут максимальной деформации `Ψmax` и величина, пропорциональная напряжению, `t/6Ghkl` (отношение разностного напряжения \( t \) к модулю сдвига \( G_{hkl} \)). Подобранные кривые также отображаются на графике на вкладке. + +!!! note "Когда применяется уравнение Сингха" + Эта вкладка работает с серией в «режиме анализа напряжений», имена профилей в которой заканчиваются на `...-whole`. Каждое имя профиля должно нести азимутальный угол в качестве конечного токена (например, `...-30`). Для обычной серии эта вкладка не обновляется. + +Азимутально зависимое межплоскостное расстояние, выражаемое уравнением Сингха, приближённо задаётся как + +$$ d(\psi) = d_0 \left[ 1 + \alpha - 3\,\alpha \left( 1 - \frac{\lambda^2}{4 d^2} \right) \cos^2(\psi - \psi_{\max}) \right] $$ + +где \( \alpha \) соответствует `t/6Ghkl`, а \( \psi_{\max} \) — азимут максимальной деформации. + +## Экспорт результатов + +| Действие | Описание | +| --- | --- | +| `Копировать` | Скопировать текущую отображаемую вкладку в буфер обмена как CSV (с разделением запятыми). | +| `Сохранить` | Сохранить текущую отображаемую вкладку как файл CSV (имя файла выбирается в диалоговом окне). | + +### Автосохранение + +Каждая вкладка имеет флажок `Автосохранение`, благодаря которому соответствующая величина автоматически записывается в файл CSV после `Выполнить`. Место назначения показано в поле `Каталог для сохранения` и выбирается кнопкой `Задать`. Имя файла формируется из общей части имён профилей с суффиксом для каждой величины: `_2theta.csv`, `_d.csv`, `_fwhm.csv`, `_intensity.csv`, `_cell.csv`, `_pressure.csv` или `_Singh.csv`. + +!!! tip "Настройка папки назначения" + Если автосохранение отмечено, но папка назначения не задана (не существует), при нажатии `Выполнить` открывается диалог выбора папки. + +## Использование из макроса + +Каждый результат последовательного анализа также доступен из макроса (скрипта Python). Они соответствуют классу `PDI.Sequential` в разделе [Макрос](8-macro.md). + +| Функция макроса | Соответствующая вкладка | +| --- | --- | +| `PDI.Sequential.Open()` / `Close()` | Открыть / закрыть окно | +| `PDI.Sequential.Execute()` | Выполнить последовательный анализ | +| `PDI.Sequential.GetCSV_2theta()` | 2θ | +| `PDI.Sequential.GetCSV_D()` | Межплоскостное расстояние | +| `PDI.Sequential.GetCSV_FWHM()` | FWHM | +| `PDI.Sequential.GetCSV_Intensity()` | Интенсивность | +| `PDI.Sequential.GetCSV_CellConstants()` | Параметры ячейки | +| `PDI.Sequential.GetCSV_Pressure()` | Давление | +| `PDI.Sequential.GetCSV_Singh()` | Уравнение Сингха | + +Каждая функция `GetCSV_...()` возвращает соответствующую вкладку в виде строки CSV. `PDI.Sequential.Directory` получает/задаёт папку назначения, а в сочетании с `PDI.File.SaveText(...)` позволяет записывать результаты в файлы. См. раздел [Макрос](8-macro.md) для подробностей. diff --git a/docs/src/ru/8-macro.md b/docs/src/ru/8-macro.md new file mode 100644 index 0000000..75a1e23 --- /dev/null +++ b/docs/src/ru/8-macro.md @@ -0,0 +1,247 @@ + +# Макрос + +Большинство операций в PDIndexer можно автоматизировать с помощью функции **Макрос**. Макросы — это скрипты Python, написанные на [IronPython](https://ironpython.net/) (реализация Python, работающая на .NET), которые редактируются и выполняются в специальном окне редактора макросов. Используйте их для автоматизации повторяющихся задач, пакетной обработки нескольких файлов и массового экспорта результатов в CSV или файлы изображений. + +![Окно редактора макросов](../assets/cap-ru-auto/FormMacro.png) + +!!! note "Базовые знания Python" + Макросы напрямую принимают стандартный синтаксис Python (циклы `for`, `if`/`else`, списки, функции и т. д.). На этой странице не рассматривается сам язык Python. Специфичные для PDIndexer функции вызываются через объект `PDI`, описанный ниже. + +## Открытие редактора макросов + +В строке меню главного окна выберите **Макрос → Редактор**, чтобы открыть окно редактора макросов (с заголовком `Macro`). + +Макросы, созданные и сохранённые в редакторе, также отображаются по имени в меню **Макрос**, поэтому их можно запускать прямо из меню. Список макросов автоматически сохраняется при выходе из PDIndexer и восстанавливается при следующем запуске. + +## Структура окна редактора + +Окно редактора состоит из следующих частей. + +| Часть | Описание | +| --- | --- | +| Список макросов (слева) | Список имён сохранённых макросов. Щёлкните по элементу, чтобы загрузить этот макрос в редактор справа. | +| Редактор кода (по центру) | Область для ввода скрипта Python. Поддерживает область с номерами строк, автоотступ, автодополнение ввода и всплывающие подсказки для функций. | +| Таблица справочника функций | Таблица всех функций, доступных под `PDI`. Двойной щелчок по ячейке вставляет имя этой функции в код в позиции курсора. | +| Панель отладки (справа) | Отображает имена переменных и их значения в текущей точке при пошаговом выполнении. | +| Строка состояния | Показывает текущую позицию курсора (`Line` / `Col`). | + +### Кнопки управления списком + +Для редактирования списка макросов используйте следующие кнопки. + +| Кнопка | Действие | +| --- | --- | +| `Add` | Добавляет текущий код в список под именем, введённым в поле имени (запрашивает подтверждение перезаписи, если такое имя уже существует). | +| `Replace` | Заменяет выбранный в списке макрос текущим кодом. | +| `Delete` | Удаляет выбранный макрос из списка. | +| `↑` / `↓` | Перемещает выбранный макрос вверх или вниз по списку. | +| `Show samples` | Переключает отображение встроенных примеров макросов (см. ниже). | + +!!! tip "Сохранение и загрузка" + Макросы можно сохранять в отдельные файлы `.mcr` и загружать из них. Перетащите файл `.mcr` в окно редактора, чтобы загрузить его содержимое. Нажатие `Ctrl+S` после редактирования перезаписывает текущий выбранный макрос. + +## Запуск макроса + +Запускайте макрос с помощью кнопок в нижней части редактора кода. + +| Кнопка | Действие | +| --- | --- | +| `Run macro` | Запускает макрос целиком в обычном режиме. | +| `Step by step` | Выполняет макрос по одной строке за раз. Останавливается перед каждой строкой и показывает текущие значения переменных на панели отладки справа. | +| `Next step (F10)` | Переходит к следующей строке при пошаговом выполнении (клавиша `F10` тоже работает). | +| `Stop` | Прерывает выполнение. Прерывание действует только во время выполнения `Step by step`. | + +!!! warning "print() недоступен" + В редакторе макросов нет консоли стандартного вывода, поэтому вывод `print()` не отображается. Чтобы проверить значения переменных, запустите макрос в режиме `Step by step` и наблюдайте за изменением значений на панели отладки. + +### Примеры макросов + +Установив флажок `Show samples`, вы отобразите в списке встроенные примеры макросов (только для чтения). Примеры отображаются на текущем языке интерфейса (английском/японском). Используйте их как справочный материал при написании собственных макросов. Встроенные примеры: + +| Название | Содержание | +| --- | --- | +| 01. Basic loop and if | Основы циклов `for` и `if`/`else` | +| 02. Math functions | Использование модуля `math` (`pi`, `sin`, `sqrt`, `exp`, `log` и т. д.) | +| 03. Drawing view setup | Настройка диапазона отображения с помощью `PDI.Drawing.SetBounds` | +| 04. Load profiles and crystals | `PDI.File.ReadProfiles` / `ReadCrystals` | +| 05. Inspect crystal cell constants | Чтение параметров ячейки, объёма и давления через `PDI.Crystal` | +| 06. Scan crystal list | Перебор всех элементов `PDI.CrystalList` | +| 07. Average multiple profiles | `PDI.ProfileOperator.Average` | +| 08. Fitting workflow | Полная последовательность `PDI.Fitting` | +| 09. Sequential analysis and export | Запуск `PDI.Sequential` и экспорт CSV | +| 10. Save metafile series per profile | Массовое сохранение по одному EMF на профиль | + +!!! note "Модуль math импортируется заранее" + Команда `import math` выполняется автоматически при запуске редактора, поэтому вы можете напрямую использовать модуль `math`, например `math.sqrt(2)`, без явной инструкции `import`. + +--- + +## Справочник функций + +Все специфичные для PDIndexer функции вызываются через классы под корневым объектом `PDI`. `PDI` уже доступен в области видимости макроса, поэтому `import` не требуется. + +Каждая таблица ниже составлена на основе атрибутов `[Help]` в исходном коде. Тот же список приведён в таблице справочника функций внутри окна редактора, а также в [разделе 6 веб-руководства](https://yseto.net/soft/pdi/pdi_06). + +!!! note "Обозначения" + В столбце сигнатуры `(get/set)` обозначает свойство для чтения и записи, а `(get)` — свойство только для чтения. Аргумент с `= значение` является аргументом по умолчанию и может быть опущен. + +### PDI (корень) + +| Член | Сигнатура | Описание | +| --- | --- | --- | +| `Sleep` | `Sleep(int millisec)` | Приостанавливает выполнение макроса на заданное число миллисекунд. | +| `Obj` | `Obj (get/set)` | Получает/задаёт объекты, переданные из другой программы (межпроцессные аргументы). | + +### PDI.File — ввод-вывод файлов + +| Член | Сигнатура | Описание | +| --- | --- | --- | +| `GetDirectoryPath` | `GetDirectoryPath(string filename = "")` | Возвращает путь к каталогу (с завершающим обратным слэшем). Если `filename` опущен, открывается диалог выбора папки. В противном случае возвращается часть пути `filename`, относящаяся к каталогу. | +| `GetFileName` | `GetFileName()` | Открывает диалог выбора файла и возвращает полный путь к выбранному файлу. Возвращает пустую строку, если пользователь отменил выбор. | +| `GetFileNames` | `GetFileNames()` | Открывает диалог выбора нескольких файлов и возвращает полные пути к выбранным файлам. Возвращает пустой массив, если пользователь отменил выбор. | +| `ReadProfiles` | `ReadProfiles(string filename)` | Считывает данные профиля из указанного файла. Если `filename` опущен (или файл не существует), откроется диалог выбора файла. | +| `SaveProfiles` | `SaveProfiles(string filename)` | Сохраняет данные профиля в указанный файл. Если `filename` опущен, откроется диалог сохранения. | +| `ReadCrystals` | `ReadCrystals(string filename)` | Считывает данные кристалла из указанного файла. Если `filename` опущен (или файл не существует), откроется диалог выбора файла. | +| `SaveCrystals` | `SaveCrystals(string filename)` | Сохраняет данные кристалла в указанный файл. Если `filename` опущен, откроется диалог сохранения. | +| `SaveMetafile` | `SaveMetafile(string filename)` | Сохраняет текущую дифрактограмму как Windows Metafile (`.emf`). Если `filename` опущен, откроется диалог сохранения. | +| `SaveText` | `SaveText(string text, string filename)` | Сохраняет заданное текстовое содержимое в файл `.txt`. Если `filename` опущен, откроется диалог сохранения. | + +### PDI.Drawing — область отображения + +| Член | Сигнатура | Описание | +| --- | --- | --- | +| `MaxX` | `MaxX (get/set)` | Получает/задаёт верхний предел оси X (наибольшее значение, которое может принимать ось, а не текущий диапазон отображения). | +| `MinX` | `MinX (get/set)` | Получает/задаёт нижний предел оси X (наименьшее значение, которое может принимать ось, а не текущий диапазон отображения). | +| `MaxY` | `MaxY (get/set)` | Получает/задаёт верхний предел оси Y (наибольшее значение, которое может принимать ось, а не текущий диапазон отображения). | +| `MinY` | `MinY (get/set)` | Получает/задаёт нижний предел оси Y (наименьшее значение, которое может принимать ось, а не текущий диапазон отображения). | +| `EndX` | `EndX (get/set)` | Получает/задаёт правую границу (конец) оси X в текущем диапазоне отображения. | +| `StartX` | `StartX (get/set)` | Получает/задаёт левую границу (начало) оси X в текущем диапазоне отображения. | +| `EndY` | `EndY (get/set)` | Получает/задаёт верхнюю границу (конец) оси Y в текущем диапазоне отображения. | +| `StartY` | `StartY (get/set)` | Получает/задаёт нижнюю границу (начало) оси Y в текущем диапазоне отображения. | +| `SetBounds` | `SetBounds(double startX, double endX, double startY, double endY)` | Задаёт диапазон отображения, указывая четыре границы (StartX, EndX, StartY, EndY). | + +### PDI.Crystal — выбранный кристалл + +Параметры ячейки `CellA`–`CellC` измеряются в \( \mathrm{\AA} \), а `CellAlpha`–`CellGamma` — в градусах (deg). + +| Член | Сигнатура | Описание | +| --- | --- | --- | +| `CellVolume` | `CellVolume (get)` | Получает объём ячейки (\( \mathrm{\AA}^3 \)) выбранного кристалла. Возвращает 0, если кристалл не выбран. | +| `Pressure` | `Pressure(double volume = 0)` | Получает давление (ГПа) выбранного кристалла, вычисленное по его уравнению состояния. Если `volume` равен 0 (значение по умолчанию), используется текущий объём ячейки. | +| `Name` | `Name (get/set)` | Получает/задаёт имя выбранного кристалла. | +| `CellA` | `CellA (get/set)` | Получает/задаёт параметр ячейки a (\( \mathrm{\AA} \)) выбранного кристалла. | +| `CellB` | `CellB (get/set)` | Получает/задаёт параметр ячейки b (\( \mathrm{\AA} \)) выбранного кристалла. | +| `CellC` | `CellC (get/set)` | Получает/задаёт параметр ячейки c (\( \mathrm{\AA} \)) выбранного кристалла. | +| `CellAlpha` | `CellAlpha (get/set)` | Получает/задаёт параметр ячейки alpha (deg) выбранного кристалла. | +| `CellBeta` | `CellBeta (get/set)` | Получает/задаёт параметр ячейки beta (deg) выбранного кристалла. | +| `CellGamma` | `CellGamma (get/set)` | Получает/задаёт параметр ячейки gamma (deg) выбранного кристалла. | + +### PDI.CrystalList — список кристаллов + +| Член | Сигнатура | Описание | +| --- | --- | --- | +| `Open` | `Open()` | Открывает окно «Список кристаллов». | +| `Close` | `Close()` | Закрывает окно «Список кристаллов». | +| `Count` | `Count (get)` | Получает общее число кристаллов в списке. | +| `SelectedName` | `SelectedName (get)` | Получает имя текущего выбранного кристалла. Возвращает пустую строку, если кристалл не выбран. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Получает/задаёт индекс текущего выбранного кристалла. | +| `Select` | `Select(int index)` | Выбирает кристалл с заданным индексом. | +| `Check` | `Check(int index = -1, bool state = true)` | Устанавливает или снимает флажок кристалла с заданным индексом. Если `index` равен -1, применяется к текущему выбранному кристаллу. | +| `Uncheck` | `Uncheck(int index = -1)` | Снимает флажок кристалла с заданным индексом. Если `index` равен -1, флажок будет снят у текущего выбранного кристалла. | +| `GetCellVolume` | `GetCellVolume (get)` | Получает объём ячейки (\( \mathrm{\AA}^3 \)) выбранного кристалла. То же самое, что `PDI.Crystal.CellVolume`; сохранено для обратной совместимости. | + +### PDI.Profile — выбранный профиль + +| Член | Сигнатура | Описание | +| --- | --- | --- | +| `Comment` | `Comment (get/set)` | Получает/задаёт текст комментария текущего выбранного профиля. | +| `Name` | `Name (get/set)` | Получает/задаёт отображаемое имя текущего выбранного профиля. | + +### PDI.ProfileOperator — арифметика профилей + +Каждый профиль задаётся своим индексом в списке. `output` — это имя, присваиваемое результирующему профилю. + +| Член | Сигнатура | Описание | +| --- | --- | --- | +| `Average` | `Average(int[] indices, string output)` | Вычисляет среднее значение профилей, индексы которых перечислены в `indices` (например, `[1,3,5,9]`). `output` — это имя, присваиваемое результирующему профилю. | +| `AddTwoProfiles` | `AddTwoProfiles(int index1, int index2, string output)` | Вычисляет profile1 + profile2. Каждый профиль задаётся своим индексом. `output` — это имя, присваиваемое результирующему профилю. | +| `SubtractTwoProfiles` | `SubtractTwoProfiles(int index1, int index2, string output)` | Вычисляет profile1 − profile2. Каждый профиль задаётся своим индексом. `output` — это имя, присваиваемое результирующему профилю. | +| `MultiplyTwoProfiles` | `MultiplyTwoProfiles(int index1, int index2, string output)` | Вычисляет profile1 × profile2. Каждый профиль задаётся своим индексом. `output` — это имя, присваиваемое результирующему профилю. | +| `DivideTwoProfiles` | `DivideTwoProfiles(int index1, int index2, string output)` | Вычисляет profile1 ÷ profile2. Каждый профиль задаётся своим индексом. `output` — это имя, присваиваемое результирующему профилю. | + +### PDI.ProfileList — список профилей + +| Член | Сигнатура | Описание | +| --- | --- | --- | +| `Open` | `Open()` | Открывает окно «Список профилей». | +| `Close` | `Close()` | Закрывает окно «Список профилей». | +| `DeleteAll` | `DeleteAll()` | Удаляет все профили из списка (без диалога подтверждения). | +| `Delete` | `Delete(int index)` | Удаляет профиль с заданным индексом. | +| `Count` | `Count (get)` | Получает общее число профилей в списке. | +| `SelectedName` | `SelectedName (get)` | Получает имя текущего выбранного профиля. Возвращает пустую строку, если профиль не выбран. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Получает/задаёт индекс текущего выбранного профиля. | +| `Select` | `Select(int index)` | Выбирает профиль с заданным индексом. | +| `Check` | `Check(int index = -1, bool state = true)` | Устанавливает или снимает флажок профиля с заданным индексом. Если `index` равен -1, применяется к текущему выбранному профилю. | +| `Uncheck` | `Uncheck(int index = -1)` | Снимает флажок профиля с заданным индексом. Если `index` равен -1, флажок будет снят у текущего выбранного профиля. | +| `CheckAll` | `CheckAll()` | Устанавливает флажки у всех профилей в списке. | +| `UncheckAll` | `UncheckAll()` | Снимает флажки у всех профилей в списке. | + +### PDI.Fitting — аппроксимация пиков + +Управляет окном [Аппроксимация дифракционных пиков](6-fitting-diffraction-peaks.md). + +| Член | Сигнатура | Описание | +| --- | --- | --- | +| `Open` | `Open()` | Открывает окно «Аппроксимация пиков». | +| `Close` | `Close()` | Закрывает окно «Аппроксимация пиков». | +| `Apply` | `Apply()` | Применяет оптимизированные параметры ячейки к выбранному кристаллу (эквивалентно нажатию кнопки `Confirm` в окне аппроксимации). | +| `Check` | `Check(int index = -1, bool state = true)` | Устанавливает или снимает флажок кристаллографической плоскости с заданным индексом. Если `index` равен -1, применяется к текущей выбранной плоскости. | +| `Uncheck` | `Uncheck(int index = -1)` | Снимает флажок кристаллографической плоскости с заданным индексом. Если `index` равен -1, флажок будет снят у текущей выбранной плоскости. | +| `Select` | `Select(int index)` | Выбирает кристаллографическую плоскость с заданным индексом. | +| `SelectedIndex` | `SelectedIndex (get/set)` | Получает/задаёт индекс текущей выбранной кристаллографической плоскости. | +| `Range` | `Range(double range)` | Задаёт диапазон поиска пика для текущей выбранной кристаллографической плоскости (в тех же единицах, что и ось X). | + +### PDI.Sequential — последовательный анализ + +Управляет окном [Последовательный анализ](7-sequential-analysis.md). Геттеры CSV возвращают результаты последнего выполненного последовательного анализа в виде строки CSV. + +| Член | Сигнатура | Описание | +| --- | --- | --- | +| `Directory` | `Directory (get/set)` | Получает/задаёт полный путь к каталогу, в который сохраняются результаты последовательного анализа. | +| `Open` | `Open()` | Открывает окно «Последовательный анализ». | +| `Close` | `Close()` | Закрывает окно «Последовательный анализ». | +| `Execute` | `Execute()` | Выполняет последовательный анализ для всех отмеченных профилей. | +| `GetCSV_2theta` | `GetCSV_2theta()` | Получает результаты 2θ последнего последовательного анализа в виде строки CSV. | +| `GetCSV_D` | `GetCSV_D()` | Получает результаты межплоскостного расстояния (d) последнего последовательного анализа в виде строки CSV. | +| `GetCSV_FWHM` | `GetCSV_FWHM()` | Получает результаты полной ширины на полувысоте (FWHM) последнего последовательного анализа в виде строки CSV. | +| `GetCSV_Intensity` | `GetCSV_Intensity()` | Получает результаты интенсивности пиков последнего последовательного анализа в виде строки CSV. | +| `GetCSV_CellConstants` | `GetCSV_CellConstants()` | Получает результаты параметров ячейки последнего последовательного анализа в виде строки CSV. | +| `GetCSV_Pressure` | `GetCSV_Pressure()` | Получает результаты давления последнего последовательного анализа в виде строки CSV. | +| `GetCSV_Singh` | `GetCSV_Singh()` | Получает результаты уравнения Сингха последнего последовательного анализа в виде строки CSV. | +| `AutoSave2theta` | `AutoSave2theta (get/set)` | Получает/задаёт, сохраняются ли результаты 2θ автоматически после каждого запуска последовательного анализа. | +| `AutoSaveDspacing` | `AutoSaveDspacing (get/set)` | Получает/задаёт, сохраняются ли результаты межплоскостного расстояния (d) автоматически после каждого запуска последовательного анализа. | +| `AutoSaveFWHM` | `AutoSaveFWHM (get/set)` | Получает/задаёт, сохраняются ли результаты FWHM автоматически после каждого запуска последовательного анализа. | +| `AutoSaveIntensity` | `AutoSaveIntensity (get/set)` | Получает/задаёт, сохраняются ли результаты интенсивности пиков автоматически после каждого запуска последовательного анализа. | +| `AutoSaveCellConstants` | `AutoSaveCellConstants (get/set)` | Получает/задаёт, сохраняются ли результаты параметров ячейки автоматически после каждого запуска последовательного анализа. | +| `AutoSavePressure` | `AutoSavePressure (get/set)` | Получает/задаёт, сохраняются ли результаты давления автоматически после каждого запуска последовательного анализа. | +| `AutoSaveSingh` | `AutoSaveSingh (get/set)` | Получает/задаёт, сохраняются ли результаты уравнения Сингха автоматически после каждого запуска последовательного анализа. | + +## Пример макроса + +В качестве одного из встроенных примеров приведён макрос, который запускает последовательный анализ и сохраняет результаты в CSV. + +```python +# Check all profiles, run sequential analysis, then obtain 2-theta / d-spacing / +# cell-constant / pressure results as CSV strings and save each to a file. +PDI.ProfileList.CheckAll() +PDI.Sequential.Open() +PDI.Sequential.Execute() +dir_path = PDI.File.GetDirectoryPath() +PDI.File.SaveText(PDI.Sequential.GetCSV_2theta(), dir_path + "seq_2theta.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_D(), dir_path + "seq_d.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_CellConstants(), dir_path + "seq_cell.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_Pressure(), dir_path + "seq_pressure.csv") +``` + +Остальные примеры можно просмотреть с помощью кнопки `Show samples` в редакторе. diff --git a/docs/src/ru/appendix/algorithms.md b/docs/src/ru/appendix/algorithms.md new file mode 100644 index 0000000..5cbe72e --- /dev/null +++ b/docs/src/ru/appendix/algorithms.md @@ -0,0 +1,247 @@ + +# Алгоритмы + +Эта страница описывает основные численные алгоритмы, используемые внутри PDIndexer. Это перенесённая и реорганизованная версия пояснительного PDF (`PDIndexerAlgorithm.pdf`), который раньше поставлялся вместе с дистрибутивом. Цель — передать *что минимизируется и как это решается*, а не дать полную математическую строгость. + +Рассматриваются три темы: + +1. [Уточнение параметров решётки](#lattice-refinement) — линейный метод наименьших квадратов +2. [Аппроксимация пиков](#peak-fitting) — нелинейный метод наименьших квадратов по методу Марквардта и профильные функции +3. [Вывод кубического сплайна](#cubic-spline) — кривая фона + +Теорию уравнений состояния (EOS) см. в разделе [Уравнения состояния](../5-equation-of-states.md). + +--- + +## Уточнение параметров решётки {#lattice-refinement} + +### Обобщённый линейный метод наименьших квадратов + +Пусть даны \( n \) наборов наблюдений \( (X^1_1, X^2_1, \dots, X^m_1, Z_1),\ (X^1_2, X^2_2, \dots, X^m_2, Z_2),\ \dots,\ (X^1_n, X^2_n, \dots, X^m_n, Z_n) \). Подгонка линейного уравнения наблюдений + +$$Z = a^1 X^1 + a^2 X^2 + \dots + a^m X^m$$ + +по \( m \) параметрам \( (a^1, a^2, \dots, a^m) \) достигается минимизацией суммы квадратов остатков. В матричной форме + +$$ +\mathbf{a}=\begin{pmatrix}a^1\\ \vdots\\ a^m\end{pmatrix},\quad +X=\begin{pmatrix}X^1_1 & X^2_1 & \cdots & X^m_1\\ X^1_2 & X^2_2 & \cdots & X^m_2\\ \vdots & & & \vdots\\ X^1_n & X^2_n & \cdots & X^m_n\end{pmatrix},\quad +Y=\begin{pmatrix}Y_1\\ \vdots\\ Y_n\end{pmatrix},\quad +W=\begin{pmatrix}W_1 & 0 & \cdots & 0\\ 0 & W_2 & & \\ \vdots & & \ddots & \\ 0 & & & W_n\end{pmatrix} +$$ + +где \( W \) — диагональная матрица весов. Минимизация взвешенной суммы квадратов + +$$\Delta^2 = (X\mathbf{a}-Y)^{\mathsf{T}}\,W\,(X\mathbf{a}-Y)$$ + +путём приравнивания к нулю её производной по \( \mathbf{a} \), + +$$\delta\Delta^2 = 2\,\delta\mathbf{a}^{\mathsf{T}}\left(X^{\mathsf{T}}W X\,\mathbf{a} - X^{\mathsf{T}}W Y\right) = 0,$$ + +даёт решение + +$$\mathbf{a} = (X^{\mathsf{T}}W X)^{-1}\,X^{\mathsf{T}}W Y.$$ + +### Подгонка обратного метрического тензора + +Для уточнения параметров решётки уравнение наблюдений зависит от кристаллической системы, но в наиболее общем (триклинном) случае соотношение между межплоскостным расстоянием \( d \) и индексами \( (h,k,l) \), + +$$\left(\frac{1}{d}\right)^2 = h^2 a^{*2} + k^2 b^{*2} + l^2 c^{*2} + 2kl\,b^*c^*\cos\alpha^* + 2lh\,c^*a^*\cos\beta^* + 2hk\,a^*b^*\cos\gamma^*,$$ + +рассматривается как линейная модель: + +$$ +\mathbf{a}=\begin{pmatrix}a^*a^*\\ b^*b^*\\ c^*c^*\\ 2b^*c^*\cos\alpha^*\\ 2c^*a^*\cos\beta^*\\ 2a^*b^*\cos\gamma^*\end{pmatrix},\quad +X=\begin{pmatrix}h_1h_1 & k_1k_1 & l_1l_1 & k_1l_1 & l_1h_1 & h_1k_1\\ \vdots & & & & & \vdots\\ h_nh_n & k_nk_n & l_nl_n & k_nl_n & l_nh_n & h_nk_n\end{pmatrix},\quad +Y=\begin{pmatrix}(1/d_1)^2\\ \vdots\\ (1/d_n)^2\end{pmatrix} +$$ + +где \( a^*, b^*, \dots \) — обратные параметры решётки. Решение этой системы описанным выше линейным методом наименьших квадратов даёт компоненты обратного метрического тензора, из которых затем получаются параметры решётки. + +### Выбор весов + +Вес зависит от ошибки. Если предположить, что ошибка присутствует только в угле дифракции \( 2\theta \), то отклик \( G = (1/d)^2 = 4\sin^2\theta/\lambda^2 \) на \( \theta \) равен + +$$\frac{\partial G}{\partial\theta} = \frac{4\sin(2\theta)}{\lambda^2},$$ + +поэтому изменение \( \delta\theta \) сдвигает \( (1/d)^2 \) на \( \dfrac{4\sin(2\theta)}{\lambda^2}\delta\theta \). Следовательно, \( 1/\sin^2(2\theta) \) (обратная величина квадрата ошибки) является подходящим весом для \( (1/d)^2 \): + +$$ +W=\begin{pmatrix} +1/\sin^2(2\theta_1) & 0 & \cdots & 0\\ +0 & 1/\sin^2(2\theta_2) & & \\ +\vdots & & \ddots & \\ +0 & & & 1/\sin^2(2\theta_n) +\end{pmatrix}. +$$ + +Здесь \( 1/\sin^2(2\theta) \) представляет лишь *отношение* обратных дисперсий точек, а не их абсолютное значение, однако оптимум всё равно находится верно: в выражении \( (X^{\mathsf{T}}W X)^{-1} X^{\mathsf{T}}W Y \) множитель \( W \) встречается дважды, поэтому абсолютный масштаб сокращается. + +### Ошибки параметров + +Ошибки (дисперсии) \( \mathbf{a} \) получаются из диагонали \( (X^{\mathsf{T}}W X)^{-1} \), однако, поскольку \( W \) была задана лишь с точностью до отношения, абсолютный масштаб нужно определять отдельно. Используя определение дисперсии, + +$$N - P = \sum_{i=1}^{n}\frac{\delta_i^2}{s_i}$$ + +(\( N \): число данных, \( P \): число параметров, \( \delta_i \): остаток \( i \)-го значения, \( s_i \): дисперсия \( i \)-го значения), масштаб дисперсии фиксируется по полученным параметрам как + +$$s = \frac{\sum_{i=1}^{n}(\delta_i^2 w_i)}{N - P},$$ + +а её квадратный корень является ошибкой. Это ошибка обратных параметров решётки; для пересчёта в ошибку параметров решётки требуется дополнительно провести распространение ошибки, что принципиально несложно. + +--- + +## Аппроксимация пиков {#peak-fitting} + +### Метод Марквардта + +PDIndexer выполняет аппроксимацию пиков **методом Марквардта** (Levenberg–Marquardt), нелинейной итерационной схемой, похожей на метод Ньютона. Он сочетает быструю сходимость со стабильностью и находит оптимум с достаточной точностью. + +Пусть аппроксимирующая функция — \( F = F(a_1, a_2, \dots, a_m, X) \), а остаток при начальных параметрах \( \mathbf{a}^0 \) равен + +$$R = \sum_{i=1}^{n}\left[Y_i - F(\mathbf{a}^0, X_i)\right]^2.$$ + +Построим матрицу \( m\times m \) \( \alpha \) и вектор \( \beta \) размерности \( m \) следующим образом. Умножение только диагонали на \( (1+\lambda) \) — это ключевая идея метода Марквардта, где \( \lambda \) управляет стабильностью и скоростью сходимости: + +$$\alpha_{jk} = \sum_{i=1}^{n} w_i\,\frac{\partial F}{\partial a_j}\frac{\partial F}{\partial a_k}\quad(j\neq k),\qquad +\alpha_{jj} = (1+\lambda)\sum_{i=1}^{n} w_i\left(\frac{\partial F}{\partial a_j}\right)^2,$$ + +$$\beta_j = \sum_{i=1}^{n} w_i\left[Y_i - F(\mathbf{a}^0, X_i)\right]\frac{\partial F}{\partial a_j}.$$ + +Параметры обновляются по формуле + +$$\mathbf{a}' = \mathbf{a}^0 + \alpha^{-1}\boldsymbol{\beta}.$$ + +Вычисляем новый остаток \( R' \) и: + +- если \( R' < R \), обновление принимается, а \( \lambda \) уменьшается (в 0,1–0,5 раза); +- если \( R' > R \), обновление отклоняется, а \( \lambda \) увеличивается (в 2–10 раз). + +Повторяем до тех пор, пока изменение \( R \) не станет достаточно малым. При \( \lambda \to 0 \) метод приближается к квадратично сходящемуся методу Гаусса–Ньютона; при большом \( \lambda \) он приближается к методу наискорейшего спуска вдоль градиента остатка \( \nabla R \). Непрерывное переключение между этими двумя режимами с помощью \( \lambda \) обеспечивает стабильную и быструю сходимость. + +### Профильные функции + +PDIndexer предлагает **функцию псевдо-Фойгта** (смесь функций Гаусса и Лоренца), **функцию Пирсона VII** (функцию плотности вероятности), а также их асимметричные расширения **Split Pseudo Voigt** / **Split Pearson VII**. Для скорости и стабильности сходимости по умолчанию используется симметричная функция псевдо-Фойгта. Все функции нормированы на единичную площадь. + +**Symmetric Pseudo Voigt** + +$$f(x,\eta,H_k)=\frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4\left(\dfrac{x}{H_k}\right)^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot 2^{-4\left(\frac{x}{H_k}\right)^2}\right)$$ + +**Split Pseudo Voigt (Toraya 1990, modified)** + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_h-\eta_l)(Z-1)}{(1+e^{A})(\eta_h+Z(1-\eta_h))}}\left(\eta_l\,\frac{1}{1+(1+e^{-A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_l)Z\cdot 2^{-4(1+e^{-A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x<0)$$ + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_l-\eta_h)(Z-1)}{(1+e^{-A})(\eta_h+Z(1-\eta_h))}}\left(\eta_h\,\frac{1}{1+(1+e^{A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_h)Z\cdot 2^{-4(1+e^{A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x>0)$$ + +**Symmetric Pearson VII** + +$$f(x,R,H_k)=\frac{2\sqrt{2^{1/R}-1}\,\Gamma(R)}{\sqrt{\pi}\,\Gamma(R-1/2)\,H_k}\left(1+4(2^{1/R}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R}$$ + +**Split Pearson VII (Toraya 1990, modified)** + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{-A})^2(2^{1/R_l}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_l}\quad(x<0)$$ + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{A})^2(2^{1/R_h}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_h}\quad(x>0)$$ + +Первые две функции симметричны относительно \( x=0 \), тогда как split-формы меняют форму в зависимости от знака \( x \), выражая асимметрию (например, хвост со стороны малых углов). В общем случае функция Пирсона VII обычно даёт лучшую аппроксимацию (меньший остаток), тогда как псевдо-Фойгта сходится более стабильно. + +#### Обозначения + +| Символ | Значение | +| --- | --- | +| \( H_k \) | полная ширина на половине высоты (FWHM) | +| \( \pi \) | число «пи» | +| \( \eta \) (\( \eta_l, \eta_h \)) | доля смешивания функций Лоренца/Гаусса (сторона малых углов / больших углов для split-форм) | +| \( \Gamma \) | гамма-функция | +| \( R \) (\( R_l, R_h \)) | показатель степени Пирсона | +| \( A \) | параметр асимметрии | +| \( Z \) | нормировочная константа (\( \sqrt{\pi\ln 2} \)) | + +### Аппроксимирующая функция с фоном + +На практике профильная функция \( f \) дополняется линейным фоном: + +$$F(\theta,\Theta,B_1,B_2) = I\cdot f(\theta-\Theta) + B_1 + B_2(\theta-\Theta)$$ + +(\( I \): интегральная интенсивность, \( B_1, B_2 \): линейный фон, \( \Theta \): центр пика, \( \theta \): наблюдаемая позиция). В заданном диапазоне параметры варьируются методом Марквардта так, чтобы минимизировать \( R = \sum (Y - F)^2 \). + +Частные производные каждой функции сложны; метод Марквардта использует эти аналитические градиенты. Ниже для справки приведены типичные выражения. + +??? note "Частные производные симметричной функции псевдо-Фойгта" + + Обозначив \( u = \dfrac{\theta-\Theta}{H_k} \), + + $$\frac{\partial F}{\partial I} = \frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4u^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \eta} = \frac{2I}{H_k\pi}\left(\frac{1}{1+4u^2}-\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial H_k} = -\frac{2I}{\pi}\left(\eta\,\frac{H_k^2-4(\theta-\Theta)^2}{\{H_k^2+4(\theta-\Theta)^2\}^2}+(1-\eta)\frac{\sqrt{\pi\ln 2}}{H_k^2}\,e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \theta} = \frac{16(\theta-\Theta)I}{H_k^3\pi}\left(\eta\,\frac{1}{(1+4u^2)^2}+(1-\eta)\ln 2\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)+B_2$$ + + $$\frac{\partial F}{\partial B_1} = 1,\qquad \frac{\partial F}{\partial B_2} = \theta-\Theta$$ + +??? note "Частные производные функции Пирсона VII" + + Простые производные по интенсивности и фону (\( \partial F/\partial I,\ \partial F/\partial B_1,\ \partial F/\partial B_2 \)) опущены. В оригинальном документе показатель степени Пирсона обозначается как \( R \), так и \( m \) (это одна и та же величина). Обозначив \( u = \dfrac{\theta-\Theta}{H_k} \), + + $$\frac{\partial F}{\partial \Theta} = \frac{8mI(\theta-\Theta)}{H_k^2}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial H_k} = \frac{8mI(\theta-\Theta)^2}{H_k^3}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial m} = \left(1+4(2^{1/R}-1)u^2\right)^{-R}\left(\frac{4\cdot 2^{1/R}(\theta-\Theta)^2\ln 2}{m\left(H_k^2+4(2^{1/R}-1)(\theta-\Theta)^2\right)} - \ln\!\left(1+4(2^{1/R}-1)u^2\right)\right)$$ + +--- + +## Вывод кубического сплайна {#cubic-spline} + +PDIndexer использует кривую кубического сплайна для построения фона. Истинную форму фона нельзя решить точно, но программа автоматически определяет области без пиков и соединяет обнаруженные точки сплайном, формируя кривую фона. Сплайн равномерно аппроксимирует данные, включая их производные, и приближение улучшается по мере уплотнения точек данных. + +Пусть даны \( n \) точек \( (X_1,Y_1), (X_2,Y_2), \dots, (X_{n-1},Y_{n-1}), (X_n,Y_n) \); ищем кривую, которая кубична на каждом интервале и гладко соединяется так, что значение, наклон и кривизна совпадают в каждой точке (два крайних интервала \( \{-\infty, X_1\} \) и \( \{X_n, \infty\} \) считаются линейными). + +Пусть функция на интервале \( \{X_{m-1}, X_m\} \) имеет вид + +$$F_m = a_m X^3 + b_m X^2 + c_m X + d_m.$$ + +**Внутренние точки (\( 2 \le m \le n-1 \)).** Непрерывность значения, первой производной и второй производной даёт + +$$F_m(X_m) = a_m X_m^3 + b_m X_m^2 + c_m X_m + d_m = Y_m$$ + +$$F_{m+1}(X_m) = a_{m+1} X_m^3 + b_{m+1} X_m^2 + c_{m+1} X_m + d_{m+1} = Y_m$$ + +$$F_m'(X_m) = 3a_m X_m^2 + 2b_m X_m + c_m = F_{m+1}'(X_m) = 3a_{m+1} X_m^2 + 2b_{m+1} X_m + c_{m+1}$$ + +$$F_m''(X_m) = 6a_m X_m + 2b_m = F_{m+1}''(X_m) = 6a_{m+1} X_m + 2b_{m+1}$$ + +— то есть **\( 4n-8 \) условий**. + +**Начало (\( m=1 \), левый крайний интервал линейный):** + +$$F_1(X_1) = c_1 X_1 + d_1 = Y_1$$ + +$$F_2(X_1) = a_2 X_1^3 + b_2 X_1^2 + c_2 X_1 + d_2 = Y_1$$ + +$$F_1'(X_1) = c_1 = F_2'(X_1) = 3a_2 X_1^2 + 2b_2 X_1 + c_2$$ + +$$F_1''(X_1) = F_2''(X_1) = 6a_2 X_1 + 2b_2 = 0$$ + +— **4 условия**. **Конец (\( m=n \))** аналогично даёт + +$$F_n(X_n) = a_n X_n^3 + b_n X_n^2 + c_n X_n + d_n = Y_n$$ + +$$F_{n+1}(X_n) = c_{n+1} X_n + d_{n+1} = Y_n$$ + +$$F_n'(X_n) = 3a_n X_n^2 + 2b_n X_n + c_n = F_{n+1}'(X_n) = c_{n+1}$$ + +$$F_n''(X_n) = 6a_n X_n + 2b_n = F_{n+1}''(X_n) = 0$$ + +— ещё **4 условия**. + +В сумме \( 4n \) условий определяют \( 4n \) неизвестных, сводя задачу к системе линейных уравнений. Записав её в матричном виде и обратив матрицу, задачу легко решить. + +--- + +## Связанные страницы + +- [6. Аппроксимация дифракционных пиков](../6-fitting-diffraction-peaks.md) — практическое применение +- [Уравнения состояния](../5-equation-of-states.md) — теория EOS, включая уравнения Birch–Murnaghan и Mie–Grüneisen diff --git a/docs/src/ru/appendix/file-formats.md b/docs/src/ru/appendix/file-formats.md new file mode 100644 index 0000000..2c68023 --- /dev/null +++ b/docs/src/ru/appendix/file-formats.md @@ -0,0 +1,110 @@ + +# Форматы файлов + +Файлы, которые читает и записывает PDIndexer, делятся на три группы: **данные профиля**, **списки кристаллов / кристаллические структуры** и **вывод рисования**. Все эти операции ввода-вывода доступны из меню **File** [главного окна](../1-main-window.md). + +На этой странице в виде таблиц перечислены поддерживаемые расширения, направление ввода-вывода и примечания. + +--- + +## Данные профиля + +### Чтение (Read profile(s)) + +**File → Read profile(s)** позволяет загрузить сразу несколько файлов. Помимо собственного формата PDIndexer `pdi` / `pdi2`, поддерживается ряд текстовых и бинарных форматов угол-интенсивность (или энергия-интенсивность), таких как `csv` от WinPIP, `chi` от Fit2D и `ras` от Rigaku. Даже форматы, не перечисленные ниже, обычно удаётся прочитать: любой обычный текстовый файл угол-интенсивность обрабатывается универсальным парсером. + +| Расширение | Происхождение / формат | Примечания | +| --- | --- | --- | +| `pdi` / `pdi2` | Собственный формат PDIndexer | Хранит профиль вместе с сопутствующей информацией (источник излучения, длина волны, время экспозиции и т.д.). `pdi2` — текущая версия. При чтении этих файлов диалог Data Converter не отображается. | +| `csv` | Вывод WinPIP (через запятую: `angle,intensity`) | Импортируется через диалог Data Converter, где задаётся смысл горизонтальной оси, источник излучения и длина волны. | +| `tsv` | С разделителем-табуляцией (`angle` `[TAB]` `intensity`) | Импортируется как обычный текст. | +| `chi` | Вывод Fit2D | Начальные строки заголовка пропускаются; в качестве угла и интенсивности берутся 2-й и 4-й столбцы четырёхколоночных данных. | +| `ras` | Формат Rigaku | Текстовый формат, содержащий также информацию об оборудовании. | +| `nxs` | NeXus / HDF5 (SSD, несколько детекторов) | Может содержать несколько каналов (гистограмм); каждый калибруется по энергии и импортируется отдельно. | +| `npd` | Профиль EDX (SSD) | Из заголовка считываются `EGC0/1/2`, `2Theta`, `Live time` и т.д., номер канала преобразуется в энергию. | +| `xbm` | Бинарный формат EDX (например, SP-8 BL04B2) | Метаданные — имя образца, условия измерения, коэффициенты калибровки EGC — импортируются как комментарий. | +| `rpt` | Формат Genie (SSD) | Из заголовка считываются угол выхода, время экспозиции и EGC. | +| `xy` | Двухколоночный текст, калиброванный pyFAI | Длина волны считывается из заголовка, импортируются угол и интенсивность. | +| `gsa` | Данные GSAS (блок `BANK`) | Импортируются три столбца: угол, интенсивность, погрешность. | +| Прочие | Универсальный текст угол-интенсивность | Разделитель (запятая / пробел / табуляция) определяется автоматически (через диалог Data Converter). | + +!!! note "Загрузка нескольких файлов сразу" + Если выбрать и прочитать несколько файлов, то после подтверждения настроек Data Converter для первого файла появится сообщение с вопросом, использовать ли те же настройки для остальных файлов. Выбор **Yes** обрабатывает оставшиеся файлы без показа диалога, что ускоряет загрузку. + +### Диалог Data Converter + +При чтении любого файла, кроме `pdi` / `pdi2` (`csv`, `chi`, `ras`, `nxs`, `npd`, `xbm`, `rpt`, `xy`, `gsa` и обычного текста), открывается диалог **Конвертер данных**. В нём импортированные числовые столбцы сопоставляются с корректными физическими величинами, используемыми внутри PDIndexer. + +![Диалог Конвертер данных](../../assets/cap-ru-auto/FormDataConverter.png) + +В диалоге задаются следующие параметры. + +| Параметр | Описание | +| --- | --- | +| Horizontal Axis | Физическая величина (2θ, энергия, межплоскостное расстояние (d), волновое число, TOF и т.д.) и единица измерения, представленные первым импортированным столбцом. | +| Источник излучения / длина волны | Рентгеновское излучение / нейтроны / электроны, а также характеристическая линия рентгеновского излучения (Kα и т.д.) или длина волны. Это определяет пересчёт в межплоскостное расстояние (d) и 2θ. | +| Время экспозиции (на шаг) | Время экспозиции на один шаг в секундах. Используется для отображения CPS и нормализации интенсивности. | +| Для данных SSD | Для данных SSD (EDX), таких как `rpt` / `npd` / `xbm` / `nxs`, задаются коэффициенты \(a_0, a_1, a_2\), преобразующие номер канала \(n\) в энергию \(E\). При наличии нескольких детекторов каждый из них можно включать/выключать и настраивать коэффициенты индивидуально. | +| Low energy cutoff | Если отмечено, точки данных ниже указанной энергии исключаются при импорте. | + +Для данных SSD номер канала \(n\) преобразуется в энергию \(E\) (в эВ) по квадратичной калибровочной формуле: + +$$ +E = a_0 + a_1\,n + a_2\,n^2 +$$ + +При чтении обычного текста (формат «прочие») диалог показывает реальное содержимое файла в текстовом поле, что позволяет задавать горизонтальную ось, источник излучения и другие параметры, одновременно просматривая данные. Разделитель (запятая / пробел / табуляция) и число начальных строк заголовка, которые нужно пропустить, определяются автоматически. + +!!! tip "Слежение за буфером обмена / папкой" + Если включить **Option → Watch Clipboard**, PDIndexer автоматически импортирует профили, скопированные из других приложений, например IPAnalyzer. Если включить **Watch File**, PDIndexer автоматически считывает новые файлы `pdi`, создаваемые в выбранной папке. + +### Сохранение и экспорт + +**File → Save profile(s)** сохраняет все загруженные профили в собственном формате PDIndexer `pdi2`. + +**File → Export the selected profile(s)** записывает выбранный профиль в одном из следующих форматов. + +| Расширение / формат | Направление | Примечания | +| --- | --- | --- | +| `pdi2` | Выход | Собственный формат PDIndexer. Сохраняет все профили сразу. | +| `csv` | Выход | С разделителем-запятой (угол, интенсивность). | +| `tsv` | Выход | С разделителем-табуляцией (угол и интенсивность разделены табуляцией). | +| `gsa` (GSAS) | Выход | Формат GSAS для Ритвельдовского анализа. Содержимое можно проверить на экране экспорта ниже. | + +#### Экспорт в формате GSAS + +При выборе формата GSAS появляется экран экспорта, позволяющий просмотреть записываемое содержимое. Строка 1 — имя профиля, строка 2 — заголовок `BANK 1 … CONST … FXYE`, далее следуют три столбца: угол, интенсивность и погрешность. Погрешность берётся из собственных данных о погрешности профиля, если они есть; в противном случае используется \(\sqrt{\text{intensity}}\). + +![Экран экспорта GSAS](../../assets/cap-ru-auto/FormExportGSAS.png) + +!!! note "Масштабирование угла" + Для обычных данных с угловой дисперсией значения угла записываются умноженными на 100 (соглашение `CONST` формата GSAS). Для нейтронных данных TOF значения записываются как есть, без масштабирования. + +--- + +## Списки кристаллов и кристаллические структуры + +Списки кристаллов сохраняются и загружаются в виде файлов XML (расширение `xml`). Отдельные кристаллические структуры можно импортировать из CIF / AMC. Подробности см. в разделе [Параметры кристалла](../3-crystal-parameter.md). + +| Операция (меню File) | Расширение | Направление | Примечания | +| --- | --- | --- | --- | +| Load crystals (as a new list) (Загрузить кристаллы (как новый список)) | `xml` | Вход | Загружает список кристаллов и заменяет текущий список (текущий список отбрасывается). | +| Load crystals (and add to the present list) (Загрузить кристаллы (и добавить к текущему списку)) | `xml` | Вход | Загружает список кристаллов и добавляет его в конец текущего списка. | +| Save crystals (Сохранить кристаллы) | `xml` | Выход | Сохраняет текущий список кристаллов в файл. | +| Import CIF, AMC... (Импорт CIF, AMC...) | `cif` / `amc` | Вход | Добавляет данные структуры в формате CIF или AMC (AMCSD) в текущий список кристаллов. | +| Export the selected crystal to CIF (Экспортировать выбранный кристалл в CIF) | `cif` | Выход | Сохраняет выбранный кристалл как файл структурных данных CIF. | +| Revert crystals to the initial state (Вернуть кристаллы в исходное состояние) | — | — | Восстанавливает список кристаллов до состояния по умолчанию, установленного при инсталляции. | + +--- + +## Вывод рисования (просмотрщик профилей) + +Профиль, отображаемый в данный момент в главном окне, можно скопировать в буфер обмена как изображение или сохранить как векторный метафайл. + +| Операция (меню File) | Формат | Направление | Примечания | +| --- | --- | --- | --- | +| Copy to Clipboard (as Bitmap data) (Копировать в буфер обмена как данные Bitmap) | Растр (Bitmap) | Буфер обмена | Копирует содержимое просмотрщика в буфер обмена как растровое изображение. | +| Copy to Clipboard (as Metafile data) (Копировать в буфер обмена как данные Metafile) | Метафайл (вектор) | Буфер обмена | Копирует содержимое просмотрщика в буфер обмена в векторной форме. | +| Save as Metafile (Сохранить как Metafile) | `emf` (EMF) | Выход | Сохраняет в формате EMF (Enhanced Metafile). Поскольку сохраняется векторная и шрифтовая информация, сохранённый `emf` можно открыть в PowerPoint и Word. | + +Кроме того, команды **Page Setup**, **Print Preview** и **Print** позволяют напрямую распечатать текущий диапазон угла и интенсивности. diff --git a/docs/src/ru/appendix/runtime-and-installation.md b/docs/src/ru/appendix/runtime-and-installation.md new file mode 100644 index 0000000..9fc7aa4 --- /dev/null +++ b/docs/src/ru/appendix/runtime-and-installation.md @@ -0,0 +1,72 @@ + +# Среда выполнения и установка + +На этой странице описано, как установить PDIndexer и какая среда рекомендуется для комфортной работы. + +## Установка + +Скачайте последнюю версию со страницы релизов GitHub. + +- Загрузка: + +Рекомендуемый способ — установщик MSI. Скачайте `PDIndexer-setup.msi` (x64) и дважды щёлкните по нему, чтобы начать установку. На Windows on Arm (например, на ПК со Snapdragon) вместо этого скачайте `PDIndexer-setup_arm64.msi`. + +Если установка MSI заблокирована на управляемом Windows ПК, используйте в качестве альтернативы ZIP-пакет без установки (no-install). Скачайте портативный ZIP (`PDIndexer-v..zip` для x64 или `PDIndexer-v._arm64.zip` для Arm), распакуйте всю папку в место, доступное пользователю для записи, и запустите `PDIndexer.exe` из распакованной папки. Не запускайте `PDIndexer.exe` напрямую из окна просмотра ZIP-архива. + +!!! note "О предупреждении защиты Windows" + При запуске недавно скачанного неподписанного исследовательского программного обеспечения Windows может отображать предупреждение SmartScreen («Windows защитила ваш компьютер»). Если это произойдёт, нажмите **Подробнее**, а затем выберите **Выполнить в любом случае**, чтобы продолжить. + +!!! note "О ZIP-пакете без установки" + ZIP-пакет предназначен как альтернатива для сред, где установка MSI, одобрение администратора или отдельная установка .NET Desktop Runtime затруднены. Это не полностью автономная папка с настройками: PDIndexer по-прежнему сохраняет пользовательские настройки и скопированные данные по умолчанию в папке AppData текущего пользователя, а также может сохранять параметры для каждого пользователя в разделе `HKEY_CURRENT_USER\Software\Crystallography\PDIndexer`. + +## Требования к среде выполнения + +При установке PDIndexer с помощью установщика MSI требуется следующая среда выполнения. + +| Пункт | Требование | +| --- | --- | +| ОС | Windows (64-разрядная, x64 или Arm64) | +| Среда выполнения | `.NET Desktop Runtime 10.0` (именно **Desktop Runtime**, а не обычный **.NET Runtime**; на Windows on Arm — сборка **Arm64**) | + +!!! warning "Выбирайте Desktop Runtime" + На странице загрузки предлагаются два продукта: ".NET Runtime" и ".NET Desktop Runtime". Поскольку PDIndexer — это приложение WinForms, обязательно установите именно **.NET Desktop Runtime**. Один лишь обычный ".NET Runtime" не позволит запустить программу. + +- Загрузить среду выполнения: + +ZIP-пакет без установки является самодостаточным (self-contained) для соответствующей архитектуры (x64 или Arm64) и не требует отдельной установки .NET Desktop Runtime. + +!!! note "О версии, указанной в старой документации" + В устаревшем руководстве (docx) упоминается ".NET Desktop Runtime 6.0 или новее", однако текущая версия PDIndexer требует **.NET 10.0**. Следуйте требованиям последней версии. + +## Рекомендуемая среда + +Некоторые функции PDIndexer требуют значительных вычислительных ресурсов. Для повышения скорости вычисления по возможности выполняются в многопоточном режиме. Для комфортной работы рекомендуется компьютер со следующими высокопроизводительными характеристиками. + +| Пункт | Рекомендуется | +| --- | --- | +| ОС | Windows 11 (Windows 10 или новее, 64-разрядная — также работает) | +| ОЗУ | 16 ГБ или более | +| ЦП | 8 ядер или более (эффективно для многопоточных вычислений) | + +!!! tip "Преимущество многопоточности" + Вычисление дифракционных картин на основе кристаллических структур, последовательный анализ и подобные задачи выполняются быстрее при большем числе ядер ЦП. Чем больше ядер у вашего процессора, тем короче время ожидания вычислений. + +## Обновления (проверка новых версий) + +В меню **Справка** главного окна PDIndexer можно обновить программу до последней версии и просмотреть информацию об авторе. + +| Меню | Функция | +| --- | --- | +| **Справка** ▸ **Проверить обновления** | Проверяет, вышла ли новая версия, и обновляет программу. | +| **Справка** ▸ **О программе** | Отображает информацию о версии и авторе. | + +При выборе **Справка** ▸ **О программе** открывается окно, показанное ниже, в котором можно проверить текущий номер версии и информацию об авторе. + +![Окно сведений о версии PDIndexer](../../assets/cap-ru-auto/FormAboutMe.png) + +!!! tip "Регулярно обновляйтесь" + Исправления ошибок и новые функции добавляются постоянно. Время от времени запускайте **Справка** ▸ **Проверить обновления**, чтобы поддерживать PDIndexer в актуальном состоянии. + +## Лицензия + +PDIndexer распространяется по **лицензии MIT**. Использование, изменение, распространение и коммерческое применение разрешены свободно при условии, что уведомление об авторских правах и текст лицензии включаются в любую редистрибуцию. Программное обеспечение предоставляется без каких-либо гарантий. diff --git a/docs/src/ru/appendix/troubleshooting.md b/docs/src/ru/appendix/troubleshooting.md new file mode 100644 index 0000000..36b1786 --- /dev/null +++ b/docs/src/ru/appendix/troubleshooting.md @@ -0,0 +1,62 @@ + +# Устранение неполадок + +Если при использовании PDIndexer возникла проблема, сначала проверьте пункты ниже. Большинство проблем решается установкой среды выполнения или проверкой настроек. + +## Приложение не запускается + +PDIndexer требует **.NET Desktop Runtime 10.0**. Если эта среда выполнения не установлена, при запуске может появиться ошибка, либо программа завершится, ничего не сделав. + +!!! warning "Решение" + Следуйте инструкциям [Среда выполнения и установка](runtime-and-installation.md), чтобы установить последнюю версию **.NET Desktop Runtime 10.0** (x64), затем перезапустите PDIndexer. + +## Язык интерфейса не переключается + +Вы можете изменить язык интерфейса через меню **Параметры** ▸ **Язык**, выбрав **Английский (требуется перезапуск)** или **Японский (требуется перезапуск)**. Однако смена языка вступает в силу только **после перезапуска**. + +!!! note + То, что вид не меняется сразу после выбора языка, — нормальное поведение. Закройте PDIndexer и запустите его снова. + +## Сброс повреждённых настроек + +Положения окон, настройки цвета и различные параметры сохраняются в реестре. Если настройки повредились и программа работает некорректно, вы можете очистить реестр, чтобы вернуться к исходному состоянию. + +1. В меню отметьте **Параметры** ▸ **Очистить реестр (отметьте и перезапустите)**. +2. Закройте PDIndexer. При выходе все сохранённые настройки будут очищены. +3. Запустите PDIndexer снова — он запустится в исходном (по умолчанию) состоянии. + +!!! warning + Это действие очищает все сохранённые настройки, включая расположение окон и параметры. Отменить его нельзя, пока вы не перезапустите приложение и настройки не будут сброшены. + +## Импорт из буфера обмена от IPAnalyzer / CSManager не работает + +Профили и кристаллы, скопированные в родственных приложениях, таких как [IPAnalyzer](https://github.com/seto77/IPAnalyzer) и [CSManager](https://github.com/seto77/CSManager), могут автоматически импортироваться в PDIndexer через буфер обмена. Если ничего не импортируется, возможно, отключено отслеживание буфера обмена. + +- Убедитесь, что в меню включён пункт **Параметры** ▸ **Следить за буфером обмена**. +- Когда эта функция включена, профили/кристаллы, скопированные из других приложений, считываются автоматически. + +!!! tip + Если вы хотите автоматически считывать вновь созданные файлы `.pdi` в определённой папке, используйте **Параметры** ▸ **Следить за файлом**. + +## Соотношения интенсивностей не рассчитываются + +Для расчёта теоретических интенсивностей дифракции кристаллическая структура должна содержать **атомные позиции (атомные координаты)**. Если атомные позиции не заданы, положения пиков (значения \(d\)) всё же можно рассчитать, но соотношения интенсивностей — нет. + +!!! note "Решение" + На странице [Параметры кристалла](../3-crystal-parameter.md) введите элемент, координаты и заселённость для каждого атома. После ввода атомных позиций соотношения интенсивностей рассчитываются на основе структурного фактора. + +## При аппроксимации параметры решётки выдаются как NA (недоступно) + +При уточнении параметров решётки методом аппроксимации пиков недостаточное количество независимых отражений может привести к тому, что параметры решётки останутся неопределёнными, и результат будет отображён как NA (недоступно). + +- В зависимости от кристаллической системы необходимо предоставить достаточное количество отражений, чтобы определить нужное число независимых параметров решётки (например, только \(a\) для кубической системы, но шесть значений \(a, b, c, \alpha, \beta, \gamma\) для триклинной). +- Если отражения линейно зависимы (смещены в одном направлении), некоторые параметры решётки не могут быть определены. Включайте отражения разной ориентации. + +!!! note "Решение" + См. раздел [Аппроксимация дифракционных пиков](../6-fitting-diffraction-peaks.md) и убедитесь, что в аппроксимацию включено достаточное количество независимых отражений. + +## Проблема всё ещё не решена + +Если приведённые выше шаги не помогли, а также для сообщений о воспроизводимых ошибках и предложений по улучшению, пожалуйста, сообщите о них в трекере issue на GitHub. По возможности приложите шаги воспроизведения, использованный файл и снимок экрана. + +- Трекер issue: diff --git a/docs/src/ru/index.md b/docs/src/ru/index.md new file mode 100644 index 0000000..35e5bf9 --- /dev/null +++ b/docs/src/ru/index.md @@ -0,0 +1,56 @@ + + +# Руководство PDIndexer + +**PDIndexer** — это бесплатное Windows-приложение с лицензией MIT для анализа одномерных порошковых дифракционных картин (лабораторное / синхротронное рентгеновское излучение, нейтронное TOF). Оно отображает измеренные профили, накладывает вычисленные дифракционные линии по кристаллическим структурам, обрабатывает и калибрует профили, аппроксимирует пики для уточнения параметров решётки методом наименьших квадратов и оценивает давление по уравнениям состояния эталонных материалов. + +![Главное окно PDIndexer](../assets/cap-ru-auto/FormMain.png) + +## Поиск по задаче + +| Задача | Начните здесь | Основные следующие шаги | +|------|------------|-----------------| +| Загрузить и отобразить измеренный профиль | [2. Профили дифрактограмм](2-pattern-profiles.md) | [1. Главное окно](1-main-window.md), [Форматы файлов](appendix/file-formats.md) | +| Идентифицировать фазы, накладывая известные кристаллы | [3. Параметры кристалла](3-crystal-parameter.md) | [2. Профили дифрактограмм](2-pattern-profiles.md) | +| Обработать / откалибровать профиль | [4. Параметры профиля](4-profile-parameter.md) | [3. Параметры кристалла](3-crystal-parameter.md) | +| Аппроксимировать пики и уточнить параметры решётки | [6. Аппроксимация дифракционных пиков](6-fitting-diffraction-peaks.md) | [3. Параметры кристалла](3-crystal-parameter.md) | +| Оценить давление по эталонному материалу | [5. Уравнения состояния](5-equation-of-states.md) | [6. Аппроксимация дифракционных пиков](6-fitting-diffraction-peaks.md) | +| Пакетная обработка серии профилей | [7. Последовательный анализ](7-sequential-analysis.md) | [8. Макрос](8-macro.md) | +| Автоматизация задач с помощью скриптов | [8. Макрос](8-macro.md) | [7. Последовательный анализ](7-sequential-analysis.md) | + +## Содержание + +- [0. Обзор](0-overview.md) — что делает PDIndexer и его основные возможности +- [1. Главное окно](1-main-window.md) — компоновка, меню, панель инструментов, списки профилей/кристаллов +- [2. Профили дифрактограмм](2-pattern-profiles.md) — данные профиля, поддерживаемые форматы, загрузка +- [3. Параметры кристалла](3-crystal-parameter.md) — отображение дифракционных линий, информация о кристалле, база данных +- [4. Параметры профиля](4-profile-parameter.md) — обработка профиля, настройки осей, операторы +- [5. Уравнения состояния](5-equation-of-states.md) — давление по УС эталонного материала +- [6. Аппроксимация дифракционных пиков](6-fitting-diffraction-peaks.md) — аппроксимация пиков и уточнение параметров решётки +- [7. Последовательный анализ](7-sequential-analysis.md) — пакетный анализ по серии профилей +- [8. Макрос](8-macro.md) — скрипты IronPython и справочник функций + +### Приложение + +- [Среда выполнения и установка](appendix/runtime-and-installation.md) +- [Форматы файлов](appendix/file-formats.md) +- [Устранение неполадок](appendix/troubleshooting.md) + +## Быстрый старт + +1. Загрузите и установите приложение со страницы [Releases](https://github.com/seto77/PDIndexer/releases/latest), затем запустите *PDIndexer*. +2. Откройте измеренный профиль (перетащите файл или вставьте профиль, скопированный из [IPAnalyzer](https://github.com/seto77/IPAnalyzer)). +3. Добавьте известные кристаллы из встроенной базы данных (или импортируйте файл CIF/AMC), чтобы наложить их дифракционные линии. +4. Аппроксимируйте пики для уточнения параметров решётки или оцените давление по уравнению состояния эталонного материала. + +## Системные требования + +| Параметр | Требование | +|------|-------------| +| ОС | Windows с [.NET Desktop Runtime 10.0](https://dotnet.microsoft.com/download/dotnet/10.0) (**не** .NET Runtime) | +| Рекомендуется | 64-битная Windows 10/11, 16 ГБ памяти или больше, 8-ядерный ЦП или мощнее | + +Подробности см. в разделе [Среда выполнения и установка](appendix/runtime-and-installation.md). + +!!! note + Исходный код, релизы и трекер задач находятся на [GitHub](https://github.com/seto77/PDIndexer). PDIndexer распространяется по [лицензии MIT](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md). diff --git a/docs/src/zh-Hans/0-overview.md b/docs/src/zh-Hans/0-overview.md new file mode 100644 index 0000000..c9375ef --- /dev/null +++ b/docs/src/zh-Hans/0-overview.md @@ -0,0 +1,47 @@ + +# 概述 + +![PDIndexer 主窗口](../assets/cap-zh-Hans-auto/FormMain.png) + +PDIndexer 是一款用于分析一维粉末 X 射线衍射谱图的软件。它可以显示和分析来自粉末 X 射线衍射仪、以德拜-谢乐 (Debye-Scherrer) 透射光学系统测量的同步辐射 X 射线，以及中子飞行时间 (TOF) 测量得到的衍射谱图。 + +它提供了一整套用于粉末衍射分析的工具，包括多个谱图的叠加显示、与已知晶体衍射线的比较、基于标准物质的温度和压力校准、谱图拟合，以及晶格参数的最小二乘法精修。 + +!!! note "关于本手册" + 本页仅为概述。有关各功能的详细操作说明，请参阅相应的专题页面。 + +## 主要功能 + +PDIndexer 提供以下功能。 + +| 功能 | 说明 | +| --- | --- | +| 谱图的显示与比较 | 叠加显示并比较多个衍射谱图。横轴 (\(2\theta\) / \(d\) / \(q\)) 与纵轴的比例尺可灵活切换。 | +| 与已知晶体比较 | 计算已知晶体的衍射线，并叠加在观测谱图上以进行鉴定。详情请参阅 [晶体参数](3-crystal-parameter.md)。 | +| 使用标准物质校准 | 利用 NaCl EOS、Pt EOS 等状态方程 (EOS)，根据标准物质的晶胞体积估算温度和压力。详情请参阅 [状态方程 (EOS)](5-equation-of-states.md)。 | +| 峰拟合 | 拟合衍射峰的位置、半高全宽 (FWHM) 和强度。详情请参阅 [衍射峰拟合](6-fitting-diffraction-peaks.md)。 | +| 晶格参数精修 | 通过最小二乘法从峰位置精修晶格常数。**晶胞查找器** 也可以从峰位置搜索晶格常数。 | +| 连续分析 | 使用 **连续分析** 功能批量处理一系列文件。详情请参阅 [连续分析](7-sequential-analysis.md)。 | +| 导入/导出 | 支持从 CIF 和 AMC 文件导入晶体结构，并导出为 CSV、TSV 和 GSAS (Rietveld) 格式。 | +| 自动读取 | 监视剪贴板或文件夹，自动读取从其他应用程序 (如 IPAnalyzer) 复制的谱图/晶体，或新创建的文件。 | + +!!! tip "支持的数据" + 可处理来自粉末 X 射线衍射仪、同步辐射 X 射线 (德拜-谢乐透射光学系统) 和中子飞行时间 (TOF) 测量等多种谱图。 + +## 许可证 + +本软件依据 **MIT 许可证** ([LICENSE.md](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md)) 发布。只要接受以下条件，任何人均可免费自由使用本软件。 + +- 您可以自由复制、分发、修改、重新分发修改后的版本、用于商业用途、有偿销售，或以任何其他方式使用本软件。 +- 重新分发时，请在源代码中或随源代码附带的单独许可证文件中，附上本软件的版权声明和本许可证的全文。 +- 本软件不附带任何形式的保证。因使用本软件而产生的任何问题，作者概不负责。 + +## 反馈 + +如有意见和需求，请通过 GitHub 的 [Issues](https://github.com/seto77/PDIndexer/issues) 告知我们。源代码发布于 [github.com/seto77/PDIndexer](https://github.com/seto77/PDIndexer)。 + +## 安装与系统要求 + +PDIndexer 需要能够运行 **.NET Desktop Runtime 6.0 或更高版本** 的 Windows 操作系统。部分功能需要较大的计算资源，为提高速度，本软件使用了多线程和 GPU 加速。为获得流畅的使用体验，建议使用配备 16 GB 以上内存、8 核或更高性能 CPU 的 64 位 Windows 10/11 系统。 + +有关详细的安装步骤和系统要求，请参阅 [运行环境与安装](appendix/runtime-and-installation.md)。 diff --git a/docs/src/zh-Hans/1-main-window.md b/docs/src/zh-Hans/1-main-window.md new file mode 100644 index 0000000..25dc0f8 --- /dev/null +++ b/docs/src/zh-Hans/1-main-window.md @@ -0,0 +1,150 @@ + +# 主窗口 + +启动软件后，会出现如下所示的画面。主窗口由中央的**谱图绘制区域**、上方的**菜单栏**与**工具栏（功能列表）**、上方的选项卡菜单（`横轴`／`外观 & 单/多谱图`）、右上方的**谱图列表**，以及右下方的**晶体列表**组成。 + +![PDIndexer 主窗口整体](../assets/cap-zh-Hans-auto/FormMain.png) + +## 谱图绘制区域 + +该区域占据窗口的大部分，用于显示在谱图列表中被勾选的谱图。当在晶体列表中选中某个晶体时，还会在衍射峰的位置绘制衍射线。 + +### 鼠标操作 + +| 操作 | 动作 | +| --- | --- | +| 左键拖动 | 移动衍射线（改变晶体的晶格常数） | +| 右键拖动 | 放大 | +| 右键单击 | 缩小 | +| 中键拖动 | 平移视图 | + +横轴与纵轴的绘制范围，可通过在绘制区域上方的数值框（`2θ:`、`d:`、`Int.:`、`q:` 等，标签会根据所选横轴模式而变化）中直接输入数值来更改。 + +!!! tip + 横轴的显示模式（角度、能量、晶面间距(d值)等）可在 [`横轴` 选项卡](#horizontal-axis-tab) 中切换。这只是显示上的设置，不会修改谱图本身的横轴数据。 + +## 工具栏（功能列表） + +工具栏上的每个按钮都用于开关对应的分析窗口。 + +| 按钮 | 功能 | 参见 | +| --- | --- | --- | +| `晶体参数 (C)` | 开关晶体参数窗口。 | [晶体参数](3-crystal-parameter.md) | +| `谱图参数 (P)` | 开关谱图参数窗口。 | [谱图参数](4-profile-parameter.md) | +| `状态方程 (E)` | 开关状态方程窗口，根据标准物质的晶胞体积估算压力。 | [状态方程](5-equation-of-states.md) | +| `衍射峰拟合 (F)` | 开关峰拟合窗口，用于拟合衍射峰（位置、半高宽、强度）。 | [衍射峰拟合](6-fitting-diffraction-peaks.md) | +| `晶胞查找器` | 开关晶胞查找器窗口，根据峰位置搜索晶格常数。 | — | +| `连续分析` | 开关连续分析窗口，对一系列文件进行批处理。 | [连续分析](7-sequential-analysis.md) | +| `原子位置查找器` | 开关原子位置查找器窗口，根据衍射强度搜索原子位置。 | — | +| `LPO 分析` | 开关 LPO（晶格优选取向）分析窗口。 | — | + +!!! note + 主要窗口也可以用键盘快捷键开关：`Ctrl+Shift+C`（晶体参数）、`Ctrl+Shift+E`（状态方程）、`Ctrl+Shift+F`（拟合参数）、`Ctrl+Shift+D`（切换峰模式）。 + +## 菜单栏 + +### 文件 + +| 项目 | 说明 | +| --- | --- | +| `读入谱线` | 读入谱图数据。除本软件自带的 `pdi`／`pdi2` 格式外，还可读入 WinPIP 输出的 `csv`、Fit2D 输出的 `chi` 等。大多数以角度－强度文本形式保存的文件也都可以读入。 | +| `保存谱线` | 将已载入的全部谱图以本软件的 `pdi2` 格式保存。 | +| `导出所选谱线` | 将所选的谱图导出为逗号分隔（CSV）、制表符分隔（TSV）或 GSAS（Rietveld）数据文件。 | +| `载入晶体（作为新列表）` | 载入晶体列表文件（扩展名 `xml`）。当前的晶体列表将被丢弃。 | +| `载入晶体（并添加到当前列表）` | 载入晶体列表文件（扩展名 `xml`），并追加到当前晶体列表的末尾。 | +| `保存晶体` | 将当前的晶体列表保存到文件（扩展名 `xml`）。 | +| `导入 CIF、AMC...` | 导入 `cif` 或 `amc` 格式的结构数据文件，并添加到当前晶体列表。 | +| `将所选晶体导出为 CIF` | 将所选晶体保存为 `cif` 格式的结构数据文件。 | +| `将晶体恢复到初始状态` | 将晶体列表恢复到初始（默认）状态。 | +| `页面设置` | 打开打印用的页面设置对话框。 | +| `打印预览` | 显示谱图查看器的打印预览。 | +| `打印` | 打印。打印范围为当前的角度与强度范围。 | +| `复制到剪贴板` | 将当前绘制的谱图以位图数据或图元文件（矢量）数据形式复制到剪贴板。 | +| `保存为图元文件` | 将当前绘制的谱图以图元文件格式保存。支持 EMF（增强型图元文件）格式，保存的 `*.emf` 文件可在 PowerPoint 和 Word 中打开。 | +| `关闭` | 关闭 PDIndexer。 | + +### 选项 + +| 项目 | 说明 | +| --- | --- | +| `工具提示` | 勾选后，在主窗口显示工具提示。 | +| `监视剪贴板` | 监视剪贴板，自动导入从其他应用程序（例如 IPAnalyzer）复制而来的谱图／晶体数据。 | +| `监视文件` | 监视指定的文件夹，自动读入新建的 `.pdi` 谱图文件。可通过选择对话框或直接输入路径来指定要监视的文件夹。 | +| `清除注册表（勾选并重启）` | 勾选后，退出时会清除注册表中保存的全部设置（需重启以生效）。 | +| `关闭时保存晶体列表` | 勾选后，退出时自动保存晶体列表，并在下次启动时重新载入。 | + +### 宏 + +`编辑器` 用于打开宏编辑器窗口。有关 PDIndexer 宏功能的详情，请参见[宏](8-macro.md)。 + +### 帮助 + +| 项目 | 说明 | +| --- | --- | +| `关于 PDIndexer` | 显示版权、版本及作者信息，以及版本更新历史。 | +| `检查更新` | 在线检查是否有新版本，如有则可下载／安装。 | +| `提示` | 显示使用提示（已弃用）。 | +| `帮助 (web)` | 显示本手册。 | + +### 语言 + +切换界面语言。目前支持英语（`English (need restart)`）和日语（`Japanese (need restart)`）。切换后需要重启。 + +## 横轴 选项卡 {#horizontal-axis-tab} + +`横轴` 选项卡用于设置轴的显示模式。此处的设置仅为显示用途，与实际的横轴数据无关（实际的横轴信息可在[谱图参数](4-profile-parameter.md)中更改）。因此，即使使用了不同的 X 射线源，也可以对齐横轴以便比较。例如，即使载入的谱图是用 Cu Kα 线采集的，也可以将其显示为如同以 Mo Kα 线的波长采集一样。 + +| 项目 | 说明 | +| --- | --- | +| `读取谱图后调整横轴` | 勾选后，会自动将横轴设置对齐为新载入谱图的设置。 | +| 2θ (degree) | 将横轴设置为角度。选择 `X-ray` 单选按钮时为 X 射线的散射角；从下拉列表中选择特征 X 射线源或 `Custom` 并指定波长。选择 `Electron` 单选按钮时为电子的散射角；指定加速电压后将计算经相对论修正的波长。 | +| Energy (eV) | 将横轴设置为能量（单位 eV）。这对应于使用 EDX 探测器的 X 射线衍射实验。请适当设置 EDX 的取出角。 | +| d-spacing (Å) | 将横轴设置为晶面间距(d值)。 | +| q | 将横轴设置为散射矢量大小 \( q \)。 | + +散射角与晶面间距(d值)之间的关系由布拉格方程给出，其中 \( \lambda \) 为波长： + +$$ 2 d \sin\theta = n \lambda $$ + +## 外观 & 单/多谱图 选项卡 + +`外观 & 单/多谱图` 选项卡用于设置绘图外观以及单个／多个谱图的显示方式。 + +### 刻度与颜色设置 + +| 项目 | 说明 | +| --- | --- | +| `刻度线` | 选择是否显示刻度（网格）线。 | +| `误差棒` | 当数据包含误差信息时显示误差棒。 | +| `颜色` | 设置显示颜色，如 `背景色`、`刻度线` 和 `刻度文字`。 | + +### 单／多谱图设置 + +被勾选的模式即为当前模式。 + +| 项目 | 说明 | +| --- | --- | +| `单谱图` | 单谱图模式。载入谱图时，或通过剪贴板从 IPAnalyzer 发送谱图时，旧谱图会被删除，绘制新谱图。 | +| `多谱图` | 多谱图模式。新载入的谱图会叠加在已有谱图之上。 | +| `各谱图间的强度增量` | 设置叠加多组数据时各数据之间的强度偏移量。这仅用于保持显示清晰，不会修改实际数据。 | +| `自动更改颜色` | 勾选后，自动改变各谱图的绘制颜色。 | + +### 纵轴 + +指定纵轴（强度）以原始计数（`原始计数`）还是每步计数（`每步计数 (CPS)`）显示。此外还可指定纵轴以线性（`线性`）还是对数（`对数`）刻度显示。 + +## 谱图列表 + +显示并选择已载入的谱图。在 `单谱图` 模式下该列表不可用。 + +在多谱图模式下，已载入的谱图会以列表形式显示，只有被勾选的谱图才会绘制在中央绘制区域中。更详细的谱图设置可通过勾选列表框下方的 `谱图参数` 复选框来进行（参见[谱图参数](4-profile-parameter.md)）。 + +## 晶体列表 + +显示并配置晶体列表。勾选某一条目后，会在衍射峰的位置绘制衍射线。默认预先注册了约 80 种晶体。 + +!!! note "特殊行" + - 第一行（第 0 行）为 **Flexible Crystal**（青色背景），用于绘制任意衍射线。 + - 上方数行（粉色背景，例如 `NaCl EOS` 和 `Pt EOS`）为状态方程（EOS）计算保留的标准物质。 + +更详细的晶体设置可通过勾选列表框下方的 `晶体参数 (C)` 复选框来进行（参见[晶体参数](3-crystal-parameter.md)）。`全选/取消全选` 可一次性勾选或取消勾选整个晶体列表。 diff --git a/docs/src/zh-Hans/2-pattern-profiles.md b/docs/src/zh-Hans/2-pattern-profiles.md new file mode 100644 index 0000000..39fe2f0 --- /dev/null +++ b/docs/src/zh-Hans/2-pattern-profiles.md @@ -0,0 +1,95 @@ + +# 衍射谱图数据 + +本页介绍 PDIndexer 处理的“谱图数据”本身（测量数据集），以及如何加载、显示和导出它。加载后的处理——平滑、背景扣除等——在 [谱图参数](4-profile-parameter.md) 窗口中进行。支持的文件扩展名完整列表请参见 [文件格式](appendix/file-formats.md)。 + +![PDIndexer 主窗口，中央显示谱图，左侧显示谱图列表和晶体列表。](../assets/cap-zh-Hans-auto/FormMain.png) + +## 谱图是什么 + +谱图是粉末衍射测量得到的一维“横轴 vs 强度”数据集。横轴根据测量方式以下列方式之一表示： + +- 角度色散型衍射（普通 X 射线衍射）中为 \( 2\theta \)（衍射角） +- 能量色散型测量（白色 X 射线、SSD 检测）中为能量 +- 中子飞行时间（TOF）法中为飞行时间 +- 无论哪种情况，内部都可以转换为晶面间距 \( d \) 或散射矢量 \( q \) 处理 + +纵轴为衍射强度，可以显示为原始计数（`Raw Counts`）或每步计数（`Count per Step (CPS)`），并以线性或对数比例呈现（参见 [主窗口](1-main-window.md) 页面中的 `Vertical Axis`）。 + +## 支持的输入格式 + +`File ▸ Read profile(s)` 可加载 PDIndexer 自身格式，以及其他程序的输出和通用文本格式。 + +| 扩展名 | 内容 | +| --- | --- | +| `pdi` / `pdi2` | PDIndexer 本身的谱图格式（包含轴设置和处理信息） | +| `csv` | WinPIP 输出（逗号分隔） | +| `chi` | Fit2D 输出 | +| `tsv` | 制表符分隔文本 | +| `ras` | 理学（Rigaku，RAS）格式 | +| `nxs` | NeXus 格式 | +| `npd` / `xbm` / `rpt`（`rpf`） | SSD（半导体检测器）原始数据 | +| 其他文本 | 任何两列“角度（或 d 值）－强度”文本一般都可读取 | + +!!! note "读取通用文本" + 以角度－强度文本形式保存的文件，即使不属于上述标准格式，通常也能读取。若无法判断横轴类型或波长／能量，请在下述 `Data Converter` 对话框中指定。 + +各格式的详细规格汇总在 [文件格式](appendix/file-formats.md) 中。 + +## 加载方法 + +谱图可通过多种方式加载。 + +- **菜单** — `File ▸ Read profile(s)`。可一次选择多个文件。 +- **拖放** — 从资源管理器将文件拖放到主窗口。 +- **监视剪贴板** — 启用 `Option ▸ Watch Clipboard` 后，会自动导入从其他应用（例如 IPAnalyzer 或 CSManager）复制的谱图／晶体。 +- **监视文件** — 启用 `Option ▸ Watch File` 并通过 `Set Directory to the watch` 指定文件夹后，该文件夹中新创建的 `pdi` 谱图文件会被自动读取。这对连续测量时的实时显示很方便。 + +!!! tip "自动对齐横轴" + 勾选 `After reading profile, change horizontal axis` 后，读取完成后横轴显示会立即切换为与新加载谱图一致。 + +## 单谱图模式与多谱图模式 + +使用主窗口右侧的 `Single/Multi Profile` 切换显示模式。 + +- **`Single Profile`** — 加载新谱图会替换之前的数据，同一时刻只显示一条谱图。 +- **`Multi Profiles`** — 加载的谱图会叠加显示。使用 `Increasing intensity by a profile` 可将各谱图的强度略微错开，便于区分多条曲线。启用 `Change automatically color` 会自动为每条谱图分配绘制颜色。 + +## 谱图列表 + +主窗口左侧的 `Profile` 列表显示所有已加载的谱图。 + +- 只有勾选的谱图才会在中央查看区绘制。使用 `Check/Uncheck all` 可一次性切换全部勾选状态。 +- 点击 `Color` 列可更改各谱图的绘制颜色。 +- 调整列表中条目的顺序可调整叠加绘制的先后次序。 +- 该列表在单谱图模式下不可用，在多谱图模式下会显示多条谱图。 + +更详细的谱图设置（名称、线型、平滑、背景扣除、轴校正、谱图运算等）在 [谱图参数](4-profile-parameter.md) 窗口中进行，勾选列表下方的 `Profile Parameter` 复选框即可打开。 + +## Data Converter 对话框 + +当加载的通用文本文件无法判断横轴类型，或加载 SSD（能量色散型）原始数据时，会打开 `Data Converter` 对话框，供你指定所读取数据的横轴及相关参数。 + +![Data Converter 对话框，含横轴设置、曝光时间和 EDX 选项。](../assets/cap-zh-Hans-auto/FormDataConverter.png) + +该对话框可设置以下项目。 + +| 项目 | 内容 | +| --- | --- | +| 横轴设置 | 指定数据的横轴类型（X 射线波长／能量、2θ、中子 TOF 长度／角度等）及相应的线源参数。 | +| `Exposure time (per step)` | 每个数据步的曝光（测量）时间，单位为秒。用于 CPS 换算；小于等于 0 的值按 1 处理。 | +| `Deconvolution` | Kα2 的去除已移至 [谱图参数](4-profile-parameter.md) 窗口。如需去除，请将 X 射线源选为 Kα1。 | +| `For SSD data` 下的 `Low energy cutoff` | 舍弃 EDX 谱中低于右侧阈值（eV）的低能量部分。 | + +当横轴类型为能量色散型（白色 X 射线、EDX）时，输入能量校准系数 `E = a₀ + a₁ n + a₂ n²`（E：能量，单位 eV；n：通道编号），即可将通道编号转换为能量。点击 `OK` 应用设置并转换数据，或点击 `Cancel` 中止导入。 + +## 导出谱图 + +- **`File ▸ Save profile(s)`** — 将所有已加载的谱图保存为 PDIndexer 本身的 `pdi2` 格式。轴设置和处理信息会被保留。 +- **`File ▸ Export the selected profile(s)`** — 将所选谱图以下列格式之一导出： + - `as CSV (comma separated values) file` — 逗号分隔（角度、强度） + - `as TSV (tab separated values) file` — 制表符分隔 + - `as GSAS file` — GSAS（Rietveld 精修）数据格式 + +!!! note "保存图形" + 若要保存绘制的图形而非谱图数据本身，请使用 `File ▸ Copy to Clipboard` 或 `File ▸ Save as Metafile`（EMF）。EMF 是矢量格式，可导入 PowerPoint 和 Word。 diff --git a/docs/src/zh-Hans/3-crystal-parameter.md b/docs/src/zh-Hans/3-crystal-parameter.md new file mode 100644 index 0000000..53c2799 --- /dev/null +++ b/docs/src/zh-Hans/3-crystal-parameter.md @@ -0,0 +1,223 @@ + +# 晶体参数 + +点击主窗口工具栏上的 `Crystal Parameter` 图标，会打开如下所示的子窗口。在这里可以设置要显示哪些晶体的衍射峰，以及这些峰的显示方式。窗口下部内置了用于搜索和导入结构的晶体数据库。 + +![晶体参数窗口](../assets/cap-zh-Hans-auto/FormCrystal.png) + +该窗口主要分为四个区域。 + +| 区域 | 用途 | +| --- | --- | +| `Diffraction Peak Option` | 衍射线的显示方式 | +| `Crystal List` | 与主窗口共享的晶体检查列表 | +| `Crystal Information` | 所选晶体的详细参数（分标签页） | +| `Crystal database` | 基于 AMCSD 的搜索与导入 | + +--- + +## Diffraction Peak Option + +配置衍射线的显示方式。 + +### Show peaks over profiles + +选择是否将衍射线叠加显示在谱图数据之上。 + +### Calculate intensity ratio {#calculate-intensity-ratio} + +选择是否根据结构数据计算衍射强度（的比值）。 + +!!! note + 如果尚未输入原子位置，无论该复选框的状态如何，都不会计算强度。有关输入原子数据的方法，请参阅 [原子信息标签页](#atom-info-tab)。 + +### Scalable intensity + +选择是否可以在不改变相对强度比的情况下，对所有衍射线整体进行缩放。 + +### Show peaks under profile + +选择是否在谱图下方绘制衍射峰。 + +#### Peak height + +设置谱图下方所绘制峰的高度，单位为像素（`pixel`）。 + +### Combine adjacent peaks + +选择是否合并那些虽然在晶体学上不等价，但 2θ 值几乎相同或完全相同的峰的强度。 + +例如，在立方晶系中，(333) 面和 (115) 面虽然不等价，但晶面间距(d值)完全相同，因此在观测中会重叠。勾选此选项后，可以显示它们合并后的强度。 + +| 项目 | 说明 | +| --- | --- | +| `Angle threshold` | 用角度（`°`）指定峰需要接近到何种程度才会被合并。 | +| `Energy threshold` | 对于能量色散数据，用能量（`eV`）指定合并范围。 | + +!!! tip + 旧版手册中以埃（Å）表示该阈值，但当前版本会根据横轴类型，以角度（`°`）或能量（`eV`）指定。 + +### Hide peaks below + +选择是否去除相对最强反射过弱的峰。截止值以相对最强线的比率（`rel.%`）给出。 + +### Show peak indices + +选择要为哪些晶体标注衍射线指数（米勒指数）。 + +| 选项 | 对象 | +| --- | --- | +| `all checked crystals` | 所有已勾选的晶体 | +| `only selected crystal` | 仅列表中当前选中的晶体 | + +--- + +## Crystal List + +![晶体列表](../assets/cap-zh-Hans-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.png) + +此处显示的信息与主窗口的谱图检查列表相同。已勾选的晶体，其衍射线会在主窗口中绘制。每一行显示一个复选框（`Check`）、绘制颜色（`PeakColor`）以及晶体名称（`Crystal`）。 + +### Up/Down arrow buttons (↑ / ↓) + +更改晶体的排列顺序。 + +!!! note + 第 1 至第 6 行为状态方程（EOS）保留，无法重新排序。详见 [Equation of state](5-equation-of-states.md)。 + +### Add + +将右侧晶体信息区域（后述）中设置的晶体，作为新条目添加到列表中。 + +### Replace + +用右侧晶体信息区域中设置的晶体，替换当前选中的晶体。 + +### Delete + +从列表中删除当前选中的晶体。 + +### Delete all + +从列表中删除全部晶体。 + +--- + +## Crystal Information {#crystal-information} + +![晶体信息控件](../assets/cap-zh-Hans-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageBasicInfo.png) + +在多个标签页中编辑并显示所选晶体的详细信息。主要标签页如下： + +| 标签页 | 内容 | +| --- | --- | +| `基本信息` | 晶格常数、晶系、空间群等基本信息 | +| `原子信息` | 原子种类、占有率、坐标及温度因子 | +| `Ref.` | 出处论文、作者等参考文献信息 | +| `EOS` | 用于压缩和热膨胀的状态方程设置 | + +### 基本信息标签页 + +设置晶格常数（a, b, c, α, β, γ）、晶系、空间群等基本信息。选择空间群后，可编辑的晶格常数以及原子坐标的自由度会自动受到约束。 + +!!! tip + 在晶格常数输入框上单击鼠标右键，会显示一个菜单，可将晶格常数恢复为应用程序启动时（或从数据库导入时）的数值。当通过精修更改数值后想要恢复到原始参考值时，这个功能很方便。 + +### 原子信息标签页 {#atom-info-tab} + +![原子信息标签页](../assets/cap-zh-Hans-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageAtom.png) + +设置每个原子的元素种类、占有率、分数坐标以及各向同性/各向异性温度因子。在此处输入原子位置后，即可通过 [Calculate intensity ratio](#calculate-intensity-ratio) 计算衍射强度。 + +### Ref. tab + +![Ref. 标签页](../assets/cap-zh-Hans-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageReference.png) + +保存作为晶体结构出处的论文标题、期刊名称、作者等参考文献信息。从晶体数据库导入的结构会自动填入这些信息。 + +### EOS tab + +![EOS 标签页](../assets/cap-zh-Hans-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageEOS.png) + +设置每种晶体各自的状态方程（EOS），用于控制晶格常数随压力和温度的变化。主要输入项如下： + +| 字段 | 说明 | +| --- | --- | +| `Use EOS` | 为该晶体启用 EOS 压力计算。 | +| `T0` / `Temperature` | 参考温度 / 实测温度。 | +| `V0` | 参考晶胞体积。 | +| `K0`, `K'0` | 等温体积模量及其压力导数。 | +| 等温式 | `BM3`（三阶 Birch-Murnaghan，默认）/ `BM4` / `Vinet` / `AP2` / `Keane`。 | +| 热压力 | `Mie-Grüneisen`（默认；参数 \( \gamma_0, \theta_0, q \)）/ `T-dependence K0&V0`。 | + +有关公式及符号定义，请参阅 [Equation of state](5-equation-of-states.md)。 + +--- + +## Crystal database + +![晶体数据库](../assets/cap-zh-Hans-auto/FormCrystal.splitContainer1.groupBox4.crystalDatabaseControl.png) + +提供超过 20,000 个晶体结构的搜索与导入功能。该数据库基于 American Mineralogist Crystal Structure Database（AMCSD）。 + +!!! warning "Citation" + 使用此晶体数据时，请仔细阅读 ，并务必引用以下文献。 + + > Downs, R.T. and Hall-Wallace, M. (2003) The American Mineralogist Crystal Structure Database. *American Mineralogist* **88**, 247-250. + +### Table + +列出数据库中包含的晶体。如果输入了搜索条件，则仅显示符合条件的晶体。 + +在表中选择任意晶体，会将其信息传送到 [Crystal Information](#crystal-information)。若要将其添加到晶体列表，请在晶体列表区域按下 `Add` 或 `Replace` 按钮。 + +### Search options + +![搜索选项](../assets/cap-zh-Hans-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.png) + +输入搜索条件。输入完成后，按下 `Search` 按钮或按 Enter 键。每个条件都可以通过其复选框启用或禁用。 + +#### Name + +输入晶体名称。 + +#### Elements + +![按元素及晶胞参数搜索](../assets/cap-zh-Hans-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxCellParameter.png) + +按下 `Periodic Table` 按钮会打开一个单独的窗口，用于选择要搜索的元素。每个元素按钮每次按下都会切换其状态。 + +窗口顶部的按钮可以一次性切换所有元素的状态。 + +| 按钮 | 含义 | +| --- | --- | +| `may or not include` | 该元素可以包含也可以不包含（清除所有元素约束）。 | +| `must include` | 必须包含（仅保留包含所有指定元素的晶体）。 | +| `must exclude` | 必须排除（移除包含任一指定元素的晶体）。 | + +!!! tip + 勾选 `Ignore scattering factor` 可以在不考虑散射因子的情况下进行搜索。 + +#### Reference + +输入论文标题、期刊名称或作者姓名。 + +#### Crystal System + +通过指定晶系进行搜索。 + +#### Cell Params + +输入晶格常数及其允许的误差范围。 + +#### d-spacing + +![按晶面间距(d值)搜索](../assets/cap-zh-Hans-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDspacing.png) + +输入强反射的晶面间距(d值)及其允许的误差范围。 + +#### Density + +![按密度搜索](../assets/cap-zh-Hans-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDensity.png) + +输入密度及其允许的误差范围。 diff --git a/docs/src/zh-Hans/4-profile-parameter.md b/docs/src/zh-Hans/4-profile-parameter.md new file mode 100644 index 0000000..051dd9f --- /dev/null +++ b/docs/src/zh-Hans/4-profile-parameter.md @@ -0,0 +1,167 @@ + +# 谱图参数 + +单击主窗口上的 `Profile parameter`（谱图参数）图标即可打开此子窗口。在这里可以对已加载的谱图进行详细设置，并进行各种数值处理。 + +![谱图参数窗口整体](../assets/cap-zh-Hans-auto/FormProfileSetting.png) + +窗口左侧是 [Profile 谱图列表](#profile)，右侧则分为三个标签页 —— [谱图处理](#profile-processing)、[轴设置](#axis-setting) 和 [谱图运算](#profile-operator)。每个处理步骤都可以用复选框开启/关闭，并按从上到下的顺序依次应用。 + +!!! note + 在此窗口中所做的设置会实时反映到 [主窗口](1-main-window.md) 的谱图上。关于晶体一侧的设置，例如横轴单位和衍射线的指数标注，请参见 [晶体参数](3-crystal-parameter.md)。 + +--- + +## Profile 谱图列表 {#profile} + +窗口左侧的列表显示的信息与主窗口的 Profile 谱图列表相同。在列表中选择某个谱图后，该谱图就成为窗口右侧各项处理与设置的目标对象。 + +| 项目 | 说明 | +| --- | --- | +| `↑` `↓`（上下箭头按钮） | 更改列表中谱图的排列顺序。 | +| `Delete`（删除） | 删除所选的谱图。 | +| `Delete all`（全部删除） | 删除所有谱图。 | + +在列表下方的 `Basic property`（基本信息）区域中，可以编辑所选谱图的基本属性。 + +| 项目 | 说明 | +| --- | --- | +| `Line Color`（线条颜色） | 单击可更改所选谱图的绘制颜色。 | +| `Line Width`（线条宽度） | 设置谱图的线宽（`pt`）。 | +| `Profile Name`（谱线名称） | 设置谱图的名称。 | +| `Comment`（注释） | 自由填写的注释栏。 | + +--- + +## 谱图处理（Profile processing） {#profile-processing} + +在 `Profile processing` 标签页中，可以对所选谱图进行各种数值处理。步骤 1～7 可以分别用独立的复选框启用，启用的处理会按编号顺序依次应用。 + +### 1. 2θ 偏移 {#two-theta-offset} + +![2θ 偏移面板](../assets/cap-zh-Hans-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelTwoThetaOffset.png) + +`1. 2θ offeset (for angle-dispersive diffractmetry)` 用于校正角度色散数据的角度。校正公式是关于 \( \tan\theta \) 的二次函数。 + +$$ \Delta(2\theta) = a_0 + a_1 \tan\theta + a_2 \tan^2\theta $$ + +如果谱图中含有内标（晶格常数已知的样品），可以按下 `Calibration using an internal standard`（使用内标进行校准）按钮，并按照提示信息操作，二次函数的系数即可自动确定。在校准对话框中，观测到的峰位会与内标的理论峰位进行匹配，从而拟合出系数。 + +![2θ 校准对话框](../assets/cap-zh-Hans-auto/FormTwoThetaCalibration.png) + +按下 `Reset`（重置）按钮可以将已设置的偏移系数重置。 + +!!! tip + 内标通常使用晶格常数经过精确测定的材料，例如 Si 或 LaB₆。校准完成后，校正过的 2θ 值将直接用于后续的所有分析。 + +### 2. 掩模与插值（Mask and Interpolation） {#mask} + +![掩模与插值面板](../assets/cap-zh-Hans-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelMaskingMode.png) + +`2. Mask and Interpolation` 会对指定的角度范围（或能量范围）进行掩模处理，并利用掩模范围之外的强度对谱图进行插值。 + +| 项目 | 说明 | +| --- | --- | +| `Set Masking range`（设置掩模范围） | 指定要掩模的横轴范围。 | +| `Point No.`（数据点数） | 指定插值所用端点（两侧）的点数。 | +| `Polynomial order`（多项式次数） | 指定插值所用多项式的阶数。 | +| `Save Masking Ranges` / `Read Masking Ranges` | 将设置的掩模范围保存到文件，或从文件中读取。 | +| `Delete` / `Delete all` | 删除单个或全部掩模范围。 | + +### 3. 平滑（Smoothing） {#smoothing} + +![平滑面板](../assets/cap-zh-Hans-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelSmoothing.png) + +`3. Smoothing` 会对所选谱图进行平滑处理。平滑算法采用 `Savitzky-Golay` 方法。 + +该方法针对每个关注的 \(x\) 位置，对该点 \(\pm\) `Point No.` 范围内的数据用 `Order`（阶数）阶多项式进行最小二乘拟合，并将所得函数 \(F(x)\) 的值作为该 \(x\) 位置新的强度值。 + +!!! note + 当 `Order` \(= 1\) 时，Savitzky–Golay 平滑等价于简单移动平均。增大 `Order` 能更好地保留峰形，增大 `Point No.` 则会增强平滑效果。 + +### 4. 带通滤波（Bandpass filter） {#bandpass} + +![带通滤波面板](../assets/cap-zh-Hans-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBandPassFilter.png) + +`4. Bandpass filter` 利用傅里叶变换（FFT）切除高于或低于指定频率的成分。 + +| 项目 | 说明 | +| --- | --- | +| `Cut high-freq. over`（切除高频） | 去除频率高于指定值的成分（降低高频噪声）。 | +| `Cut low-freq. under`（切除低频） | 去除频率低于指定值的成分（去除缓慢变化的背景）。 | + +### 5. 去除 Kα2（Remove Kα2） {#remove-ka2} + +`5. Remove Kα2 (if Kα1 is used as X-ray source)`：如果所选谱图是用未分离 Kα1 与 Kα2 的 X 射线测得，并且加载时指定为 Kα1，勾选此项即可去除源自 Kα2 的衍射强度。 + +!!! warning + 此处理仅在将 Kα1 选为 X 射线源时有效。请在 [轴设置](#axis-setting) 标签页中检查并设置横轴单位与入射线种类。 + +### 6. 背景扣除（Background） {#background} + +![背景扣除面板](../assets/cap-zh-Hans-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBackgroundSubtraction.png) + +`6. Background` 从谱图中扣除背景。共有两种方法。 + +#### B-Spline curve（B 样条曲线） + +按下 `Auto Detect`（自动检测）会自动计算并扣除背景。通过 `Point No.` 可设置自动搜索的背景控制点的最大数量。 + +也可以手动更改控制点。用鼠标拖动主窗口上绘制的圆形控制点，即可创建合适的曲线。 + +#### Reference（参考谱图） + +可以将另一条谱图指定为所选谱图的背景。勾选 `Show background profile`（显示背景谱线）后，即可显示正被用作背景的谱图。 + +!!! note + 背景扣除（处理 6）不包含在下文所述的 `Apply for all profiles` 按钮的批量应用范围内。 + +### 7. 强度归一化（Normalize intensity） {#normalize} + +![强度归一化面板](../assets/cap-zh-Hans-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelNormarizeIntensity.png) + +`7. Normarize intensity` 会对谱图进行归一化，使指定横轴范围内的 `Average`（平均值）或 `Maximum`（最大值）达到指定的强度。 + +| 项目 | 说明 | +| --- | --- | +| `Average` / `Maximum`（平均值 / 最大值） | 选择以范围内的平均值还是最大值作为基准。 | +| `intensity between`（范围内强度） | 指定目标横轴范围。 | +| `to`（归一化到） | 指定归一化后的目标强度值。 | + +### Apply for all profiles 按钮 {#apply-all} + +`Apply for all profiles (without background setting)`（应用于所有谱线，不含背景设置）按钮会将步骤 1～7 中 **除 6. 背景扣除以外** 的设置一次性应用到所有谱图。 + +--- + +## 轴设置（Axis setting） {#axis-setting} + +在 `Axis setting` 标签页中，可以更改所选谱图的横轴单位、入射线种类以及入射线能量。 + +| 项目 | 说明 | +| --- | --- | +| `Horizontal axis setting`（横轴设置） | 更改当前的横轴单位（`horizontal unit`）。通过 `Shift`（平移）还可以对整个横轴进行偏移。 | +| `Exposure Time`（曝光时间） | 设置 CPS 模式（`(for CPS mode)`）下使用的曝光时间（`sec.`）。 | +| `Vertical axis setting`（纵轴设置） | 与纵轴相关的设置。 | + +!!! note + 此处的轴设置更改的是谱图自身所持有的物理信息（单位、入射线种类、能量）。与主窗口中仅用于显示的轴变换不同，它会影响数据本身的解读方式。由于入射线种类和能量会直接影响衍射线位置的计算，请设置正确的数值。 + +--- + +## 谱图运算（Profile Operator） {#profile-operator} + +在 `Profile Operator` 标签页中，可以对多条谱图进行平均化，以及在谱图之间进行算术运算。 + +指定要计算的目标谱图和所需进行的运算后，按下 `Calculate`（计算）按钮，运算结果就会作为新的谱图被添加进来。 + +| 模式 | 说明 | +| --- | --- | +| `Average`（平均） | 对多条谱图进行平均化。 | +| `Profile and value`（谱线与数值） | 在谱图与标量数值之间进行运算。 | +| `Two profiles`（两条谱线） | 在两条谱图之间进行算术运算（如加法）。 | + +通过 `Output name of the profile`（输出谱线的名称）可以指定生成谱图的名称（默认值为 `Result #01`）。 + +!!! tip + 该功能可用于例如对多次测量结果取平均以提高信噪比，或对两条谱图取差值以提取二者之间的变化。 diff --git a/docs/src/zh-Hans/5-equation-of-states.md b/docs/src/zh-Hans/5-equation-of-states.md new file mode 100644 index 0000000..509dd25 --- /dev/null +++ b/docs/src/zh-Hans/5-equation-of-states.md @@ -0,0 +1,691 @@ + +# 状态方程 + +在主窗口工具栏中点击 `Equation of States`（状态方程）图标，会打开如下所示的窗口。此工具用于根据标准物质的状态方程（EOS, Equation of State）计算压力。 + +![状态方程窗口全貌](../assets/cap-zh-Hans-auto/FormEOS.png) + +在高压实验中，会将作为压力基准的标准物质（压力标）与样品一起装入并测量，再根据该标准物质的晶格常数（体积）与已知的状态方程反推出压力。本工具正是用于完成这一计算。 + +## 使用方法 + +1. 使用窗口上部的复选框，选择需要求取压力的标准物质。 +2. 对于每个选中的物质，计算结果（压力）会显示在窗口下部。 +3. 可以直接输入晶格常数（`a`、`a0`）或体积（`V`、`V0`）来进行计算。 +4. 在主窗口中用鼠标拖动衍射线时，其数值会立即反映到状态方程的计算结果中。 + +!!! note "与晶体列表的对应关系" + 标准物质对应于晶体列表中以粉色行显示的晶体。默认提供约 10 种物质：金 (Au)、铂 (Pt)、NaCl-B1、NaCl-B2、方镁石 (MgO)、刚玉 (Al2O3)、氩 (Ar)、铼 (Re)、钼 (Mo)、铅 (Pb) 等。 + +## 支持的标准物质 + +可在窗口上部通过复选框选择的标准物质如下所示。每种物质都提供了多位研究者给出的状态方程（出处），所选全部条目的结果都会分别显示。 + +| 标准物质 | 说明 | +| --- | --- | +| `Au (Gold)` | 金 | +| `Pt (Platinum)` | 铂 | +| `NaCl (B1)` | 氯化钠（B1 结构，岩盐型） | +| `NaCl (B2)` | 氯化钠（B2 结构，CsCl 型） | +| `MgO (Periclase)` | 氧化镁（方镁石） | +| `Al2O3 (Corundum)` | 氧化铝（刚玉） | +| `Ar` | 氩 | +| `Re` | 铼 | +| `Mo` | 钼 | +| `Pb` | 铅 | +| `hBN` | 六方氮化硼 | + +## 输入参数 + +在各物质的 `groupBox` 中可以输入或查看以下数值。 + +| 项目 | 说明 | +| --- | --- | +| `a` / `V` | 测得的晶格常数或体积。在主窗口中拖动衍射线时会自动更新。 | +| `a0` / `V0` | 常压（基准状态）下的晶格常数或体积。 | +| `Temperature` | 样品温度。用于包含热压力的状态方程（高温 EOS）。 | +| `T0` | 基准温度。与 `Temperature` 一起用于热压力校正。 | + +!!! tip "与温度相关的状态方程" + 部分出处支持包含热压力（thermal pressure）的高温状态方程。将 `Temperature` 和 `T0` 按照实验条件输入，即可获得包含温度校正的压力。`Sakai+(11)` 的 Vinet/BM 形式等基于 Mie-Grüneisen(-Debye) 模型的公式即属于此类。 + +## 各物质的出处（参考文献） + +各物质的 `groupBox` 中列出了多个出处的状态方程，各公式计算出的压力会同时显示。您可以根据研究或测量条件进行比较，选择合适的出处。以下给出代表性的示例。 + +### 金（Gold） + +![金的状态方程出处列表](../assets/cap-zh-Hans-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxGold.png) + +对于金 (`Au (Gold)`)，可使用 `Yokoo (09)`、`Matsui (09)`、`Holmes (89)`、`Jamieson (82)`、`Fratanduono (21)` 等状态方程。 + +### NaCl（B1 结构） + +![NaCl-B1 的状态方程出处列表](../assets/cap-zh-Hans-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxNaClB1.png) + +对于 `NaCl (B1)`，可使用 `Brown (99)`、`Sakai+`、`Matsui (12)` 等状态方程。 + +### 方镁石（Periclase, MgO） + +![方镁石 MgO 的状态方程出处列表](../assets/cap-zh-Hans-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxPericlase.png) + +对于 `MgO (Periclase)`，可使用 `Tange (09) BM`、`Tange (09) Vinet`、`Aizawa (06)`、`Dewaele (00)`、`Jackson (98)` 等状态方程。 + +!!! note "其他物质" + 铂 (`Pt (Platinum)`：`Fratanduono (21)`、`Holmes (89)` 等)、`NaCl (B2)`（`Sakai (02)`、`Ueda+(08)` 等）、刚玉（`Al2O3 (Corundum)`：`Sata (02)` 等）、`Ar`（`Dubrovinsky (98)`、`Ross et al. (86)`、`Jephcoat (98)` 等）、`Re`（`Zha et al. (04)` 等）、`Mo`（`Zhao+(00)`、`Huang+(16) MGD` 等）、`Pb`（`Strässle+(14)` 等）同样也可以从多个出处中选择。 + +## 状态方程的理论 + +表示物质压力、体积、温度之间关系的公式即为状态方程 \( P = P(V, T) \)，本工具的作用就是根据测得的体积 \( V \) 求出压力 \( P \)。压力由基准温度下的**等温压缩项** \( P_\text{st}(V) \) 与因温度差异产生的**热压力项** \( \Delta P_\text{th} \) 之和计算得出。 + +$$P(V, T) = P_\text{st}(V) + \Delta P_\text{th}(V, T)$$ + +以下的通用公式，是本窗体计算各标准物质压力时所用的共同框架；各出处要么将已发表的参数代入该框架，要么使用该出处特有的公式（各出处的具体公式与参数请参见下文的 [各出处的计算公式](#per-source)）。关于按晶体设置 EOS 的 Crystal Information 状态方程标签页，请参见 [晶体参数](3-crystal-parameter.md)。 + +### 符号 + +| 符号 | 含义 | +| --- | --- | +| \( V_0,\ V \) | 基准状态、测量状态下的晶胞体积 | +| \( K_0 \) | 基准温度、基准体积下的等温体积模量 | +| \( K_0' \) | \( K_0 \) 的压力导数 | +| \( K_0'' \) | \( K_0 \) 的二阶压力导数（用于 BM4） | +| \( T_0,\ T \) | 基准温度、测量温度 | +| \( \gamma_0 \) | 基准体积下的 Grüneisen 常数 | +| \( \theta_0 \) | 基准体积下的 Debye 温度 | +| \( q \) | Grüneisen 常数的体积依赖性 | +| \( n \) | 每化学式单位的原子数 | +| \( R \) | 气体常数 | + +### 等温压缩项 \( P_\text{st}(V) \) + +设压缩比为 \( x = V_0/V \)。 + +**三阶 Birch-Murnaghan 式（BM3，默认）** + +$$P_\text{st} = \tfrac{3}{2}K_0\left(x^{7/3} - x^{5/3}\right)\left[1 + \tfrac{3}{4}(K_0' - 4)\left(x^{2/3} - 1\right)\right]$$ + +**Vinet 式**：设 \( y = (V/V_0)^{1/3} \)，则 + +$$P_\text{st} = 3K_0\,\frac{1-y}{y^2}\,\exp\!\left[\tfrac{3}{2}(K_0' - 1)(1 - y)\right]$$ + +此外还可选择四阶 Birch-Murnaghan 式（**BM4**，加入包含 \( K_0'' \) 的高阶项）、**AP2** 以及 **Keane** 式。 + +### 热压力项 \( \Delta P_\text{th}(V, T) \) + +**Mie-Grüneisen-Debye 模型（默认）**：设摩尔体积为 \( V_m \)（基准为 \( V_{m0} \)），Grüneisen 常数与 Debye 温度为 + +$$\gamma = \gamma_0\left(\frac{V_m}{V_{m0}}\right)^{q},\qquad \theta = \theta_0\exp\!\left[\frac{\gamma_0 - \gamma}{q}\right]$$ + +热压力则为 + +$$\Delta P_\text{th} = \frac{\gamma}{V_m}\Bigl[E_\text{th}(T,\theta) - E_\text{th}(T_0,\theta)\Bigr]$$ + +其中 \( E_\text{th} \) 为 Debye 内能 + +$$E_\text{th}(T,\theta) = 9nRT\left(\frac{T}{\theta}\right)^3\int_0^{\theta/T}\frac{t^3}{e^t - 1}\,dt.$$ + +**T-dependence K0&V0 模型**：将体积模量与基准体积视为温度的函数，其中 \( K_{T0} = K_0 + (\partial K/\partial T)(T - T_0) \)，并通过对热膨胀系数 \( \alpha(T) = A\times10^{-5} + B\times10^{-9}\,T + C/T^2 \) 积分得到温度校正后的基准体积 \( V_0(T) \)，再代入上述等温方程。 + +各物质的具体参数值及所用 EOS 的背景，也整理在作者的解说页面中。 + +- [状态方程 (EOS) 说明](https://yseto.net/misc/misc-4/misc-4-1) + +## 各出处的计算公式 {#per-source} + +对于每种标准物质，压力按以下三种方式之一进行计算： + +1. **通用公式 + 已发表参数**：将上述等温 BM3 / BM4 / Vinet 与 Mie-Grüneisen-Debye 热压力相结合，代入该出处已发表的数值。 +2. **出处特有的闭合公式**：使用该出处特有的公式（在适用之处给出）。 +3. **已发表 P-V-T 数表的插值**：并非解析公式，而是对该出处发表的压力-体积-温度数表进行两阶段三次样条插值（先沿压缩方向，再沿温度方向）。 + +以下列出了 FormEOS 针对各物质所显示的出处（参数为实现中硬编码的已发表数值；K0 单位为 GPa，温度单位为 K，体积比为 V/V0）。关于 BM3/BM4/Vinet/Mie-Grüneisen-Debye 的公式形式，请参见前一节。 + +### 金 (Au) + +| 出处 | 模型 | 主要参数 | +| --- | --- | --- | +| Jamieson82 | P-V-T 数表的样条插值 | 压缩率 x=1−V/V0，T=200–1500 K | +| Anderson89 | BM3 + 线性热项 | K0=166.65, K0'=5.4823, ∂K/∂T=−0.0115 | +| Sim02 | BM3 + Mie-Grüneisen-Debye | K0=167, K0'=5.0；θ0=170, γ0=2.97, q=1.0, n=1 | +| Tsuchiya03 | P-V-T 数表的样条插值 | T=300–2500 K | +| Yokoo09 | P-V-T 数表的样条插值 | T=0–3000 K | +| Fratanduono21 | Vinet（等温） | K0=170.09, K0'=5.880 | + +Anderson89 热项：$\Delta P_\text{th} = \left[0.00714 + (\partial K/\partial T)\ln(V_0/V)\right](T-300)$. + +### 铂 (Pt) + +| 出处 | 模型 | 主要参数 | +| --- | --- | --- | +| Jamieson82 | P-V-T 数表的样条插值 | T=200–1500 K | +| Holmes89 | Vinet（等温项）+ 线性热项 | K0=266, K0'=5.81, αT=0.261 | +| Matsui09 | Vinet + Mie-Grüneisen-Debye + 电子热压 Pel | K0=273, K0'=5.20；θ0=230, γ0=2.70, q=1.10 | +| Yokoo09 | P-V-T 数表的样条插值 | T=0–3000 K | +| Fratanduono21 | Vinet（等温） | K0=259.7, K0'=5.839 | + +Holmes89 热项：$\Delta P_\text{th} = \alpha_T K_0 (T-300)/10000$. Matsui09 的电子热压 $P_\text{el}$ 是温度的三次多项式（基准 300 K 时约为 0.04 GPa）。 + +### 氩 (Ar) + +| 出处 | 模型 | 主要参数 | +| --- | --- | --- | +| Ross86 | P-V 数表的样条插值（273 K 等温线） | 对摩尔体积 [cm³/mol] 进行插值 | +| Jephcoat98 | BM3 + Mie-Grüneisen-Debye | K0=3.03, K0'=7.24；θ0=93.3, γ0=0.5, T0=4 K | + +Jephcoat98 使 γ 与体积呈线性关系：$\gamma = \gamma_0 + \gamma_1 (V/V_0)$（γ1=2.20，θ 固定为 θ0）。 + +### 氧化镁 (MgO) + +| 出处 | 模型 | 主要参数 | +| --- | --- | --- | +| Jackson98 | BM3 + Mie-Grüneisen-Debye | K0=162.5, K0'=4.13；θ0=673, γ0=1.41, q=1.3, n=2 | +| Dewaele00 | BM3 + Mie-Grüneisen-Debye | K0=161, K0'=3.94；θ0=800, γ0=1.45, q=0.8, n=2 | +| Aizawa06 | BM3 + Mie-Grüneisen-Debye | K0=160, K0'=4.15；θ0=773, γ0=1.41, q=0.7, n=2 | +| Tange09 Vinet | Vinet + Tange 热项 | K0=160.63, K0'=4.367；θ0=761, γ0=1.442, a=0.138, b=5.4 | +| Tange09 BM | BM3 + Tange 热项 | K0=160.64, K0'=4.221；θ0=761, γ0=1.431, a=0.29, b=3.5 | + +Tange 热项使用体积依赖关系 $\gamma=\gamma_0\left[1+a\left((V/V_0)^{b}-1\right)\right]$，并以 θ/T 的多项式近似 Debye 内能。 + +### 氯化钠 NaCl（B2 结构） + +| 出处 | 模型 | 主要参数 | +| --- | --- | --- | +| Sata02（Pt 基准） | Decker/Sata 型闭合公式 | Pr=31.14, Kr=143.5, V0=27.17 ų | +| Sata02（MgO 基准） | Decker/Sata 型闭合公式 | Pr=32.15, Kr=141.0, V0=27.17 ų | +| Ueda08 | Vinet + 线性热项 | K0=28.45, K0'=5.16；热项 0.00468(T−300) | +| Sakai11 BM | BM3（等温） | K0=47.00, K0'=4.10, V0=37.73 ų | +| Sakai11 Vinet | Vinet（等温） | K0=40.40, K0'=5.04, V0=37.73 ų | + +Sata 型：$P = P_r (V/V_0)^{-2/3}\exp\!\left[-(3K_r/P_r-2)\left((V/V_0)^{1/3}-1\right)\right]$. + +### 氯化钠 NaCl（B1 结构） + +| 出处 | 模型 | 主要参数 | +| --- | --- | --- | +| Brown99 | P-V-T 数表的样条插值 | T=300–1200 K | +| Matsui12 | BM4 + Mie-Grüneisen-Debye | K0=23.7, K0'=5.14, K0''=−0.392；θ0=279, γ0=1.56, q=0.96, n=2 | +| Skelton84 | P-V-T 数表的样条插值（线应变 1−a/a0） | T=0–298 K | + +### 刚玉 Al2O3 + +| 出处 | 模型 | 主要参数 | +| --- | --- | --- | +| Dubrovinsky98 | BM3（K0、V0 经过温度校正） | K0=258, K0'=4.88, ∂K/∂T=−0.020；热膨胀 a=2.6e−5, b=1.81e−9, c=−0.67 | + +BM3 的计算使用 $K_T=258+(\partial K/\partial T)(T-300)$ 以及经热膨胀校正的 $V_0(T)=V_0\exp\!\left[a(T-T_0)+\tfrac{b}{2}(T^2-T_0^2)-c(1/T-1/T_0)\right]$。 + +### 铼 (Re) + +| 出处 | 模型 | 主要参数 | +| --- | --- | --- | +| Zha04 | P-V-T 数表的样条插值 | x=1−V/V0=0–0.20，T=300–3000 K | +| Anz | Vinet（等温） | K0=352.6, K0'=4.56, V0=29.467 ų | +| Sakai | Vinet（等温） | K0=358, K0'=4.8, V0=29.47 ų | +| Dub | BM4（等温） | K0=342, K0'=6.15, K0''=−0.029, V0=29.46 ų | + +### 钼 (Mo) + +| 出处 | 模型 | 主要参数 | +| --- | --- | --- | +| Huang16 | BM3 + Mie-Grüneisen-Debye | K0=255, K0'=4.25；θ0=470, γ0=2.01, q=0.6, n=1, z=2 | +| Zhao00 | BM4 + 热膨胀校正（T-dependence） | K0=268, K0'=3.81, K0''=−0.0141, ∂K/∂T=−0.0213；热膨胀 A=1.31e−5, B=11.2e−9 | + +Zhao00 使用 $K_{T0}=K_0+(\partial K/\partial T)(T-T_0)$ 以及经热膨胀校正的 $V_0(T)$ 来计算 BM4。 + +### 铅 (Pb) + +| 出处 | 模型 | 主要参数 | +| --- | --- | --- | +| Strassle14 | Vinet（K0、K0'、a0 经温度插值） | B(T), B'(T), a0(T) 由实测数表线性插值得出（B/B' 为 0–300 K，a0 为 0–310 K） | + +## 相关页面 + +- 关于晶体的注册与晶体列表的显示，请参见 [谱图信息](4-profile-parameter.md) 等相关页面。 + + + +## 用于样条插值的 P–V–T 数表 {#pvt-tables} + +在 [各出处的计算公式](#per-source) 所列的出处中，有一些没有解析公式，而是通过对已发表的 **P–V–T 数表进行样条插值** 来求得压力。这些数表未收录于外部解说页面（[yseto.net](https://yseto.net/misc/misc-4/misc-4-1)），因此下面按原样列出实现中所使用的原始数据（出处：`EOS.cs` / `FormEOS.cs`）。 + +**插值步骤**：首先针对每个温度列，沿压缩率 \( x \)（通常为 \( x = 1 - V/V_0 \)；Skelton 则使用线应变 \( x = 1 - a/a_0 \)）方向建立三次样条并在目标 \( x \) 处求值；然后再将所得的各温度压力沿温度 \( T \) 方向进行三次样条插值，得到目标温度下的压力（两阶段样条）。空白单元格表示原始数据中缺失的数值（不用于插值）。除另有说明外，压力单位均为 GPa。 + + +??? note "金 Au — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -2.28 | -1.52 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.11 | 3.88 | 4.66 | 5.43 | 6.2 | 6.98 | 7.75 | + | -0.005 | -1.51 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.1 | 3.88 | 4.65 | 5.42 | 6.2 | 6.97 | 7.75 | 8.52 | + | 0 | -0.7 | 0.05 | 0.82 | 1.59 | 2.36 | 3.13 | 3.9 | 4.68 | 5.45 | 6.23 | 7 | 7.77 | 8.55 | 9.32 | + | 0.005 | 0.13 | 0.89 | 1.65 | 2.42 | 3.19 | 3.96 | 4.74 | 5.51 | 6.28 | 7.06 | 7.83 | 8.61 | 9.38 | 10.16 | + | 0.01 | 1 | 1.75 | 2.52 | 3.29 | 4.06 | 4.83 | 5.6 | 6.38 | 7.15 | 7.92 | 8.7 | 9.47 | 10.25 | 11.02 | + | 0.015 | 1.9 | 2.65 | 3.42 | 4.19 | 4.96 | 5.73 | 6.5 | 7.27 | 8.05 | 8.82 | 9.6 | 10.37 | 11.14 | 11.92 | + | 0.02 | 2.83 | 3.59 | 4.35 | 5.12 | 5.89 | 6.66 | 7.44 | 8.21 | 8.98 | 9.76 | 10.53 | 11.3 | 12.08 | 12.85 | + | 0.025 | 3.8 | 4.56 | 5.32 | 6.09 | 6.86 | 7.63 | 8.4 | 9.18 | 9.95 | 10.72 | 11.5 | 12.27 | 13.05 | 13.82 | + | 0.03 | 4.81 | 5.56 | 6.33 | 7.09 | 7.86 | 8.64 | 9.41 | 10.18 | 10.96 | 11.73 | 12.5 | 13.28 | 14.05 | 14.83 | + | 0.035 | 5.85 | 6.61 | 7.37 | 8.14 | 8.91 | 9.68 | 10.45 | 11.22 | 12 | 12.77 | 13.54 | 14.32 | 15.09 | 15.87 | + | 0.04 | 6.94 | 7.69 | 8.45 | 9.22 | 9.99 | 10.76 | 11.53 | 12.3 | 13.08 | 13.85 | 14.62 | 15.4 | 16.17 | 16.95 | + | 0.045 | 8.06 | 8.81 | 9.57 | 10.34 | 11.11 | 11.88 | 12.65 | 13.42 | 14.2 | 14.97 | 15.74 | 16.52 | 17.29 | 18.07 | + | 0.05 | 9.22 | 9.97 | 10.73 | 11.5 | 12.27 | 13.04 | 13.81 | 14.58 | 15.36 | 16.13 | 16.9 | 17.68 | 18.45 | 19.23 | + | 0.055 | 10.42 | 11.17 | 11.93 | 12.7 | 13.47 | 14.24 | 15.01 | 15.78 | 16.56 | 17.33 | 18.1 | 18.88 | 19.65 | 20.43 | + | 0.06 | 11.66 | 12.41 | 13.17 | 13.94 | 14.71 | 15.48 | 16.25 | 17.02 | 17.8 | 18.57 | 19.34 | 20.12 | 20.89 | 21.67 | + | 0.065 | 12.95 | 13.7 | 14.46 | 15.22 | 15.99 | 16.76 | 17.54 | 18.31 | 19.08 | 19.86 | 20.63 | 21.4 | 22.18 | 22.95 | + | 0.07 | 14.28 | 15.03 | 15.79 | 16.55 | 17.32 | 18.09 | 18.86 | 19.64 | 20.41 | 21.18 | 21.96 | 22.73 | 23.5 | 24.28 | + | 0.075 | 15.65 | 16.4 | 17.16 | 17.93 | 18.69 | 19.47 | 20.24 | 21.01 | 21.78 | 22.56 | 23.33 | 24.1 | 24.88 | 25.65 | + | 0.08 | 17.07 | 17.82 | 18.58 | 19.34 | 20.11 | 20.88 | 21.66 | 22.43 | 23.2 | 23.97 | 24.75 | 25.52 | 26.29 | 27.07 | + | 0.085 | 18.54 | 19.28 | 20.04 | 20.81 | 21.58 | 22.35 | 23.12 | 23.89 | 24.66 | 25.44 | 26.21 | 26.98 | 27.76 | 28.53 | + | 0.09 | 20.05 | 20.8 | 21.56 | 22.32 | 23.09 | 23.86 | 24.63 | 25.4 | 26.17 | 26.95 | 27.72 | 28.5 | 29.27 | 30.04 | + | 0.095 | 21.61 | 22.36 | 23.11 | 23.88 | 24.65 | 25.42 | 26.19 | 26.96 | 27.73 | 28.51 | 29.28 | 30.05 | 30.83 | 31.6 | + | 0.1 | 23.22 | 23.96 | 24.72 | 25.49 | 26.25 | 27.02 | 27.8 | 28.57 | 29.34 | 30.11 | 30.89 | 31.66 | 32.43 | 33.21 | + | 0.105 | 24.88 | 25.62 | 26.38 | 27.14 | 27.91 | 28.68 | 29.45 | 30.22 | 31 | 31.77 | 32.54 | 33.32 | 34.09 | 34.86 | + | 0.11 | 26.59 | 27.33 | 28.09 | 28.85 | 29.62 | 30.39 | 31.16 | 31.93 | 32.7 | 33.47 | 34.25 | 35.02 | 35.79 | 36.57 | + | 0.115 | 28.35 | 29.09 | 29.84 | 30.61 | 31.37 | 32.14 | 32.91 | 33.69 | 34.46 | 35.23 | 36 | 36.78 | 37.55 | 38.32 | + | 0.12 | 30.18 | 30.92 | 31.67 | 32.43 | 33.2 | 33.97 | 34.74 | 35.51 | 36.28 | 37.06 | 37.83 | 38.6 | 39.38 | 40.15 | + | 0.125 | 32.01 | 32.74 | 33.5 | 34.26 | 35.02 | 35.79 | 36.56 | 37.34 | 38.11 | 38.88 | 39.65 | 40.43 | 41.2 | 41.97 | + | 0.13 | 33.89 | 34.62 | 35.37 | 36.14 | 36.9 | 37.67 | 38.44 | 39.21 | 39.99 | 40.76 | 41.53 | 42.3 | 43.08 | 43.85 | + | 0.135 | 35.82 | 36.56 | 37.31 | 38.07 | 38.84 | 39.61 | 40.38 | 41.15 | 41.92 | 42.69 | 43.46 | 44.24 | 45.01 | 45.78 | + | 0.14 | 37.82 | 38.55 | 39.3 | 40.06 | 40.83 | 41.6 | 42.37 | 43.14 | 43.91 | 44.68 | 45.45 | 46.23 | 47 | 47.77 | + | 0.145 | 39.87 | 40.6 | 41.35 | 42.11 | 42.88 | 43.65 | 44.42 | 45.19 | 45.96 | 46.73 | 47.5 | 48.28 | 49.05 | 49.82 | + | 0.15 | 41.98 | 42.71 | 43.46 | 44.22 | 44.99 | 45.76 | 46.53 | 47.3 | 48.07 | 48.84 | 49.61 | 50.39 | 51.16 | 51.93 | + | 0.155 | 44.16 | 44.89 | 45.64 | 46.4 | 47.16 | 47.93 | 48.7 | 49.47 | 50.24 | 51.01 | 51.79 | 52.56 | 53.33 | 54.11 | + | 0.16 | 46.4 | 47.13 | 47.88 | 48.63 | 49.4 | 50.17 | 50.94 | 51.71 | 52.48 | 53.25 | 54.02 | 54.8 | 55.57 | 56.34 | + | 0.165 | 48.71 | 49.43 | 50.18 | 50.94 | 51.7 | 52.47 | 53.24 | 54.01 | 54.78 | 55.55 | 56.33 | 57.1 | 57.87 | 58.64 | + | 0.17 | 51.08 | 51.8 | 52.55 | 53.31 | 54.07 | 54.84 | 55.61 | 56.38 | 57.15 | 57.92 | 58.7 | 59.47 | 60.24 | 61.02 | + | 0.175 | 53.53 | 54.25 | 54.99 | 55.75 | 56.52 | 57.28 | 58.05 | 58.82 | 59.59 | 60.36 | 61.14 | 61.91 | 62.68 | 63.46 | + | 0.18 | 56.04 | 56.76 | 57.51 | 58.27 | 59.03 | 59.8 | 60.56 | 61.33 | 62.11 | 62.88 | 63.65 | 64.42 | 65.19 | 65.97 | + | 0.185 | 58.64 | 59.35 | 60.1 | 60.85 | 61.62 | 62.38 | 63.15 | 63.92 | 64.69 | 65.46 | 66.24 | 67.01 | 67.78 | 68.55 | + | 0.19 | 61.3 | 62.02 | 62.76 | 63.52 | 64.28 | 65.05 | 65.82 | 66.59 | 67.36 | 68.13 | 68.9 | 69.67 | 70.44 | 71.22 | + | 0.195 | 64.05 | 64.76 | 65.51 | 66.26 | 67.02 | 67.79 | 68.56 | 69.33 | 70.1 | 70.87 | 71.64 | 72.41 | 73.19 | 73.96 | + | 0.2 | 66.88 | 67.59 | 68.33 | 69.09 | 69.85 | 70.61 | 71.38 | 72.15 | 72.92 | 73.69 | 74.46 | 75.24 | 76.01 | 76.78 | + | 0.205 | 69.79 | 70.5 | 71.24 | 71.99 | 72.76 | 73.52 | 74.29 | 75.06 | 75.83 | 76.6 | 77.37 | 78.14 | 78.92 | 79.69 | + | 0.21 | 72.79 | 73.49 | 74.23 | 74.99 | 75.75 | 76.51 | 77.28 | 78.05 | 78.82 | 79.59 | 80.36 | 81.14 | 81.91 | 82.68 | + | 0.215 | 75.87 | 76.58 | 77.32 | 78.07 | 78.83 | 79.6 | 80.36 | 81.13 | 81.9 | 82.67 | 83.44 | 84.22 | 84.99 | 85.76 | + | 0.22 | 79.05 | 79.76 | 80.49 | 81.25 | 82.01 | 82.77 | 83.54 | 84.3 | 85.07 | 85.85 | 86.62 | 87.39 | 88.16 | 88.93 | + | 0.225 | 82.32 | 83.03 | 83.76 | 84.51 | 85.27 | 86.04 | 86.8 | 87.57 | 88.34 | 89.11 | 89.88 | 90.66 | 91.43 | 92.2 | + + +??? note "金 Au — Tsuchiya (2003)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | + |---|---|---|---|---|---|---| + | 0 | 0 | 1.52 | 5.35 | 9.19 | 13.04 | 16.88 | + | 0.02 | 3.55 | 5.04 | 8.78 | 12.54 | 16.29 | 20.05 | + | 0.04 | 7.68 | 9.13 | 12.79 | 16.45 | 20.12 | 23.79 | + | 0.06 | 12.42 | 13.83 | 17.4 | 20.98 | 24.56 | 28.14 | + | 0.08 | 17.86 | 19.23 | 22.71 | 26.2 | 29.7 | 33.19 | + | 0.1 | 24.12 | 25.46 | 28.85 | 32.25 | 35.66 | 39.07 | + | 0.12 | 31.3 | 32.6 | 35.9 | 39.22 | 42.54 | 45.86 | + | 0.14 | 39.52 | 40.78 | 43.99 | 47.22 | 50.45 | 53.68 | + | 0.16 | 48.94 | 50.17 | 53.29 | 56.43 | 59.58 | 62.72 | + | 0.18 | 59.76 | 60.95 | 63.98 | 67.03 | 70.09 | 73.15 | + | 0.2 | 72.11 | 73.26 | 76.21 | 79.18 | 82.14 | 85.11 | + | 0.22 | 86.36 | 87.48 | 90.34 | 93.22 | 96.1 | 98.98 | + | 0.24 | 102.65 | 103.73 | 106.5 | 109.29 | 112.08 | 114.88 | + | 0.26 | 121.38 | 122.42 | 125.1 | 127.8 | 130.51 | 133.21 | + | 0.28 | 142.98 | 143.99 | 146.58 | 149.19 | 151.81 | 154.43 | + | 0.3 | 167.77 | 168.74 | 171.24 | 173.77 | 176.3 | 178.83 | + | 0.32 | 196.48 | 197.41 | 199.83 | 202.26 | 204.7 | 207.15 | + | 0.34 | 229.56 | 230.45 | 232.78 | 235.13 | 237.49 | 239.84 | + + +??? note "金 Au — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.73 | 0 | 1.42 | 4.99 | 8.58 | 12.18 | | | + | 0.02 | 1.92 | 3.59 | 4.98 | 8.49 | 12.02 | 15.56 | | | + | 0.04 | 6.08 | 7.7 | 9.07 | 12.53 | 16 | 19.48 | 22.99 | | + | 0.06 | 10.83 | 12.41 | 13.76 | 17.16 | 20.59 | 24.02 | 27.47 | | + | 0.08 | 16.26 | 17.8 | 19.13 | 22.49 | 25.87 | 29.26 | 32.67 | 36.1 | + | 0.1 | 22.46 | 23.96 | 25.27 | 28.59 | 31.93 | 35.29 | 38.66 | 42.06 | + | 0.12 | 29.55 | 31.01 | 32.3 | 35.59 | 38.91 | 42.23 | 45.58 | 48.94 | + | 0.14 | 37.65 | 39.07 | 40.36 | 43.62 | 46.91 | 50.21 | 53.53 | 56.87 | + | 0.16 | 46.93 | 48.31 | 49.59 | 52.83 | 56.1 | 59.39 | 62.69 | 66.01 | + | 0.18 | 57.55 | 58.9 | 60.17 | 63.4 | 66.66 | 69.93 | 73.22 | 76.53 | + | 0.2 | 69.73 | 71.05 | 72.31 | 75.54 | 78.79 | 82.06 | 85.34 | 88.65 | + | 0.22 | 83.71 | 85.01 | 86.27 | 89.49 | 92.74 | 96.01 | 99.3 | 102.61 | + | 0.24 | 99.8 | 101.07 | 102.33 | 105.56 | 108.82 | 112.1 | 115.39 | 118.71 | + | 0.26 | 118.34 | 119.58 | 120.84 | 124.08 | 127.36 | 130.65 | 133.96 | 137.3 | + | 0.28 | 139.75 | 140.96 | 142.23 | 145.49 | 148.78 | 152.1 | 155.43 | 158.79 | + | 0.3 | 164.52 | 165.71 | 166.98 | 170.26 | 173.59 | 176.93 | 180.3 | 183.68 | + | 0.32 | 193.25 | 194.42 | 195.7 | 199.01 | 202.37 | 205.75 | 209.16 | 212.58 | + | 0.34 | 226.67 | 227.82 | 229.1 | 232.46 | 235.86 | 239.29 | 242.74 | 246.2 | + | 0.36 | 265.66 | 266.78 | 268.08 | 271.48 | 274.93 | 278.41 | 281.91 | 285.44 | + | 0.38 | 311.29 | 312.39 | 313.7 | 317.15 | 320.66 | 324.2 | 327.77 | 331.35 | + | 0.4 | 364.87 | 365.95 | 367.27 | 370.78 | 374.37 | 377.98 | 381.61 | 385.26 | + + +??? note "铂 Pt — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -3.2 | -2.56 | -1.92 | -1.26 | -0.61 | 0.04 | 0.7 | 1.36 | 2.01 | 2.67 | 3.33 | 3.98 | 4.64 | 5.3 | + | -0.005 | -1.92 | -1.28 | -0.63 | 0.02 | 0.67 | 1.33 | 1.98 | 2.64 | 3.3 | 3.95 | 4.61 | 5.27 | 5.92 | 6.58 | + | 0 | -0.59 | 0.05 | 0.69 | 1.34 | 2 | 2.65 | 3.31 | 3.96 | 4.62 | 5.28 | 5.93 | 6.59 | 7.25 | 7.91 | + | 0.005 | 0.78 | 1.41 | 2.06 | 2.71 | 3.37 | 4.02 | 4.68 | 5.33 | 5.99 | 6.65 | 7.3 | 7.96 | 8.62 | 9.27 | + | 0.01 | 2.19 | 2.83 | 3.47 | 4.12 | 4.78 | 5.43 | 6.09 | 6.74 | 7.4 | 8.06 | 8.72 | 9.37 | 10.03 | 10.69 | + | 0.015 | 3.65 | 4.29 | 4.93 | 5.58 | 6.24 | 6.89 | 7.55 | 8.2 | 8.86 | 9.52 | 10.17 | 10.83 | 11.49 | 12.15 | + | 0.02 | 5.16 | 5.79 | 6.44 | 7.09 | 7.74 | 8.4 | 9.05 | 9.71 | 10.36 | 11.02 | 11.68 | 12.34 | 12.99 | 13.65 | + | 0.025 | 6.71 | 7.35 | 7.99 | 8.64 | 9.3 | 9.95 | 10.61 | 11.26 | 11.92 | 12.58 | 13.23 | 13.89 | 14.55 | 15.2 | + | 0.03 | 8.32 | 8.95 | 9.6 | 10.25 | 10.9 | 11.55 | 12.21 | 12.87 | 13.52 | 14.18 | 14.84 | 15.49 | 16.15 | 16.81 | + | 0.035 | 9.97 | 10.61 | 11.25 | 11.9 | 12.56 | 13.21 | 13.87 | 14.52 | 15.18 | 15.83 | 16.49 | 17.15 | 17.81 | 18.46 | + | 0.04 | 11.68 | 12.32 | 12.96 | 13.61 | 14.26 | 14.92 | 15.57 | 16.23 | 16.89 | 17.54 | 18.2 | 18.86 | 19.51 | 20.17 | + | 0.045 | 13.45 | 14.08 | 14.73 | 15.38 | 16.03 | 16.68 | 17.34 | 17.99 | 18.65 | 19.31 | 19.96 | 20.62 | 21.28 | 21.93 | + | 0.05 | 15.27 | 15.9 | 16.55 | 17.2 | 17.85 | 18.5 | 19.16 | 19.81 | 20.47 | 21.13 | 21.78 | 22.44 | 23.1 | 23.75 | + | 0.055 | 17.15 | 17.78 | 18.43 | 19.07 | 19.73 | 20.38 | 21.04 | 21.69 | 22.35 | 23 | 23.66 | 24.32 | 24.98 | 25.63 | + | 0.06 | 19.09 | 19.72 | 20.36 | 21.01 | 21.67 | 22.32 | 22.97 | 23.63 | 24.29 | 24.94 | 25.6 | 26.26 | 26.91 | 27.57 | + | 0.065 | 21.09 | 21.72 | 22.37 | 23.01 | 23.67 | 24.32 | 24.98 | 25.63 | 26.29 | 26.94 | 27.6 | 28.26 | 28.91 | 29.57 | + | 0.07 | 23.16 | 23.79 | 24.43 | 25.08 | 25.73 | 26.39 | 27.04 | 27.7 | 28.35 | 29.01 | 29.67 | 30.32 | 30.98 | 31.64 | + | 0.075 | 25.29 | 25.92 | 26.56 | 27.21 | 27.86 | 28.52 | 29.17 | 29.83 | 30.48 | 31.14 | 31.8 | 32.45 | 33.11 | 33.77 | + | 0.08 | 27.49 | 28.12 | 28.76 | 29.41 | 30.06 | 30.72 | 31.37 | 32.03 | 32.68 | 33.34 | 34 | 34.65 | 35.31 | 35.97 | + | 0.085 | 29.77 | 30.39 | 31.03 | 31.68 | 32.33 | 32.99 | 33.64 | 34.3 | 34.95 | 35.61 | 36.27 | 36.92 | 37.58 | 38.24 | + | 0.09 | 32.11 | 32.74 | 33.38 | 34.03 | 34.68 | 35.33 | 35.98 | 36.64 | 37.3 | 37.95 | 38.61 | 39.27 | 39.92 | 40.58 | + | 0.095 | 34.53 | 35.16 | 35.8 | 36.44 | 37.1 | 37.75 | 38.4 | 39.06 | 39.71 | 40.37 | 41.03 | 41.68 | 42.34 | 43 | + | 0.1 | 37.03 | 37.65 | 38.29 | 38.94 | 39.59 | 40.25 | 40.9 | 41.55 | 42.21 | 42.87 | 43.52 | 44.18 | 44.84 | 45.49 | + | 0.105 | 39.61 | 40.23 | 40.87 | 41.52 | 42.17 | 42.82 | 43.48 | 44.13 | 44.79 | 45.44 | 46.1 | 46.76 | 47.41 | 48.07 | + | 0.11 | 42.27 | 42.89 | 43.53 | 44.18 | 44.83 | 45.48 | 46.14 | 46.79 | 47.45 | 48.1 | 48.76 | 49.42 | 50.07 | 50.73 | + | 0.115 | 45.02 | 45.64 | 46.28 | 46.93 | 47.58 | 48.23 | 48.88 | 49.54 | 50.19 | 50.85 | 51.51 | 52.16 | 52.82 | 53.48 | + | 0.12 | 47.85 | 48.48 | 49.11 | 49.76 | 50.41 | 51.06 | 51.72 | 52.37 | 53.03 | 53.68 | 54.34 | 55 | 55.65 | 56.31 | + | 0.125 | 50.78 | 51.4 | 52.04 | 52.69 | 53.34 | 53.99 | 54.64 | 55.3 | 55.95 | 56.61 | 57.27 | 57.92 | 58.58 | 59.24 | + | 0.13 | 53.81 | 54.43 | 55.07 | 55.71 | 56.36 | 57.01 | 57.67 | 58.32 | 58.98 | 59.63 | 60.29 | 60.95 | 61.6 | 62.26 | + | 0.135 | 56.93 | 57.55 | 58.19 | 58.83 | 59.48 | 60.13 | 60.79 | 61.44 | 62.1 | 62.75 | 63.41 | 64.07 | 64.72 | 65.38 | + | 0.14 | 60.16 | 60.77 | 61.41 | 62.06 | 62.71 | 63.36 | 64.01 | 64.67 | 65.32 | 65.98 | 66.63 | 67.29 | 67.95 | 68.6 | + | 0.145 | 63.49 | 64.1 | 64.74 | 65.39 | 66.04 | 66.69 | 67.34 | 68 | 68.65 | 69.31 | 69.96 | 70.62 | 71.28 | 71.93 | + | 0.15 | 66.93 | 67.54 | 68.18 | 68.83 | 69.47 | 70.13 | 70.78 | 71.43 | 72.09 | 72.74 | 73.4 | 74.06 | 74.71 | 75.37 | + | 0.155 | 70.48 | 71.1 | 71.73 | 72.38 | 73.03 | 73.68 | 74.33 | 74.99 | 75.64 | 76.3 | 76.95 | 77.61 | 78.27 | 78.92 | + | 0.16 | 74.16 | 74.77 | 75.4 | 76.05 | 76.7 | 77.35 | 78 | 78.66 | 79.31 | 79.97 | 80.62 | 81.28 | 81.94 | 82.59 | + | 0.165 | 77.95 | 78.56 | 79.2 | 79.84 | 80.49 | 81.14 | 81.79 | 82.45 | 83.1 | 83.76 | 84.41 | 85.07 | 85.73 | 86.38 | + | 0.17 | 81.87 | 82.48 | 83.12 | 83.76 | 84.41 | 85.06 | 85.71 | 86.37 | 87.02 | 87.68 | 88.33 | 88.99 | 89.65 | 90.3 | + | 0.175 | 85.93 | 86.54 | 87.17 | 87.81 | 88.46 | 89.11 | 89.76 | 90.42 | 91.07 | 91.73 | 92.38 | 93.04 | 93.7 | 94.35 | + | 0.18 | 90.11 | 90.72 | 91.36 | 92 | 92.65 | 93.3 | 93.95 | 94.6 | 95.26 | 95.91 | 96.57 | 97.23 | 97.88 | 98.54 | + + +??? note "铂 Pt — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.76 | 0 | 1.52 | 5.37 | 9.25 | 13.15 | 17.09 | 21.06 | + | 0.02 | 4.18 | 5.89 | 7.38 | 11.16 | 14.97 | 18.81 | 22.67 | 26.57 | + | 0.04 | 10.9 | 12.55 | 14.02 | 17.74 | 21.49 | 25.27 | 29.07 | 32.92 | + | 0.06 | 18.48 | 20.09 | 21.53 | 25.2 | 28.91 | 32.63 | 36.39 | 40.18 | + | 0.08 | 27.06 | 28.62 | 30.04 | 33.67 | 37.33 | 41.02 | 44.73 | 48.48 | + | 0.1 | 36.76 | 38.28 | 39.68 | 43.28 | 46.9 | 50.56 | 54.24 | 57.96 | + | 0.12 | 47.73 | 49.21 | 50.61 | 54.18 | 57.78 | 61.4 | 65.06 | 68.76 | + | 0.14 | 60.16 | 61.61 | 63 | 66.54 | 70.13 | 73.74 | 77.38 | 81.06 | + | 0.16 | 74.26 | 75.68 | 77.06 | 80.59 | 84.17 | 87.77 | 91.41 | 95.08 | + | 0.18 | 90.28 | 91.66 | 93.04 | 96.57 | 100.14 | 103.74 | 107.38 | 111.05 | + | 0.2 | 108.48 | 109.85 | 111.22 | 114.75 | 118.33 | 121.94 | 125.58 | 129.26 | + | 0.22 | 129.22 | 130.56 | 131.93 | 135.48 | 139.07 | 142.7 | 146.35 | 150.05 | + | 0.24 | 152.88 | 154.2 | 155.57 | 159.14 | 162.75 | 166.4 | 170.08 | 173.8 | + | 0.26 | 179.94 | 181.23 | 182.61 | 186.2 | 189.84 | 193.52 | 197.24 | 200.98 | + | 0.28 | 210.93 | 212.2 | 213.59 | 217.21 | 220.9 | 224.61 | 228.37 | 232.15 | + | 0.3 | 246.53 | 247.77 | 249.17 | 252.83 | 256.56 | 260.33 | 264.13 | 267.97 | + | 0.32 | 287.51 | 288.74 | 290.14 | 293.85 | 297.64 | 301.46 | 305.32 | 309.21 | + | 0.34 | 334.83 | 336.03 | 337.45 | 341.21 | 345.06 | 348.95 | 352.87 | 356.83 | + | 0.36 | 389.62 | 390.8 | 392.23 | 396.06 | 399.98 | 403.94 | 407.94 | 411.97 | + | 0.38 | 453.28 | 454.44 | 455.89 | 459.79 | 463.78 | 467.83 | 471.9 | 476.02 | + | 0.4 | 527.51 | 528.64 | 530.11 | 534.08 | 538.17 | 542.3 | 546.47 | 550.69 | + + +??? note "NaCl (B1) — Brown (1999)" + + | x = 1−V/V₀ | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | + |---|---|---|---|---|---|---|---|---|---|---| + | 0.3197 | 23.68 | 23.91 | 24.15 | 24.4 | 24.64 | 24.89 | 25.14 | 25.39 | 25.64 | 25.9 | + | 0.3147 | 22.88 | 23.11 | 23.36 | 23.6 | 23.85 | 24.1 | 24.35 | 24.6 | 24.85 | 25.11 | + | 0.31 | 22.1 | 22.34 | 22.58 | 22.83 | 23.08 | 23.33 | 23.58 | 23.83 | 24.09 | 24.34 | + | 0.305 | 21.35 | 21.59 | 21.83 | 22.08 | 22.33 | 22.58 | 22.83 | 23.08 | 23.34 | 23.59 | + | 0.3002 | 20.62 | 20.85 | 21.1 | 21.35 | 21.6 | 21.85 | 22.1 | 22.36 | 22.61 | 22.87 | + | 0.2952 | 19.9 | 20.14 | 20.39 | 20.64 | 20.89 | 21.14 | 21.39 | 21.65 | 21.9 | 22.16 | + | 0.2903 | 19.21 | 19.45 | 19.69 | 19.94 | 20.2 | 20.45 | 20.7 | 20.96 | 21.22 | 21.47 | + | 0.2855 | 18.53 | 18.77 | 19.02 | 19.27 | 19.52 | 19.78 | 20.03 | 20.29 | 20.55 | 20.8 | + | 0.2805 | 17.87 | 18.12 | 18.37 | 18.62 | 18.87 | 19.13 | 19.38 | 19.64 | 19.9 | 20.16 | + | 0.2755 | 17.24 | 17.48 | 17.73 | 17.98 | 18.24 | 18.49 | 18.75 | 19.01 | 19.27 | 19.53 | + | 0.2708 | 16.62 | 16.86 | 17.11 | 17.36 | 17.62 | 17.88 | 18.14 | 18.39 | 18.65 | 18.91 | + | 0.2658 | 16.01 | 16.26 | 16.51 | 16.76 | 17.02 | 17.28 | 17.54 | 17.8 | 18.06 | 18.32 | + | 0.261 | 15.43 | 15.67 | 15.93 | 16.18 | 16.44 | 16.7 | 16.96 | 17.22 | 17.48 | 17.74 | + | 0.2561 | 14.86 | 15.11 | 15.36 | 15.62 | 15.87 | 16.13 | 16.39 | 16.66 | 16.92 | 17.18 | + | 0.2511 | 14.31 | 14.55 | 14.81 | 15.07 | 15.33 | 15.59 | 15.85 | 16.11 | 16.37 | 16.63 | + | 0.2463 | 13.77 | 14.02 | 14.27 | 14.53 | 14.79 | 15.05 | 15.32 | 15.58 | 15.84 | 16.1 | + | 0.2413 | 13.25 | 13.5 | 13.75 | 14.01 | 14.27 | 14.54 | 14.8 | 15.06 | 15.33 | 15.59 | + | 0.2364 | 12.74 | 12.99 | 13.25 | 13.51 | 13.77 | 14.03 | 14.3 | 14.56 | 14.83 | 15.09 | + | 0.2316 | 12.25 | 12.5 | 12.76 | 13.02 | 13.28 | 13.55 | 13.81 | 14.08 | 14.34 | 14.61 | + | 0.2266 | 11.78 | 12.03 | 12.29 | 12.55 | 12.81 | 13.07 | 13.34 | 13.61 | 13.87 | 14.14 | + | 0.2219 | 11.31 | 11.56 | 11.82 | 12.09 | 12.35 | 12.62 | 12.88 | 13.15 | 13.42 | 13.68 | + | 0.2169 | 10.86 | 11.12 | 11.38 | 11.64 | 11.9 | 12.17 | 12.44 | 12.71 | 12.97 | 13.24 | + | 0.2119 | 10.43 | 10.68 | 10.94 | 11.21 | 11.47 | 11.74 | 12.01 | 12.27 | 12.54 | 12.81 | + | 0.2071 | 10 | 10.26 | 10.52 | 10.78 | 11.05 | 11.32 | 11.59 | 11.86 | 12.13 | 12.4 | + | 0.2022 | 9.59 | 9.85 | 10.11 | 10.38 | 10.64 | 10.91 | 11.18 | 11.45 | 11.72 | 11.99 | + | 0.1972 | 9.19 | 9.45 | 9.71 | 9.98 | 10.25 | 10.52 | 10.79 | 11.06 | 11.33 | 11.6 | + | 0.1924 | 8.81 | 9.06 | 9.33 | 9.6 | 9.86 | 10.13 | 10.41 | 10.68 | 10.95 | 11.22 | + | 0.1874 | 8.43 | 8.69 | 8.95 | 9.22 | 9.49 | 9.76 | 10.03 | 10.31 | 10.58 | 10.85 | + | 0.1827 | 8.06 | 8.32 | 8.59 | 8.86 | 9.13 | 9.4 | 9.67 | 9.95 | 10.22 | 10.49 | + | 0.1777 | 7.71 | 7.97 | 8.24 | 8.51 | 8.78 | 9.05 | 9.33 | 9.6 | 9.87 | 10.15 | + | 0.1727 | 7.37 | 7.63 | 7.9 | 8.17 | 8.44 | 8.71 | 8.99 | 9.26 | 9.54 | 9.81 | + | 0.168 | 7.03 | 7.3 | 7.56 | 7.84 | 8.11 | 8.38 | 8.66 | 8.93 | 9.21 | 9.48 | + | 0.163 | 6.71 | 6.97 | 7.24 | 7.51 | 7.79 | 8.06 | 8.34 | 8.61 | 8.89 | 9.17 | + | 0.1582 | 6.39 | 6.66 | 6.93 | 7.2 | 7.48 | 7.75 | 8.03 | 8.31 | 8.58 | 8.86 | + | 0.1532 | 6.09 | 6.35 | 6.63 | 6.9 | 7.17 | 7.45 | 7.73 | 8.01 | 8.28 | 8.56 | + | 0.1483 | 5.79 | 6.06 | 6.33 | 6.61 | 6.88 | 7.16 | 7.44 | 7.72 | 7.99 | 8.27 | + | 0.1435 | 5.5 | 5.77 | 6.04 | 6.32 | 6.6 | 6.88 | 7.15 | 7.43 | 7.71 | 7.99 | + | 0.1336 | 4.95 | 5.22 | 5.5 | 5.78 | 6.06 | 6.33 | 6.62 | 6.9 | 7.18 | 7.46 | + | 0.1238 | 4.44 | 4.71 | 4.99 | 5.26 | 5.55 | 5.83 | 6.11 | 6.39 | 6.67 | 6.96 | + | 0.1141 | 3.95 | 4.22 | 4.5 | 4.78 | 5.07 | 5.35 | 5.63 | 5.92 | 6.2 | 6.49 | + | 0.1043 | 3.49 | 3.77 | 4.05 | 4.33 | 4.62 | 4.9 | 5.19 | 5.47 | 5.76 | 6.04 | + | 0.0944 | 3.07 | 3.34 | 3.62 | 3.91 | 4.19 | 4.48 | 4.77 | 5.05 | 5.34 | 5.63 | + | 0.0846 | 2.66 | 2.94 | 3.22 | 3.51 | 3.8 | 4.08 | 4.37 | 4.66 | 4.95 | 5.24 | + | 0.0749 | 2.28 | 2.56 | 2.85 | 3.13 | 3.42 | 3.71 | 4 | 4.29 | 4.58 | 4.87 | + | 0.0652 | 1.92 | 2.2 | 2.49 | 2.78 | 3.07 | 3.36 | 3.65 | 3.94 | 4.23 | 4.52 | + | 0.0554 | 1.58 | 1.86 | 2.15 | 2.44 | 2.73 | 3.02 | 3.31 | 3.6 | 3.89 | 4.19 | + | 0.0407 | 1.1 | 1.39 | 1.68 | 1.97 | 2.26 | 2.55 | 2.84 | 3.13 | 3.43 | 3.72 | + | 0.026 | 0.67 | 0.95 | 1.24 | 1.53 | 1.82 | 2.12 | 2.41 | 2.7 | 3 | 3.29 | + | 0.0113 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | 2.6 | 2.9 | + | 0.0015 | 0.03 | 0.32 | 0.6 | 0.89 | 1.19 | 1.48 | 1.77 | 2.06 | 2.36 | 2.65 | + | 0 | 0 | | | | | | | | | | + | -0.0035 | -0.09 | 0.2 | 0.49 | 0.78 | 1.07 | 1.36 | 1.65 | 1.95 | 2.24 | 2.53 | + | -0.0132 | | -0.02 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | + | -0.0229 | | | 0.06 | 0.35 | 0.64 | 0.93 | 1.22 | 1.51 | 1.8 | 2.09 | + | -0.0329 | | | -0.13 | 0.15 | 0.44 | 0.73 | 1.02 | 1.31 | 1.6 | 1.89 | + | -0.0426 | | | | -0.03 | 0.25 | 0.54 | 0.83 | 1.11 | 1.4 | 1.69 | + | -0.0524 | | | | | 0.08 | 0.36 | 0.65 | 0.93 | 1.22 | 1.5 | + | -0.0671 | | | | | -0.16 | 0.12 | 0.4 | 0.68 | 0.96 | 1.25 | + | -0.0818 | | | | | | -0.1 | 0.17 | 0.45 | 0.73 | 1.01 | + | -0.1013 | | | | | | | -0.09 | 0.18 | 0.46 | 0.73 | + | -0.121 | | | | | | | | -0.05 | 0.22 | 0.48 | + | -0.1405 | | | | | | | | | 0.01 | 0.27 | + | -0.1602 | | | | | | | | | -0.18 | 0.08 | + | -0.1699 | | | | | | | | | | -0.01 | + + +??? note "NaCl (B1) — Skelton et al. (1984)" + + | x = 1−a/a₀ | 0 K | 40 K | 60 K | 80 K | 100 K | 120 K | 140 K | 160 K | 200 K | 250 K | 298 K | + |---|---|---|---|---|---|---|---|---|---|---|---| + | 0 | | | | | | | | | | | 0 | + | 0.002 | | | | | | | | | | 0.009 | 0.144 | + | 0.004 | | | | | | | | | 0.022 | 0.16 | 0.294 | + | 0.006 | | | | | | | 0.023 | 0.072 | 0.175 | 0.313 | 0.447 | + | 0.008 | 0.012 | 0.016 | 0.032 | 0.06 | 0.096 | 0.137 | 0.183 | 0.231 | 0.334 | 0.472 | 0.606 | + | 0.01 | 0.178 | 0.183 | 0.198 | 0.225 | 0.262 | 0.302 | 0.348 | 0.396 | 0.499 | 0.636 | 0.77 | + | 0.012 | 0.349 | 0.353 | 0.368 | 0.395 | 0.431 | 0.471 | 0.516 | 0.564 | 0.667 | 0.804 | 0.938 | + | 0.016 | 0.707 | 0.71 | 0.725 | 0.751 | 0.786 | 0.825 | 0.871 | 0.918 | 1.02 | 1.157 | 1.291 | + | 0.02 | 1.087 | 1.091 | 1.104 | 1.13 | 1.164 | 1.203 | 1.248 | 1.295 | 1.397 | 1.533 | 1.667 | + | 0.024 | 1.49 | 1.493 | 1.506 | 1.531 | 1.565 | 1.603 | 1.647 | 1.695 | 1.796 | 1.931 | 2.065 | + | 0.028 | 1.919 | 1.921 | 1.933 | 1.957 | 1.99 | 2.028 | 2.072 | 2.119 | 2.219 | 2.355 | 2.488 | + | 0.032 | 2.373 | 2.375 | 2.386 | 2.409 | 2.442 | 2.479 | 2.522 | 2.569 | 2.669 | 2.804 | 2.937 | + | 0.036 | 2.854 | 2.855 | 2.866 | 2.889 | 2.92 | 2.957 | 3 | 3.046 | 3.145 | 3.28 | 3.413 | + | 0.04 | 3.364 | 3.365 | 3.376 | 3.397 | 3.427 | 3.464 | 3.506 | 3.552 | 3.651 | 3.785 | 3.918 | + | 0.044 | 3.904 | 3.905 | 3.915 | 3.935 | 3.965 | 4.001 | 4.043 | 4.088 | 4.187 | 4.321 | 4.453 | + | 0.048 | 4.476 | 4.477 | 4.486 | 4.506 | 4.535 | 4.57 | 4.612 | 4.657 | 4.755 | 4.888 | 5.02 | + | 0.052 | 5.081 | 5.082 | 5.09 | 5.109 | 5.138 | 5.172 | 5.214 | 5.258 | 5.355 | 5.488 | 5.62 | + | 0.056 | 5.721 | 5.722 | 5.73 | 5.748 | 5.776 | 5.81 | 5.85 | 5.895 | 5.991 | 6.124 | 6.255 | + | 0.06 | 6.4 | 6.399 | 6.407 | 6.424 | 6.451 | 6.485 | 6.525 | 6.569 | 6.665 | 6.797 | 6.928 | + | 0.064 | 7.117 | 7.117 | 7.124 | 7.14 | 7.166 | 7.199 | 7.239 | 7.282 | 7.378 | 7.509 | 7.64 | + | 0.068 | 7.875 | 7.875 | 7.881 | 7.897 | 7.923 | 7.955 | 7.994 | 8.037 | 8.132 | 8.263 | 8.393 | + | 0.072 | 8.677 | 8.676 | 8.682 | 8.697 | 8.722 | 8.753 | 8.792 | 8.835 | 8.929 | 9.059 | 9.189 | + | 0.076 | 9.524 | 9.523 | 9.528 | 9.543 | 9.567 | 9.598 | 9.636 | 9.678 | 9.771 | 9.901 | 10.031 | + | 0.08 | 10.419 | 10.418 | 10.423 | 10.437 | 10.46 | 10.49 | 10.528 | 10.57 | 10.662 | 10.792 | 10.921 | + | 0.084 | 11.365 | 11.363 | 11.368 | 11.381 | 11.403 | 11.433 | 11.47 | 11.511 | 11.603 | 11.732 | 11.861 | + | 0.088 | 12.364 | 12.362 | 12.366 | 12.379 | 12.4 | 12.43 | 12.466 | 12.507 | 12.598 | 12.726 | 12.855 | + | 0.092 | 13.421 | 13.418 | 13.422 | 13.434 | 13.455 | 13.483 | 13.52 | 13.56 | 13.65 | 13.778 | 13.906 | + | 0.096 | 14.535 | 14.533 | 14.536 | 14.547 | 14.567 | 14.595 | 14.631 | 14.671 | 14.76 | 14.887 | 15.015 | + | 0.1 | 15.713 | 15.71 | 15.713 | 15.723 | 15.742 | 15.77 | 15.805 | 15.844 | 15.933 | 16.06 | 16.187 | + | 0.104 | 16.956 | 16.953 | 16.956 | 16.965 | 16.984 | 17.011 | 17.045 | 17.084 | 17.173 | 17.298 | 17.425 | + | 0.108 | 18.268 | 18.264 | 18.266 | 18.275 | 18.293 | 18.32 | 18.354 | 18.392 | 18.48 | 18.604 | 18.731 | + | 0.112 | 19.653 | 19.65 | 19.651 | 19.66 | 19.677 | 19.703 | 19.736 | 19.774 | 19.861 | 19.985 | 20.111 | + | 0.116 | 21.115 | 21.111 | 21.112 | 21.12 | 21.136 | 21.162 | 21.195 | 21.232 | 21.318 | 21.441 | 21.567 | + | 0.12 | 22.658 | 22.654 | 22.655 | 22.662 | 22.678 | 22.703 | 22.735 | 22.772 | 22.857 | 22.98 | 23.105 | + | 0.124 | 24.286 | 24.281 | 24.282 | 24.289 | 24.304 | 24.328 | 24.36 | 24.396 | 24.48 | 24.602 | 24.727 | + | 0.126 | 25.134 | 25.129 | 25.13 | 25.136 | 25.15 | 25.174 | 25.206 | 25.242 | 25.326 | 25.448 | 25.572 | + | 0.128 | 26.003 | 25.999 | 25.999 | 26.005 | 26.019 | 26.043 | 26.074 | 26.11 | 26.194 | 26.315 | 26.439 | + | 0.13 | 26.898 | 26.893 | 26.894 | 26.899 | 26.913 | 26.936 | 26.968 | 27.003 | 27.086 | 27.207 | 27.331 | + | 0.132 | 27.816 | 27.811 | 27.811 | 27.816 | 27.83 | 27.853 | 27.884 | 27.919 | 28.002 | 28.122 | 28.246 | + | 0.134 | 28.76 | 28.755 | 28.755 | 28.759 | 28.773 | 28.796 | 28.826 | 28.861 | 28.944 | 29.064 | 29.187 | + | 0.136 | 29.729 | 29.723 | 29.723 | 29.728 | 29.741 | 29.763 | 29.793 | 29.828 | 29.91 | 30.03 | 30.153 | + | 0.138 | 30.723 | 30.718 | 30.718 | 30.722 | 30.735 | 30.757 | 30.787 | 30.821 | 30.903 | 31.022 | 31.145 | + + +??? note "铼 Re — Zha et al. (2004)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---| + | 0 | 0 | 1.31 | 4.81 | 8.54 | 12.42 | 16.34 | 20.26 | + | 0.01 | 3.7 | 5.02 | 8.53 | 12.25 | 16.09 | 19.98 | 23.86 | + | 0.02 | 7.61 | 8.94 | 12.46 | 16.16 | 19.97 | 23.82 | 27.67 | + | 0.03 | 11.74 | 13.07 | 16.6 | 20.29 | 24.07 | 27.88 | 31.69 | + | 0.04 | 16.11 | 17.45 | 20.98 | 24.64 | 28.39 | 32.16 | 35.93 | + | 0.05 | 20.73 | 22.07 | 25.61 | 29.24 | 32.96 | 36.68 | 40.41 | + | 0.06 | 25.61 | 26.95 | 30.49 | 34.1 | 37.78 | 41.46 | 45.14 | + | 0.07 | 30.77 | 32.11 | 35.65 | 39.23 | 42.87 | 46.5 | 50.14 | + | 0.08 | 36.23 | 37.57 | 41.11 | 44.64 | 48.24 | 51.83 | 55.42 | + | 0.09 | 42 | 43.35 | 46.87 | 50.37 | 53.93 | 57.47 | 61 | + | 0.1 | 48.11 | 49.46 | 52.96 | 56.42 | 59.93 | 63.42 | 66.91 | + | 0.11 | 54.58 | 55.92 | 59.41 | 62.82 | 66.28 | 69.72 | 73.15 | + | 0.12 | 61.43 | 62.76 | 66.23 | 69.58 | 73 | 76.39 | 79.76 | + | 0.13 | 68.68 | 70 | 73.44 | 76.74 | 80.11 | 83.44 | 86.75 | + | 0.14 | 76.36 | 77.68 | 81.07 | 84.32 | 87.63 | 90.9 | 94.16 | + | 0.15 | 84.49 | 85.8 | 89.16 | 92.33 | 95.59 | 98.81 | 102 | + | 0.16 | 93.12 | 94.41 | 97.72 | 100.82 | 104.02 | 107.18 | 110.31 | + | 0.17 | 102.27 | 103.54 | 106.79 | 109.82 | 112.96 | 116.06 | 119.12 | + | 0.18 | 111.97 | 113.23 | 116.41 | 119.35 | 122.43 | 125.46 | 128.46 | + | 0.19 | 122.26 | 123.5 | 126.61 | 129.45 | 132.47 | 135.44 | 138.37 | + | 0.2 | 133.19 | 134.4 | 137.42 | 140.17 | 143.12 | 146.03 | 148.89 | + + +??? note "氩 Ar — Ross et al. (1986)（273 K 等温线；摩尔体积→压力）" + + | Vₘ [cm³/mol] | P [GPa] (273 K) | + |---|---| + | 19 | 1.6 | + | 18 | 2.1 | + | 17 | 2.8 | + | 16 | 3.8 | + | 15 | 5.3 | + | 14 | 7.5 | + | 13 | 10.7 | + | 12 | 15.5 | + | 11 | 22.9 | + | 10 | 34.7 | + | 9 | 54 | + | 8 | 86.8 | + | 7 | 145.3 | + | 6 | 256 | + | 5 | 484.1 | + | 4.5 | 689.2 | + + +??? note "铅 Pb — Strässle et al. (2014)（温度相关参数表）" + + a₀(T), B(T), B′(T) 按温度 T 线性插值后，代入 Vinet 状态方程求解。 + + **体积模量数表** + + | T [K] | B [GPa] | B′ | + |---|---|---| + | 0 | 48.3298 | 5.4511 | + | 20 | 48.2387 | 5.4542 | + | 40 | 47.9462 | 5.4644 | + | 60 | 47.5019 | 5.4801 | + | 80 | 47 | 5.4979 | + | 100 | 46.4875 | 5.5165 | + | 120 | 45.9743 | 5.5353 | + | 140 | 45.4578 | 5.5545 | + | 160 | 44.9356 | 5.5742 | + | 180 | 44.4073 | 5.5945 | + | 200 | 43.8743 | 5.6152 | + | 220 | 43.3386 | 5.6364 | + | 240 | 42.8019 | 5.658 | + | 260 | 42.2659 | 5.6799 | + | 280 | 41.7317 | 5.7021 | + | 300 | 41.2 | 5.7245 | + + **常压晶格常数数表** + + | T [K] | a₀ [Å] | + |---|---| + | 0 | 4.91366 | + | 5 | 4.9137 | + | 10 | 4.91378 | + | 15 | 4.91391 | + | 20 | 4.9141 | + | 25 | 4.91436 | + | 30 | 4.91469 | + | 35 | 4.91508 | + | 40 | 4.91552 | + | 45 | 4.91601 | + | 50 | 4.91654 | + | 55 | 4.9171 | + | 60 | 4.91768 | + | 65 | 4.91828 | + | 70 | 4.9189 | + | 75 | 4.91952 | + | 80 | 4.92014 | + | 85 | 4.92077 | + | 90 | 4.9214 | + | 95 | 4.92203 | + | 100 | 4.92267 | + | 105 | 4.9233 | + | 110 | 4.92394 | + | 115 | 4.92457 | + | 120 | 4.92521 | + | 125 | 4.92585 | + | 130 | 4.9265 | + | 135 | 4.92714 | + | 140 | 4.92779 | + | 145 | 4.92844 | + | 150 | 4.92909 | + | 155 | 4.92975 | + | 160 | 4.93041 | + | 165 | 4.93108 | + | 170 | 4.93174 | + | 175 | 4.93241 | + | 180 | 4.93308 | + | 185 | 4.93376 | + | 190 | 4.93444 | + | 195 | 4.93511 | + | 200 | 4.9358 | + | 205 | 4.93648 | + | 210 | 4.93717 | + | 215 | 4.93785 | + | 220 | 4.93854 | + | 225 | 4.93923 | + | 230 | 4.93993 | + | 235 | 4.94062 | + | 240 | 4.94131 | + | 245 | 4.94201 | + | 250 | 4.9427 | + | 255 | 4.9434 | + | 260 | 4.9441 | + | 265 | 4.9448 | + | 270 | 4.9455 | + | 275 | 4.94619 | + | 280 | 4.94689 | + | 285 | 4.9476 | + | 290 | 4.9483 | + | 295 | 4.949 | + | 300 | 4.9497 | + | 305 | 4.9504 | + | 310 | 4.9511 | + diff --git a/docs/src/zh-Hans/6-fitting-diffraction-peaks.md b/docs/src/zh-Hans/6-fitting-diffraction-peaks.md new file mode 100644 index 0000000..18d65ae --- /dev/null +++ b/docs/src/zh-Hans/6-fitting-diffraction-peaks.md @@ -0,0 +1,133 @@ + +# 衍射峰拟合 + +`Fitting diffraction peaks` 工具会用合适的函数对衍射谱图中的峰进行拟合，从每个峰位置 2θ 求出晶面间距（d 值），并通过最小二乘法精修晶格常数。可从主窗口的工具栏启动此工具。 + +![衍射峰拟合窗口全貌](../assets/cap-zh-Hans-auto/FormFitting.png) + +## 基本操作流程 + +1. 在晶体列表中选择目标晶体（在多谱图模式下，还需选择要处理的谱图）。 +2. 在主窗口中用鼠标拖动衍射线，使其尽量与测量峰重合。 +3. 从衍射峰列表（带复选框的列表）中选择要拟合的衍射线指数。 +4. 一旦选中了足够多的独立指数，使最小二乘法计算可解，右下方的 `Optimized cell constants`（优化后的晶胞参数）面板中就会显示最可几的晶格常数及其误差。 +5. 按下 `Apply to the crystal`（应用到所选晶体）按钮，将精修得到的晶格常数写回主程序中的晶体。 + +!!! note "晶体的勾选与选择" + 该晶体列表与主窗口中的列表内容一致。要使拟合生效，目标晶体必须同时处于“勾选”和“选中”状态。 + +## 晶体列表 + +![晶体列表](../assets/cap-zh-Hans-auto/FormFitting.groupBox1.png) + +窗口左上方的晶体列表中包含与主窗口相同的晶体。在此勾选并选中的晶体即为拟合对象。详情参见[晶体参数](3-crystal-parameter.md)。 + +## 衍射峰列表 + +![衍射峰列表](../assets/cap-zh-Hans-auto/FormFitting.groupBox5.png) + +此处列出所选晶体的衍射线。勾选某一行的复选框，即可将该衍射线设为拟合对象。列表包含如下各列。 + +| 列 | 内容 | +| --- | --- | +| `Check` | 是否将该衍射线纳入拟合 | +| `PeakColor` | 显示颜色 | +| `Crystal` | 晶体名称 | +| `HKL` | 反射指数 | +| `Calc X` | 计算得到的衍射线位置 | +| `Func` | 所使用的峰函数 | +| `X` | 拟合得到的峰位置 | +| `X Err` | 峰位置的误差 | +| `FWHM` | 半高全宽 | +| `Intensity` | 峰强度 | +| `Weight` | 最小二乘拟合中的权重 | +| `R` | 拟合的残差指标 | + +列表下方的按钮用于导出结果。 + +- `Copy to clipborad`：将表格内容复制到剪贴板，可直接粘贴到 Excel 等软件中。 +- `Save as CSV`：将表格内容保存为 `.csv` 文件。`Effective digit` 用于设置小数位数。 +- `Clear peaks`：清除拟合结果。 + +## Fitting option（拟合选项） + +![拟合选项](../assets/cap-zh-Hans-auto/FormFitting.groupBox3.png) + +在此对拟合峰形时使用的详细参数进行设置。 + +### Search Range / Initial FWHM + +![Search Range 与 Initial FWHM](../assets/cap-zh-Hans-auto/FormFitting.groupBox3.groupBox2.png) + +- `Search Range`（搜索范围）：设置进行拟合的范围。即以计算得到的衍射线位置为中心、上下各 ±Search Range 的区间，作为该峰的拟合对象范围。 +- `Initial FWHM`（初始半高全宽）：指定峰形函数的初始半高全宽，作为最小二乘收敛的初始值使用。 + +按下 `Apply to all`（应用到全部）按钮，可将当前设置一次性应用到所有衍射线。 + +### Peak function（峰函数） + +选择用于拟合的峰函数。 + +| 峰函数 | 内容 | +| --- | --- | +| `Simple Search` | 不进行函数拟合，而是将计算得到的衍射线位置 ±Search Range 范围内强度最强的点识别为峰位置。 | +| `Symmetric Pseudo Voigt` | 用左右对称的伪 Voigt 函数进行拟合。 | +| `Symmetric Pearson VII` | 用左右对称的 Pearson VII 函数进行拟合。 | +| `Split Pseudo Voigt` | 用左右非对称（分裂型）的伪 Voigt 函数进行拟合。 | +| `Split Pearson VII` | 用左右非对称（分裂型）的 Pearson VII 函数进行拟合。 | + +!!! tip "推荐的函数" + 如无特殊理由，推荐使用稳定性更佳的 `Symmetric Pseudo Voigt`。 + +伪 Voigt 函数是高斯函数 \(G(x)\) 与洛伦兹函数 \(L(x)\) 按混合参数 \(\eta\) 线性组合而成，表达式为： + +$$ +\mathrm{pV}(x) = \eta\, L(x) + (1-\eta)\, G(x), \qquad 0 \le \eta \le 1 +$$ + +其中 \(\eta\) 为洛伦兹分量所占的比例。分裂（Split）型通过在峰位置左右分别独立设定半高全宽等参数，来表现非对称的峰形。 + +### Pattern Decomposition（图谱分解） + +![图谱分解](../assets/cap-zh-Hans-auto/FormFitting.groupBox3.flowLayoutPanelPatternDecomposition.png) + +当所选的两条或更多衍射线的 Search Range 存在重叠时，此选项用于选择是否进行图谱分解（对重叠的多个峰进行同时拟合）。 + +- `in each crystal`（对每个晶体）：对每个晶体分别独立地进行图谱分解。 +- `between crystals`（对所有晶体）：跨所有晶体进行图谱分解。 + +## Optimized cell constants（优化后的晶胞参数） + +![优化后的晶胞参数面板](../assets/cap-zh-Hans-auto/FormFitting.groupBox4.png) + +一旦选中了足够多的独立指数，使最小二乘法计算可解，此面板即会显示最可几的晶格常数 \(a, b, c, \alpha, \beta, \gamma\) 及体积 \(V\)，并各自附带误差（`±`）。 + +!!! note "关于 NA 显示" + 当自由度不足时——即拟合峰数与自由度相等，或某个晶格常数没有自由度时——将显示 `NA` 以代替误差值。选择足够多的独立反射后，误差即可被计算出来。 + +- `Apply to the crystal`（应用到所选晶体）：将精修得到的晶格常数写回主程序中所选的晶体。 +- `Copy to Clipboard`（复制到剪贴板）：将优化后的晶格常数复制到剪贴板。 +- `Reset take off angle`（重置出射角）：重置出射角。 + +## Remove fitted peaks（移除已拟合的峰） + +此功能会从谱图中减去已拟合的峰，并将残差谱图作为新谱图输出。在 `New profile name`（新谱图名称）中输入目标名称，然后按下 `Remove fitted peaks`（移除已拟合的峰）按钮即可执行相减操作。该功能便于检查背景或重叠峰的分离情况。 + +## 关联工具（Send d-values） + +按下 `Send d-values to CellFinder && AtomicPositionFinder` 按钮，可将拟合得到的晶面间距（d 值）发送给以下分析工具，这些工具同样可从工具栏启动。 + +### Cell Finder + +![Cell Finder](../assets/cap-zh-Hans-auto/FormCellFinder.png) + +`Cell Finder` 会根据一组测得的峰位置（d 值列表），反向搜索能够解释这些位置的晶胞（晶格常数），用于对未知样品进行指标化。 + +### Atomic Position Finder + +![Atomic Position Finder](../assets/cap-zh-Hans-auto/FormAtomicPositionFinder.png) + +`Atomic Position Finder` 会根据观测反射的强度等量，搜索晶体结构中的原子位置。 + +!!! tip "鉴定未知样品" + 用 `Cell Finder` 确定晶格常数后，将该晶体注册到晶体列表中，即可用本工具的最小二乘拟合进一步精修晶格常数。 diff --git a/docs/src/zh-Hans/7-sequential-analysis.md b/docs/src/zh-Hans/7-sequential-analysis.md new file mode 100644 index 0000000..69db7c5 --- /dev/null +++ b/docs/src/zh-Hans/7-sequential-analysis.md @@ -0,0 +1,121 @@ + +# 连续分析 + +![连续分析窗口全貌](../assets/cap-zh-Hans-auto/FormSequentialAnalysis.png) + +`连续分析` (Sequential Analysis) 是一个工具，它会对已载入的大量谱图依次执行相同的峰拟合，并按量将结果汇总输出。它专为在温度、压力、时间等条件变化的过程中获取的一系列谱图而设计：一次性处理整个序列，并在各自的选项卡中，以表格形式收集每条衍射线的 2θ、晶面间距(d值)、半高宽 (FWHM)、强度、晶胞参数、压力以及 Singh 方程 (单轴应力/晶格应变分析) 的结果。 + +使用主窗口工具栏上的 `连续分析` 按钮可以打开和关闭此窗口。 + +!!! note "与[衍射峰拟合](6-fitting-diffraction-peaks.md)共享" + 连续分析与 `Fitting diffraction peaks` 窗口共享拟合设置。请先打开 `Fitting diffraction peaks` 窗口，选择目标晶体，并勾选要拟合的衍射线 (峰)。如果按下 `执行` 时尚未完成这些准备，将弹出提示信息告知你进行设置。 + +## 基本流程 + +1. 载入在条件变化过程中测得的整个系列谱图 (至少需要四个谱图)。 +2. 打开[衍射峰拟合](6-fitting-diffraction-peaks.md)窗口，选择目标晶体，并勾选要分析的衍射线。在该窗口中设置的拟合函数和搜索范围会被连续分析重复使用。 +3. 根据需要设置起始编号、循环、容差系数以及自动保存选项 (见下文)。 +4. 按下 `执行`。已载入的每个谱图会依次被激活，执行最小二乘法拟合，结果累积到各个选项卡中。 +5. 检查每个选项卡的内容，并通过 `复制` 或 `保存` 将数据导入电子表格软件 (如 Excel)。 + +窗口底部的状态栏会以 `... % completed. Elapsed time: ... sec` 的形式显示进度和已用时间。解析完成后，2θ、晶面间距(d值)、半高宽和强度的结果会一并复制到剪贴板。 + +!!! tip "每个谱图拟合两次" + 为了获得稳定的收敛结果，每个谱图在结果被记录之前会执行两次最小二乘法拟合。 + +## 分析选项 + +`执行` 按钮周围的控件用于控制分析范围以及异常值的处理方式。 + +| 选项 | 说明 | +| --- | --- | +| `从指定编号的谱图开始分析 (注: 首个为 0)` | 勾选后，将从右侧数值框中指定的谱图编号开始分析，而不是从第一个谱图开始。第一个谱图的编号为 0。 | +| `循环` | 在指定起始编号的情况下，到达末尾后会继续处理之前被跳过的较早谱图 (0 … 起始编号 − 1)，循环回绕以分析整个序列。仅当起始编号选项启用时可用。 | +| `容差系数 (连续分析时若体积变化超过该值则输出 NaN)` | 勾选后，当精修得到的晶胞体积相对初始值的变化超过右侧数值 (%) 时，将拒绝该次拟合 (该行输出 `NaN`)。这可以自动剔除因拟合失败而产生的异常值。 | + +## 输出选项卡 + +每个选项卡对应一个输出量的表格。每一行对应一个谱图 (谱图名)，每一列对应一条被选中的衍射线 (hkl 指数，或对于 flexible crystal 显示为 `Peak No.`)。表格以制表符分隔的文本形式保存，在你执行 `复制` 或 `保存` 时会转换为逗号分隔值 (CSV)。 + +### 2θ (°) + +![2θ 选项卡](../assets/cap-zh-Hans-auto/FormSequentialAnalysis.tabControl.tabPage2theta.png) + +每个谱图、每条衍射线拟合得到的峰位置，以 2θ (度) 表示。 + +### 晶面间距(d值) (Å) + +![晶面间距选项卡](../assets/cap-zh-Hans-auto/FormSequentialAnalysis.tabControl.tabPageDspacing.png) + +由各峰位置计算得到的面间距 d，单位为 Å。它由波长和 2θ 通过 \( d = \dfrac{\lambda}{2\sin\theta} \) 求得。 + +### FWHM (deg.) + +![FWHM 选项卡](../assets/cap-zh-Hans-auto/FormSequentialAnalysis.tabControl.tabPageFWHM.png) + +各峰的半高宽 (FWHM)，以 2θ 度数表示，可用于追踪峰宽的变化。 + +### 强度 + +![强度选项卡](../assets/cap-zh-Hans-auto/FormSequentialAnalysis.tabControl.tabPageIntensity.png) + +各峰的积分强度 (面积)，可用于追踪伴随相变或织构变化而产生的强度变化。 + +### 晶胞参数 (Å, °) + +![晶胞参数选项卡](../assets/cap-zh-Hans-auto/FormSequentialAnalysis.tabControl.tabPageCellConstants.png) + +每个谱图精修得到的晶胞体积 `V`、晶胞边长 `A`、`B`、`C` (Å)、轴角 `Alpha`、`Beta`、`Gamma` (°)，以及各自的估计误差 (`_err` 列)。 + +### 压力 (GPa) + +![压力选项卡](../assets/cap-zh-Hans-auto/FormSequentialAnalysis.tabControl.tabPagePressure.png) + +利用[状态方程](5-equation-of-states.md)由各谱图的晶胞参数导出的压力。当在 `Equation of State` 窗口中选择了压力标准物质 (如 Gold、Pt、NaCl (B1/B2)、MgO、Corundum、Ar、Re、Mo 或 Pb) 时，每位研究者 (每个已报道的标度) 对应一列。未选择标准物质时，压力由目标晶体所指定的状态方程计算得到。 + +### Singh 方程 + +![Singh 方程选项卡](../assets/cap-zh-Hans-auto/FormSequentialAnalysis.tabControl.tabPageSingh.png) + +Singh 单轴应力/晶格应变分析的结果。每个谱图名末尾的数字被解释为方位角 \( \psi \) (度)，对于每个反射，方位角与 d 值的关系通过最小二乘法 (Levenberg–Marquardt) 进行拟合。对每个反射，得到无应力晶面间距 `d0`、最大应变方位角 `Ψmax`，以及与应力成正比的量 `t/6Ghkl` (差应力 \( t \) 与剪切模量 \( G_{hkl} \) 之比)。拟合曲线也会绘制在该选项卡的图表中。 + +!!! note "Singh 方程的适用条件" + 此选项卡仅对谱图名以 `...-whole` 结尾的“应力分析模式”序列生效。每个谱图名末尾必须带有方位角作为结尾标记 (例如 `...-30`)。对于普通序列，此选项卡不会更新。 + +Singh 方程所表示的方位角相关晶面间距近似为 + +$$ d(\psi) = d_0 \left[ 1 + \alpha - 3\,\alpha \left( 1 - \frac{\lambda^2}{4 d^2} \right) \cos^2(\psi - \psi_{\max}) \right] $$ + +其中 \( \alpha \) 对应 `t/6Ghkl`，\( \psi_{\max} \) 为最大应变的方位角。 + +## 导出结果 + +| 操作 | 说明 | +| --- | --- | +| `复制` | 将当前显示的选项卡内容以 CSV (逗号分隔) 格式复制到剪贴板。 | +| `保存` | 将当前显示的选项卡内容保存为 CSV 文件 (文件名在对话框中选择)。 | + +### 自动保存 + +每个选项卡都有一个 `自动保存` 复选框，勾选后会在 `执行` 完成后自动将对应的量写入 CSV 文件。目标文件夹显示在 `保存目录` 中，通过 `设置` 按钮选择。文件名由谱图名的公共部分构成，并按量附加不同后缀: `_2theta.csv`、`_d.csv`、`_fwhm.csv`、`_intensity.csv`、`_cell.csv`、`_pressure.csv` 或 `_Singh.csv`。 + +!!! tip "设置目标文件夹" + 如果勾选了自动保存但尚未设置目标文件夹 (该文件夹不存在)，则按下 `执行` 时会打开文件夹选择对话框。 + +## 从宏中使用 + +连续分析的每一项输出也可以从宏 (Python 脚本) 中获取。它们对应[宏](8-macro.md)中的 `PDI.Sequential` 类。 + +| 宏函数 | 对应的选项卡 | +| --- | --- | +| `PDI.Sequential.Open()` / `Close()` | 打开/关闭窗口 | +| `PDI.Sequential.Execute()` | 执行连续分析 | +| `PDI.Sequential.GetCSV_2theta()` | 2θ | +| `PDI.Sequential.GetCSV_D()` | 晶面间距(d值) | +| `PDI.Sequential.GetCSV_FWHM()` | FWHM | +| `PDI.Sequential.GetCSV_Intensity()` | 强度 | +| `PDI.Sequential.GetCSV_CellConstants()` | 晶胞参数 | +| `PDI.Sequential.GetCSV_Pressure()` | 压力 | +| `PDI.Sequential.GetCSV_Singh()` | Singh 方程 | + +每个 `GetCSV_...()` 都会以 CSV 字符串的形式返回对应选项卡的内容。`PDI.Sequential.Directory` 可获取/设置目标文件夹，将其与 `PDI.File.SaveText(...)` 结合使用即可将结果写入文件。详情请参阅[宏](8-macro.md)。 diff --git a/docs/src/zh-Hans/8-macro.md b/docs/src/zh-Hans/8-macro.md new file mode 100644 index 0000000..07cb574 --- /dev/null +++ b/docs/src/zh-Hans/8-macro.md @@ -0,0 +1,247 @@ + +# 宏 + +PDIndexer 的大多数操作都可以通过**宏**功能实现自动化。宏是使用 [IronPython](https://ironpython.net/)（在 .NET 上运行的 Python 实现）编写的 Python 脚本，在专用的宏编辑器窗口中编辑和执行。可用于自动化重复性任务、批量处理多个文件，以及批量导出结果到 CSV 或图像文件。 + +![宏编辑器窗口](../assets/cap-zh-Hans-auto/FormMacro.png) + +!!! note "Python 基础知识" + 宏可以直接使用标准的 Python 语法（`for` 循环、`if`/`else`、列表、函数等）。本页不对 Python 语言本身进行说明。PDIndexer 特有的功能通过下文所述的 `PDI` 对象调用。 + +## 打开宏编辑器 + +在主窗口的菜单栏中选择**宏 → 编辑器**，即可打开宏编辑器窗口（标题为 `Macro`）。 + +在编辑器中创建并保存的宏，也会以名称形式列在**宏**菜单下，因此可以直接从菜单运行。宏列表会在 PDIndexer 退出时自动保存，并在下次启动时恢复。 + +## 编辑器窗口的布局 + +编辑器窗口由以下部分组成。 + +| 部分 | 说明 | +| --- | --- | +| 宏列表（左侧） | 已保存宏名称的列表。点击某一项可将该宏加载到右侧的编辑器中。 | +| 代码编辑器（中央） | 输入 Python 脚本的区域。支持行号栏、自动缩进、输入补全（自动完成）以及函数提示。 | +| 函数参考表 | 列出 `PDI` 下所有可用函数的表格。双击单元格可将该函数名插入到光标所在位置的代码中。 | +| 调试面板（右侧） | 在单步执行过程中显示当前时刻的变量名和值。 | +| 状态栏 | 显示当前光标位置（`Line` / `Col`）。 | + +### 列表操作按钮 + +使用以下按钮编辑宏列表。 + +| 按钮 | 操作 | +| --- | --- | +| `Add` | 将当前代码以名称框中输入的名称添加到列表中（若同名已存在，会提示是否覆盖）。 | +| `Replace` | 用当前代码替换列表中所选中的宏。 | +| `Delete` | 从列表中删除所选中的宏。 | +| `↑` / `↓` | 在列表内上移或下移所选中的宏。 | +| `显示示例` | 切换内置示例宏（见下文）的显示。 | + +!!! tip "保存与加载" + 宏可以保存为独立的 `.mcr` 文件，也可以从中加载。将 `.mcr` 文件拖放到编辑器窗口即可加载其内容。编辑后按 `Ctrl+S` 会覆盖保存当前选中的宏。 + +## 运行宏 + +使用代码编辑器下方的按钮运行宏。 + +| 按钮 | 操作 | +| --- | --- | +| `Run macro` | 正常运行宏，直至结束。 | +| `Step by step` | 逐行执行宏。每行执行前会暂停，并在右侧的调试面板中显示当前的变量值。 | +| `Next step (F10)` | 在单步执行过程中前进到下一行（也可使用 `F10` 键）。 | +| `Stop` | 中止执行。中止操作仅在 `Step by step` 执行期间有效。 | + +!!! warning "无法使用 print()" + 宏编辑器没有标准输出控制台，因此不会显示 `print()` 的输出。若要查看变量的值，请使用 `Step by step` 模式运行宏，并在调试面板中观察值的变化。 + +### 示例宏 + +勾选 `显示示例` 按钮后，列表中会显示内置的示例宏（只读）。示例会以当前 UI 语言（英语／日语）显示。可将其作为编写自己宏的参考。内置示例包括： + +| 名称 | 内容 | +| --- | --- | +| 01. Basic loop and if | `for` 循环与 `if`/`else` 的基础用法 | +| 02. Math functions | 使用 `math` 模块（`pi`、`sin`、`sqrt`、`exp`、`log` 等） | +| 03. Drawing view setup | 使用 `PDI.Drawing.SetBounds` 设置显示范围 | +| 04. Load profiles and crystals | `PDI.File.ReadProfiles` / `ReadCrystals` | +| 05. Inspect crystal cell constants | 通过 `PDI.Crystal` 读取晶格常数、体积和压力 | +| 06. Scan crystal list | 遍历 `PDI.CrystalList` 中的全部晶体 | +| 07. Average multiple profiles | `PDI.ProfileOperator.Average` | +| 08. Fitting workflow | 完整的 `PDI.Fitting` 流程 | +| 09. Sequential analysis and export | 运行 `PDI.Sequential` 并导出 CSV | +| 10. Save metafile series per profile | 为每个谱图批量保存 EMF | + +!!! note "math 模块已预先导入" + 编辑器启动时会自动执行 `import math`，因此无需显式的 `import` 语句即可直接使用 `math` 模块，例如 `math.sqrt(2)`。 + +--- + +## 函数参考 + +所有 PDIndexer 特有的功能均通过根对象 `PDI` 下的各个类调用。`PDI` 在宏作用域中已经可用，因此无需 `import`。 + +以下各表均从源代码中的 `[Help]` 属性转录而来。相同的列表也出现在编辑器窗口内的函数参考表，以及[网络手册第 6 章](https://yseto.net/soft/pdi/pdi_06)中。 + +!!! note "记法说明" + 在签名列中，`(get/set)` 表示可读写属性，`(get)` 表示只读属性。带有 `= value` 的参数为默认参数，可以省略。 + +### PDI（根对象） + +| 成员 | 签名 | 说明 | +| --- | --- | --- | +| `Sleep` | `Sleep(int millisec)` | 将宏的执行暂停指定的毫秒数。 | +| `Obj` | `Obj (get/set)` | 获取／设置从其他程序传入的对象（进程间参数）。 | + +### PDI.File — 文件输入输出 + +| 成员 | 签名 | 说明 | +| --- | --- | --- | +| `GetDirectoryPath` | `GetDirectoryPath(string filename = "")` | 获取目录路径（末尾带反斜杠）。若省略 `filename`，会打开文件夹选择对话框；否则返回 `filename` 的目录部分。 | +| `GetFileName` | `GetFileName()` | 打开文件选择对话框，返回所选文件的完整路径。用户取消时返回空字符串。 | +| `GetFileNames` | `GetFileNames()` | 打开可多选的文件对话框，返回所选文件的完整路径。用户取消时返回空数组。 | +| `ReadProfiles` | `ReadProfiles(string filename)` | 从指定文件读取谱图数据。若省略 `filename`（或文件不存在），会打开文件选择对话框。 | +| `SaveProfiles` | `SaveProfiles(string filename)` | 将谱图数据保存到指定文件。若省略 `filename`，会打开保存对话框。 | +| `ReadCrystals` | `ReadCrystals(string filename)` | 从指定文件读取晶体数据。若省略 `filename`（或文件不存在），会打开文件选择对话框。 | +| `SaveCrystals` | `SaveCrystals(string filename)` | 将晶体数据保存到指定文件。若省略 `filename`，会打开保存对话框。 | +| `SaveMetafile` | `SaveMetafile(string filename)` | 将当前谱图保存为 Windows 图元文件（`.emf`）。若省略 `filename`，会打开保存对话框。 | +| `SaveText` | `SaveText(string text, string filename)` | 将指定的文本内容保存为 `.txt` 文件。若省略 `filename`，会打开保存对话框。 | + +### PDI.Drawing — 绘图显示范围 + +| 成员 | 签名 | 说明 | +| --- | --- | --- | +| `MaxX` | `MaxX (get/set)` | 获取／设置 X 轴的上限值（该轴可取的最大值，而非当前显示范围）。 | +| `MinX` | `MinX (get/set)` | 获取／设置 X 轴的下限值（该轴可取的最小值，而非当前显示范围）。 | +| `MaxY` | `MaxY (get/set)` | 获取／设置 Y 轴的上限值（该轴可取的最大值，而非当前显示范围）。 | +| `MinY` | `MinY (get/set)` | 获取／设置 Y 轴的下限值（该轴可取的最小值，而非当前显示范围）。 | +| `EndX` | `EndX (get/set)` | 获取／设置当前绘图显示范围中 X 轴的右端（终点）。 | +| `StartX` | `StartX (get/set)` | 获取／设置当前绘图显示范围中 X 轴的左端（起点）。 | +| `EndY` | `EndY (get/set)` | 获取／设置当前绘图显示范围中 Y 轴的上端（终点）。 | +| `StartY` | `StartY (get/set)` | 获取／设置当前绘图显示范围中 Y 轴的下端（起点）。 | +| `SetBounds` | `SetBounds(double startX, double endX, double startY, double endY)` | 通过指定四条边（StartX、EndX、StartY、EndY）设置绘图显示范围。 | + +### PDI.Crystal — 所选晶体 + +晶格常数 `CellA`–`CellC` 的单位为 \( \mathrm{\AA} \)，`CellAlpha`–`CellGamma` 的单位为度（deg）。 + +| 成员 | 签名 | 说明 | +| --- | --- | --- | +| `CellVolume` | `CellVolume (get)` | 获取所选晶体的晶胞体积（\( \mathrm{\AA}^3 \)）。若未选择晶体则返回 0。 | +| `Pressure` | `Pressure(double volume = 0)` | 根据所选晶体的状态方程计算并获取压力（GPa）。若 `volume` 为 0（默认值），则使用当前晶胞体积。 | +| `Name` | `Name (get/set)` | 获取／设置所选晶体的名称。 | +| `CellA` | `CellA (get/set)` | 获取／设置所选晶体的晶格常数 a（\( \mathrm{\AA} \)）。 | +| `CellB` | `CellB (get/set)` | 获取／设置所选晶体的晶格常数 b（\( \mathrm{\AA} \)）。 | +| `CellC` | `CellC (get/set)` | 获取／设置所选晶体的晶格常数 c（\( \mathrm{\AA} \)）。 | +| `CellAlpha` | `CellAlpha (get/set)` | 获取／设置所选晶体的晶格常数 alpha（deg）。 | +| `CellBeta` | `CellBeta (get/set)` | 获取／设置所选晶体的晶格常数 beta（deg）。 | +| `CellGamma` | `CellGamma (get/set)` | 获取／设置所选晶体的晶格常数 gamma（deg）。 | + +### PDI.CrystalList — 晶体列表 + +| 成员 | 签名 | 说明 | +| --- | --- | --- | +| `Open` | `Open()` | 打开「晶体列表」窗口。 | +| `Close` | `Close()` | 关闭「晶体列表」窗口。 | +| `Count` | `Count (get)` | 获取列表中晶体的总数。 | +| `SelectedName` | `SelectedName (get)` | 获取当前所选晶体的名称。若未选择晶体则返回空字符串。 | +| `SelectedIndex` | `SelectedIndex (get/set)` | 获取／设置当前所选晶体的索引。 | +| `Select` | `Select(int index)` | 选择指定索引处的晶体。 | +| `Check` | `Check(int index = -1, bool state = true)` | 勾选或取消勾选指定索引处的晶体。若 `index` 为 -1，则以当前所选晶体为对象。 | +| `Uncheck` | `Uncheck(int index = -1)` | 取消勾选指定索引处的晶体。若 `index` 为 -1，则取消勾选当前所选晶体。 | +| `GetCellVolume` | `GetCellVolume (get)` | 获取所选晶体的晶胞体积（\( \mathrm{\AA}^3 \)）。与 `PDI.Crystal.CellVolume` 相同，为向后兼容而保留。 | + +### PDI.Profile — 所选谱图 + +| 成员 | 签名 | 说明 | +| --- | --- | --- | +| `Comment` | `Comment (get/set)` | 获取／设置当前所选谱图的注释文本。 | +| `Name` | `Name (get/set)` | 获取／设置当前所选谱图的显示名称。 | + +### PDI.ProfileOperator — 谱图运算 + +每个谱图通过其在列表中的索引指定。`output` 为赋予运算结果谱图的名称。 + +| 成员 | 签名 | 说明 | +| --- | --- | --- | +| `Average` | `Average(int[] indices, string output)` | 计算 `indices` 中列出的索引（例如 `[1,3,5,9]`）所对应谱图的平均值。`output` 为赋予结果谱图的名称。 | +| `AddTwoProfiles` | `AddTwoProfiles(int index1, int index2, string output)` | 计算 profile1 + profile2。各谱图通过索引指定。`output` 为赋予结果谱图的名称。 | +| `SubtractTwoProfiles` | `SubtractTwoProfiles(int index1, int index2, string output)` | 计算 profile1 − profile2。各谱图通过索引指定。`output` 为赋予结果谱图的名称。 | +| `MultiplyTwoProfiles` | `MultiplyTwoProfiles(int index1, int index2, string output)` | 计算 profile1 × profile2。各谱图通过索引指定。`output` 为赋予结果谱图的名称。 | +| `DivideTwoProfiles` | `DivideTwoProfiles(int index1, int index2, string output)` | 计算 profile1 ÷ profile2。各谱图通过索引指定。`output` 为赋予结果谱图的名称。 | + +### PDI.ProfileList — 谱图列表 + +| 成员 | 签名 | 说明 | +| --- | --- | --- | +| `Open` | `Open()` | 打开「谱图列表」窗口。 | +| `Close` | `Close()` | 关闭「谱图列表」窗口。 | +| `DeleteAll` | `DeleteAll()` | 从列表中删除全部谱图（不显示确认对话框）。 | +| `Delete` | `Delete(int index)` | 删除指定索引处的谱图。 | +| `Count` | `Count (get)` | 获取列表中谱图的总数。 | +| `SelectedName` | `SelectedName (get)` | 获取当前所选谱图的名称。若未选择谱图则返回空字符串。 | +| `SelectedIndex` | `SelectedIndex (get/set)` | 获取／设置当前所选谱图的索引。 | +| `Select` | `Select(int index)` | 选择指定索引处的谱图。 | +| `Check` | `Check(int index = -1, bool state = true)` | 勾选或取消勾选指定索引处的谱图。若 `index` 为 -1，则以当前所选谱图为对象。 | +| `Uncheck` | `Uncheck(int index = -1)` | 取消勾选指定索引处的谱图。若 `index` 为 -1，则取消勾选当前所选谱图。 | +| `CheckAll` | `CheckAll()` | 勾选列表中的全部谱图。 | +| `UncheckAll` | `UncheckAll()` | 取消勾选列表中的全部谱图。 | + +### PDI.Fitting — 峰拟合 + +操作[衍射峰拟合](6-fitting-diffraction-peaks.md)窗口。 + +| 成员 | 签名 | 说明 | +| --- | --- | --- | +| `Open` | `Open()` | 打开「峰拟合」窗口。 | +| `Close` | `Close()` | 关闭「峰拟合」窗口。 | +| `Apply` | `Apply()` | 将优化后的晶格常数应用到所选晶体（等同于点击拟合窗口中的 `Confirm` 按钮）。 | +| `Check` | `Check(int index = -1, bool state = true)` | 勾选或取消勾选指定索引处的晶面。若 `index` 为 -1，则以当前所选晶面为对象。 | +| `Uncheck` | `Uncheck(int index = -1)` | 取消勾选指定索引处的晶面。若 `index` 为 -1，则取消勾选当前所选晶面。 | +| `Select` | `Select(int index)` | 选择指定索引处的晶面。 | +| `SelectedIndex` | `SelectedIndex (get/set)` | 获取／设置当前所选晶面的索引。 | +| `Range` | `Range(double range)` | 为当前所选晶面设置峰搜索范围（单位与 X 轴相同）。 | + +### PDI.Sequential — 连续分析 + +操作[连续分析](7-sequential-analysis.md)窗口。CSV 获取方法返回最近一次连续分析结果的 CSV 字符串。 + +| 成员 | 签名 | 说明 | +| --- | --- | --- | +| `Directory` | `Directory (get/set)` | 获取／设置保存连续分析结果的目录完整路径。 | +| `Open` | `Open()` | 打开「连续分析」窗口。 | +| `Close` | `Close()` | 关闭「连续分析」窗口。 | +| `Execute` | `Execute()` | 对所有已勾选的谱图执行连续分析。 | +| `GetCSV_2theta` | `GetCSV_2theta()` | 获取最近一次连续分析的 2theta 结果，作为 CSV 字符串。 | +| `GetCSV_D` | `GetCSV_D()` | 获取最近一次连续分析的晶面间距(d值)结果，作为 CSV 字符串。 | +| `GetCSV_FWHM` | `GetCSV_FWHM()` | 获取最近一次连续分析的半高全宽（FWHM）结果，作为 CSV 字符串。 | +| `GetCSV_Intensity` | `GetCSV_Intensity()` | 获取最近一次连续分析的峰强度结果，作为 CSV 字符串。 | +| `GetCSV_CellConstants` | `GetCSV_CellConstants()` | 获取最近一次连续分析的晶格常数结果，作为 CSV 字符串。 | +| `GetCSV_Pressure` | `GetCSV_Pressure()` | 获取最近一次连续分析的压力结果，作为 CSV 字符串。 | +| `GetCSV_Singh` | `GetCSV_Singh()` | 获取最近一次连续分析的 Singh 方程结果，作为 CSV 字符串。 | +| `AutoSave2theta` | `AutoSave2theta (get/set)` | 获取／设置每次运行连续分析后是否自动保存 2theta 结果。 | +| `AutoSaveDspacing` | `AutoSaveDspacing (get/set)` | 获取／设置每次运行连续分析后是否自动保存晶面间距(d值)结果。 | +| `AutoSaveFWHM` | `AutoSaveFWHM (get/set)` | 获取／设置每次运行连续分析后是否自动保存 FWHM 结果。 | +| `AutoSaveIntensity` | `AutoSaveIntensity (get/set)` | 获取／设置每次运行连续分析后是否自动保存峰强度结果。 | +| `AutoSaveCellConstants` | `AutoSaveCellConstants (get/set)` | 获取／设置每次运行连续分析后是否自动保存晶格常数结果。 | +| `AutoSavePressure` | `AutoSavePressure (get/set)` | 获取／设置每次运行连续分析后是否自动保存压力结果。 | +| `AutoSaveSingh` | `AutoSaveSingh (get/set)` | 获取／设置每次运行连续分析后是否自动保存 Singh 方程结果。 | + +## 宏示例 + +作为内置示例之一，以下是运行连续分析并将结果保存为 CSV 的宏。 + +```python +# Check all profiles, run sequential analysis, then obtain 2-theta / d-spacing / +# cell-constant / pressure results as CSV strings and save each to a file. +PDI.ProfileList.CheckAll() +PDI.Sequential.Open() +PDI.Sequential.Execute() +dir_path = PDI.File.GetDirectoryPath() +PDI.File.SaveText(PDI.Sequential.GetCSV_2theta(), dir_path + "seq_2theta.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_D(), dir_path + "seq_d.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_CellConstants(), dir_path + "seq_cell.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_Pressure(), dir_path + "seq_pressure.csv") +``` + +其他示例可以从编辑器中的 `显示示例` 按钮查看。 diff --git a/docs/src/zh-Hans/appendix/algorithms.md b/docs/src/zh-Hans/appendix/algorithms.md new file mode 100644 index 0000000..7bf7055 --- /dev/null +++ b/docs/src/zh-Hans/appendix/algorithms.md @@ -0,0 +1,247 @@ + +# 算法说明 + +本页概述了 PDIndexer 内部使用的主要数值算法。它是曾经随发行版一同提供的说明性 PDF（`PDIndexerAlgorithm.pdf`）迁移与重新整理后的版本。目标是传达*最小化的是什么、以及如何求解*，而非追求完整的数学严谨性。 + +本页涵盖以下三个主题： + +1. [晶格常数精修](#lattice-refinement) — 线性最小二乘法 +2. [峰拟合](#peak-fitting) — 基于 Marquardt 法的非线性最小二乘法，以及各种峰形函数 +3. [三次样条曲线的推导](#cubic-spline) — 背景曲线 + +关于状态方程（EOS）的理论，请参见[状态方程](../5-equation-of-states.md)。 + +--- + +## 晶格常数精修 {#lattice-refinement} + +### 广义线性最小二乘法 + +给定 \( n \) 组观测值 \( (X^1_1, X^2_1, \dots, X^m_1, Z_1),\ (X^1_2, X^2_2, \dots, X^m_2, Z_2),\ \dots,\ (X^1_n, X^2_n, \dots, X^m_n, Z_n) \)，对于 \( m \) 个参数 \( (a^1, a^2, \dots, a^m) \) 拟合线性观测方程 + +$$Z = a^1 X^1 + a^2 X^2 + \dots + a^m X^m$$ + +可通过最小化残差平方和来实现。用矩阵表示为 + +$$ +\mathbf{a}=\begin{pmatrix}a^1\\ \vdots\\ a^m\end{pmatrix},\quad +X=\begin{pmatrix}X^1_1 & X^2_1 & \cdots & X^m_1\\ X^1_2 & X^2_2 & \cdots & X^m_2\\ \vdots & & & \vdots\\ X^1_n & X^2_n & \cdots & X^m_n\end{pmatrix},\quad +Y=\begin{pmatrix}Y_1\\ \vdots\\ Y_n\end{pmatrix},\quad +W=\begin{pmatrix}W_1 & 0 & \cdots & 0\\ 0 & W_2 & & \\ \vdots & & \ddots & \\ 0 & & & W_n\end{pmatrix} +$$ + +其中 \( W \) 是以权重为对角元素的对角矩阵。最小化加权平方和 + +$$\Delta^2 = (X\mathbf{a}-Y)^{\mathsf{T}}\,W\,(X\mathbf{a}-Y)$$ + +的方法是令其关于 \( \mathbf{a} \) 的导数为零， + +$$\delta\Delta^2 = 2\,\delta\mathbf{a}^{\mathsf{T}}\left(X^{\mathsf{T}}W X\,\mathbf{a} - X^{\mathsf{T}}W Y\right) = 0,$$ + +由此得到解 + +$$\mathbf{a} = (X^{\mathsf{T}}W X)^{-1}\,X^{\mathsf{T}}W Y.$$ + +### 拟合倒易度量张量 + +在晶格常数精修中，观测方程取决于晶系，但在最一般的（三斜）情形下，面间距 \( d \) 与指数 \( (h,k,l) \) 之间的关系 + +$$\left(\frac{1}{d}\right)^2 = h^2 a^{*2} + k^2 b^{*2} + l^2 c^{*2} + 2kl\,b^*c^*\cos\alpha^* + 2lh\,c^*a^*\cos\beta^* + 2hk\,a^*b^*\cos\gamma^*,$$ + +可视为一个线性模型： + +$$ +\mathbf{a}=\begin{pmatrix}a^*a^*\\ b^*b^*\\ c^*c^*\\ 2b^*c^*\cos\alpha^*\\ 2c^*a^*\cos\beta^*\\ 2a^*b^*\cos\gamma^*\end{pmatrix},\quad +X=\begin{pmatrix}h_1h_1 & k_1k_1 & l_1l_1 & k_1l_1 & l_1h_1 & h_1k_1\\ \vdots & & & & & \vdots\\ h_nh_n & k_nk_n & l_nl_n & k_nl_n & l_nh_n & h_nk_n\end{pmatrix},\quad +Y=\begin{pmatrix}(1/d_1)^2\\ \vdots\\ (1/d_n)^2\end{pmatrix} +$$ + +其中 \( a^*, b^*, \dots \) 是倒易晶格常数。用上述线性最小二乘法求解，即可得到倒易度量张量的各分量，进而求得晶格常数。 + +### 权重的选取 + +权重取决于误差。假设误差仅存在于衍射角 \( 2\theta \) 中，则 \( G = (1/d)^2 = 4\sin^2\theta/\lambda^2 \) 对 \( \theta \) 的响应为 + +$$\frac{\partial G}{\partial\theta} = \frac{4\sin(2\theta)}{\lambda^2},$$ + +因此变化量 \( \delta\theta \) 会使 \( (1/d)^2 \) 变化 \( \dfrac{4\sin(2\theta)}{\lambda^2}\delta\theta \)。所以 \( 1/\sin^2(2\theta) \)（误差平方的倒数）适合作为 \( (1/d)^2 \) 的权重： + +$$ +W=\begin{pmatrix} +1/\sin^2(2\theta_1) & 0 & \cdots & 0\\ +0 & 1/\sin^2(2\theta_2) & & \\ +\vdots & & \ddots & \\ +0 & & & 1/\sin^2(2\theta_n) +\end{pmatrix}. +$$ + +这里的 \( 1/\sin^2(2\theta) \) 只表示各点方差倒数的*比例*，而非其绝对值，但最优解仍然可以求得：在 \( (X^{\mathsf{T}}W X)^{-1} X^{\mathsf{T}}W Y \) 中，因子 \( W \) 出现了两次，绝对尺度会相互抵消。 + +### 参数误差 + +\( \mathbf{a} \) 的误差（方差）来自 \( (X^{\mathsf{T}}W X)^{-1} \) 的对角元素，但由于 \( W \) 仅按比例确定，其绝对尺度必须另行求出。利用方差的定义 + +$$N - P = \sum_{i=1}^{n}\frac{\delta_i^2}{s_i}$$ + +（\( N \)：数据个数，\( P \)：参数个数，\( \delta_i \)：第 \( i \) 个数据的残差，\( s_i \)：第 \( i \) 个数据的方差），可根据所得参数确定方差的尺度为 + +$$s = \frac{\sum_{i=1}^{n}(\delta_i^2 w_i)}{N - P},$$ + +其平方根即为误差。这是倒易晶格常数的误差；若要转换为晶格常数的误差，还需要进一步传播误差，但原理上并不困难。 + +--- + +## 峰拟合 {#peak-fitting} + +### Marquardt 法 + +PDIndexer 使用 **Marquardt 法**（Levenberg–Marquardt 法）拟合峰形，这是一种类似于牛顿法的非线性迭代方案。它兼具快速收敛与稳定性，能以足够的精度求得最优解。 + +设拟合函数为 \( F = F(a_1, a_2, \dots, a_m, X) \)，初始参数 \( \mathbf{a}^0 \) 处的残差为 + +$$R = \sum_{i=1}^{n}\left[Y_i - F(\mathbf{a}^0, X_i)\right]^2.$$ + +按如下方式构造 \( m\times m \) 矩阵 \( \alpha \) 与 \( m \) 维向量 \( \beta \)。仅将对角元素乘以 \( (1+\lambda) \) 是 Marquardt 法的关键思想，\( \lambda \) 用于控制稳定性与收敛速度： + +$$\alpha_{jk} = \sum_{i=1}^{n} w_i\,\frac{\partial F}{\partial a_j}\frac{\partial F}{\partial a_k}\quad(j\neq k),\qquad +\alpha_{jj} = (1+\lambda)\sum_{i=1}^{n} w_i\left(\frac{\partial F}{\partial a_j}\right)^2,$$ + +$$\beta_j = \sum_{i=1}^{n} w_i\left[Y_i - F(\mathbf{a}^0, X_i)\right]\frac{\partial F}{\partial a_j}.$$ + +参数按下式更新： + +$$\mathbf{a}' = \mathbf{a}^0 + \alpha^{-1}\boldsymbol{\beta}.$$ + +计算新的残差 \( R' \)，并且： + +- 若 \( R' < R \)，则采用该更新，并缩小 \( \lambda \)（乘以 0.1～0.5 的系数）； +- 若 \( R' > R \)，则舍弃该更新，并放大 \( \lambda \)（乘以 2～10 的系数）。 + +重复以上过程，直到 \( R \) 的变化足够小为止。当 \( \lambda \to 0 \) 时，该方法趋近于二次收敛的 Gauss–Newton 法；当 \( \lambda \) 较大时，则趋近于沿残差梯度 \( \nabla R \) 的最速下降法。通过 \( \lambda \) 在两者之间连续切换，可获得稳定且快速的收敛。 + +### 峰形函数 + +PDIndexer 提供 **Pseudo Voigt 函数**（高斯函数与洛伦兹函数的混合）、**Pearson VII 函数**（一种概率密度函数），以及它们的非对称扩展 **Split Pseudo Voigt** / **Split Pearson VII**。出于速度与收敛稳定性的考虑，默认使用 Symmetric Pseudo Voigt。所有函数均已归一化为面积为 1。 + +**Symmetric Pseudo Voigt** + +$$f(x,\eta,H_k)=\frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4\left(\dfrac{x}{H_k}\right)^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot 2^{-4\left(\frac{x}{H_k}\right)^2}\right)$$ + +**Split Pseudo Voigt（Toraya 1990，修改版）** + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_h-\eta_l)(Z-1)}{(1+e^{A})(\eta_h+Z(1-\eta_h))}}\left(\eta_l\,\frac{1}{1+(1+e^{-A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_l)Z\cdot 2^{-4(1+e^{-A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x<0)$$ + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_l-\eta_h)(Z-1)}{(1+e^{-A})(\eta_h+Z(1-\eta_h))}}\left(\eta_h\,\frac{1}{1+(1+e^{A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_h)Z\cdot 2^{-4(1+e^{A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x>0)$$ + +**Symmetric Pearson VII** + +$$f(x,R,H_k)=\frac{2\sqrt{2^{1/R}-1}\,\Gamma(R)}{\sqrt{\pi}\,\Gamma(R-1/2)\,H_k}\left(1+4(2^{1/R}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R}$$ + +**Split Pearson VII（Toraya 1990，修改版）** + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{-A})^2(2^{1/R_l}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_l}\quad(x<0)$$ + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{A})^2(2^{1/R_h}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_h}\quad(x>0)$$ + +前两者关于 \( x=0 \) 对称，而 Split 形式则根据 \( x \) 的符号改变形状以表达非对称性（例如低角度侧的拖尾）。一般而言，Pearson VII 往往能给出更好的拟合效果（更小的残差），而 Pseudo Voigt 则往往收敛更稳定。 + +#### 符号说明 + +| 符号 | 含义 | +| --- | --- | +| \( H_k \) | 半值全宽（FWHM） | +| \( \pi \) | 圆周率 | +| \( \eta \)（\( \eta_l, \eta_h \)） | 洛伦兹/高斯混合比例（Split 形式为低角度侧／高角度侧） | +| \( \Gamma \) | 伽马函数 | +| \( R \)（\( R_l, R_h \)） | Pearson 指数 | +| \( A \) | 非对称参数 | +| \( Z \) | 归一化常数（\( \sqrt{\pi\ln 2} \)） | + +### 含背景的拟合函数 + +实际计算中，会在峰形函数 \( f \) 的基础上加入线性背景进行扩展： + +$$F(\theta,\Theta,B_1,B_2) = I\cdot f(\theta-\Theta) + B_1 + B_2(\theta-\Theta)$$ + +（\( I \)：积分强度，\( B_1, B_2 \)：线性背景，\( \Theta \)：峰中心，\( \theta \)：观测位置）。在给定范围内，通过 Marquardt 法改变各参数，使 \( R = \sum (Y - F)^2 \) 最小化。 + +各函数的偏导数较为复杂；Marquardt 法使用这些解析梯度。以下给出具有代表性的表达式，供参考。 + +??? note "Symmetric Pseudo Voigt 的偏导数" + + 记 \( u = \dfrac{\theta-\Theta}{H_k} \)， + + $$\frac{\partial F}{\partial I} = \frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4u^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \eta} = \frac{2I}{H_k\pi}\left(\frac{1}{1+4u^2}-\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial H_k} = -\frac{2I}{\pi}\left(\eta\,\frac{H_k^2-4(\theta-\Theta)^2}{\{H_k^2+4(\theta-\Theta)^2\}^2}+(1-\eta)\frac{\sqrt{\pi\ln 2}}{H_k^2}\,e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \theta} = \frac{16(\theta-\Theta)I}{H_k^3\pi}\left(\eta\,\frac{1}{(1+4u^2)^2}+(1-\eta)\ln 2\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)+B_2$$ + + $$\frac{\partial F}{\partial B_1} = 1,\qquad \frac{\partial F}{\partial B_2} = \theta-\Theta$$ + +??? note "Pearson VII 的偏导数" + + 关于强度和背景的简单偏导数（\( \partial F/\partial I,\ \partial F/\partial B_1,\ \partial F/\partial B_2 \)）从略。原始文档中 Pearson 指数同时以 \( R \) 与 \( m \) 表示（为同一物理量）。记 \( u = \dfrac{\theta-\Theta}{H_k} \)， + + $$\frac{\partial F}{\partial \Theta} = \frac{8mI(\theta-\Theta)}{H_k^2}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial H_k} = \frac{8mI(\theta-\Theta)^2}{H_k^3}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial m} = \left(1+4(2^{1/R}-1)u^2\right)^{-R}\left(\frac{4\cdot 2^{1/R}(\theta-\Theta)^2\ln 2}{m\left(H_k^2+4(2^{1/R}-1)(\theta-\Theta)^2\right)} - \ln\!\left(1+4(2^{1/R}-1)u^2\right)\right)$$ + +--- + +## 三次样条曲线的推导 {#cubic-spline} + +PDIndexer 使用三次样条曲线来绘制背景。真实的背景形状无法精确求解，但软件会自动检测非峰区域，并用样条曲线连接检测到的点以构成背景曲线。样条曲线能够均匀地逼近数据（包括其导数），且数据点越密集，逼近效果越好。 + +给定 \( n \) 个点 \( (X_1,Y_1), (X_2,Y_2), \dots, (X_{n-1},Y_{n-1}), (X_n,Y_n) \)，我们需要求出一条在每个区间上均为三次函数、且在各点处数值、斜率与曲率都平滑连接的曲线（两端区间 \( \{-\infty, X_1\} \) 与 \( \{X_n, \infty\} \) 取为线性函数）。 + +设区间 \( \{X_{m-1}, X_m\} \) 上的函数为 + +$$F_m = a_m X^3 + b_m X^2 + c_m X + d_m.$$ + +**内部点（\( 2 \le m \le n-1 \)）。** 数值、一阶导数、二阶导数的连续性给出 + +$$F_m(X_m) = a_m X_m^3 + b_m X_m^2 + c_m X_m + d_m = Y_m$$ + +$$F_{m+1}(X_m) = a_{m+1} X_m^3 + b_{m+1} X_m^2 + c_{m+1} X_m + d_{m+1} = Y_m$$ + +$$F_m'(X_m) = 3a_m X_m^2 + 2b_m X_m + c_m = F_{m+1}'(X_m) = 3a_{m+1} X_m^2 + 2b_{m+1} X_m + c_{m+1}$$ + +$$F_m''(X_m) = 6a_m X_m + 2b_m = F_{m+1}''(X_m) = 6a_{m+1} X_m + 2b_{m+1}$$ + +——即 **\( 4n-8 \) 个条件**。 + +**起点（\( m=1 \)，左端区间为线性）：** + +$$F_1(X_1) = c_1 X_1 + d_1 = Y_1$$ + +$$F_2(X_1) = a_2 X_1^3 + b_2 X_1^2 + c_2 X_1 + d_2 = Y_1$$ + +$$F_1'(X_1) = c_1 = F_2'(X_1) = 3a_2 X_1^2 + 2b_2 X_1 + c_2$$ + +$$F_1''(X_1) = F_2''(X_1) = 6a_2 X_1 + 2b_2 = 0$$ + +——**4 个条件**。**终点（\( m=n \)）** 同样给出 + +$$F_n(X_n) = a_n X_n^3 + b_n X_n^2 + c_n X_n + d_n = Y_n$$ + +$$F_{n+1}(X_n) = c_{n+1} X_n + d_{n+1} = Y_n$$ + +$$F_n'(X_n) = 3a_n X_n^2 + 2b_n X_n + c_n = F_{n+1}'(X_n) = c_{n+1}$$ + +$$F_n''(X_n) = 6a_n X_n + 2b_n = F_{n+1}''(X_n) = 0$$ + +——另外 **4 个条件**。 + +总计 \( 4n \) 个条件确定 \( 4n \) 个未知量，问题由此归结为一个联立方程组。将其写成矩阵形式并求逆，即可轻松求解。 + +--- + +## 相关页面 + +- [6. 衍射峰拟合](../6-fitting-diffraction-peaks.md) — 实际操作方法 +- [状态方程](../5-equation-of-states.md) — Birch–Murnaghan 方程、Mie–Grüneisen 方程等 EOS 理论 diff --git a/docs/src/zh-Hans/appendix/file-formats.md b/docs/src/zh-Hans/appendix/file-formats.md new file mode 100644 index 0000000..2ca6575 --- /dev/null +++ b/docs/src/zh-Hans/appendix/file-formats.md @@ -0,0 +1,110 @@ + +# 文件格式 + +PDIndexer 读写的文件大致分为三类：**谱图数据**、**晶体列表／晶体结构** 和 **绘图输出**。所有这些输入输出操作都可以从[主窗口](../1-main-window.md)的 **文件 (File)** 菜单中进行。 + +本页以表格形式汇总所支持的扩展名、输入输出方向以及备注。 + +--- + +## 谱图数据 + +### 读入（Read profile(s)） + +选择 **文件 → 读入谱线 (Read profile(s))**，可以一次读入多个文件。除本软件自有格式 `pdi` / `pdi2` 外，还支持 WinPIP 输出的 `csv`、Fit2D 输出的 `chi`、Rigaku 的 `ras` 等多种角度－强度（或能量－强度）文本／二进制格式。即使是下表未列出的格式，通常也可以读取：任何普通的角度－强度文本文件都会回退到通用解析器处理。 + +| 扩展名 | 来源／格式 | 备注 | +| --- | --- | --- | +| `pdi` / `pdi2` | PDIndexer 原生格式 | 将谱图与其附带信息（波源、波长、曝光时间等）一并保存。`pdi2` 为当前版本。读取这些文件时不会显示数据转换对话框。 | +| `csv` | WinPIP 输出（逗号分隔：`angle,intensity`） | 通过数据转换对话框导入，在其中指定横轴的含义、波源和波长。 | +| `tsv` | 制表符分隔（`angle` `[TAB]` `intensity`） | 作为通用文本导入。 | +| `chi` | Fit2D 输出 | 跳过开头的表头行，取四列数据中的第 2、4 列分别作为角度和强度。 | +| `ras` | Rigaku 格式 | 同时包含仪器信息的文本格式。 | +| `nxs` | NeXus / HDF5（SSD，多探测器） | 可能包含多个通道（直方图）；每个通道分别进行能量校准后导入。 | +| `npd` | EDX 谱图（SSD） | 从表头读取 `EGC0/1/2`、`2Theta`、`Live time` 等，并将通道号转换为能量。 | +| `xbm` | EDX 二进制格式（如 SP-8 BL04B2） | 样品名称、测量条件、EGC 校准系数等元数据作为注释导入。 | +| `rpt` | Genie 格式（SSD） | 从表头读取出射角、曝光时间和 EGC。 | +| `xy` | 经 pyFAI 校准的双列文本 | 从表头读取波长，并导入角度与强度。 | +| `gsa` | GSAS 数据（`BANK` 块） | 导入角度、强度、误差三列。 | +| 其他 | 通用角度－强度文本 | 自动检测逗号／空白／制表符分隔符（通过数据转换对话框）。 | + +!!! note "一次读入多个文件" + 选择并读入多个文件时，在确认完第一个文件的数据转换设置后，会弹出消息询问是否将相同设置应用于其余文件。选择 **是 (Yes)** 后，其余文件将不再显示对话框而直接批量处理，从而加快读入速度。 + +### 数据转换对话框（Data Converter） + +读取除 `pdi` / `pdi2` 之外的文件（`csv`、`chi`、`ras`、`nxs`、`npd`、`xbm`、`rpt`、`xy`、`gsa` 以及通用文本）时，会打开 **数据转换 (Data Converter)** 对话框。在这里将导入的数值列正确对应到 PDIndexer 内部使用的物理量。 + +![数据转换对话框](../../assets/cap-zh-Hans-auto/FormDataConverter.png) + +该对话框提供以下设置项。 + +| 设置项 | 说明 | +| --- | --- | +| Horizontal Axis（横轴） | 指定导入的第 1 列所代表的物理量（2θ、能量、晶面间距(d值)、波数、TOF 等）及其单位。 | +| 波源／波长 | 指定 X 射线／中子／电子束的种类，以及特征 X 射线谱线（Kα 等）或波长。由此决定向晶面间距(d值)和 2θ 的换算方式。 | +| Exposure time (per step)（曝光时间） | 每一步的曝光时间（秒）。用于 CPS 显示和强度归一化。 | +| For SSD data（SSD 数据设置） | 对于 `rpt` / `npd` / `xbm` / `nxs` 等 SSD（EDX）数据，设置将通道号 \(n\) 转换为能量 \(E\) 的系数 \(a_0, a_1, a_2\)。当存在多个探测器时，可以分别启用／禁用并单独设置各自的系数。 | +| Low energy cutoff（低能量截止） | 勾选后，导入时会排除低于指定能量的数据点。 | + +对于 SSD 数据，通道号 \(n\) 通过如下二次校准公式转换为能量 \(E\)（单位 eV）： + +$$ +E = a_0 + a_1\,n + a_2\,n^2 +$$ + +读取通用文本（“其他”格式）时，对话框会在文本框中显示文件的实际内容，可以一边查看数据一边设置横轴、波源等。分隔符（逗号／空白／制表符）以及需要跳过的开头表头行数会自动检测。 + +!!! tip "监视剪贴板／文件夹" + 启用 **选项 (Option) → 监视剪贴板 (Watch Clipboard)** 后，PDIndexer 可以自动导入从 IPAnalyzer 等其他应用复制的谱图。启用 **监视文件 (Watch File)** 后，会自动读入指定文件夹中新创建的 `pdi` 文件。 + +### 保存与导出 + +**文件 → 保存谱线 (Save profile(s))** 会将所有已读入的谱图以 PDIndexer 原生的 `pdi2` 格式保存。 + +**文件 → 导出所选谱线 (Export the selected profile(s))** 可以将所选谱图以下列格式之一写出。 + +| 扩展名／格式 | 方向 | 备注 | +| --- | --- | --- | +| `pdi2` | 输出 | PDIndexer 原生格式。一次性保存所有谱图。 | +| `csv` | 输出 | 逗号分隔（角度、强度）。 | +| `tsv` | 输出 | 制表符分隔（角度和强度以制表符分隔）。 | +| `gsa`（GSAS） | 输出 | 用于 Rietveld 分析的 GSAS 格式。可以在下方的导出画面中查看内容。 | + +#### 以 GSAS 格式导出 + +选择 GSAS 格式后，会出现一个导出画面，供你确认将要写出的内容。第 1 行为谱图名称，第 2 行为 `BANK 1 … CONST … FXYE` 表头，其后各行包含角度、强度、误差三列。误差在谱图自身带有误差数据时取自该数据；否则使用 \(\sqrt{\text{intensity}}\)。 + +![GSAS 导出画面](../../assets/cap-zh-Hans-auto/FormExportGSAS.png) + +!!! note "角度的缩放" + 对于普通的角度色散数据，角度值会乘以 100 后写出（GSAS 的 `CONST` 惯例）。对于中子 TOF 数据，则按原值写出，不进行缩放。 + +--- + +## 晶体列表与晶体结构 + +晶体列表以 XML 格式（扩展名 `xml`）保存和读入。单个晶体结构可以从 CIF / AMC 导入。详情参见[晶体参数](../3-crystal-parameter.md)。 + +| 操作（文件菜单） | 扩展名 | 方向 | 备注 | +| --- | --- | --- | --- | +| 载入晶体（作为新列表） | `xml` | 输入 | 读入晶体列表并替换当前列表（当前列表将被丢弃）。 | +| 载入晶体（并添加到当前列表） | `xml` | 输入 | 读入晶体列表并追加到当前列表末尾。 | +| 保存晶体 | `xml` | 输出 | 将当前晶体列表保存到文件。 | +| 导入 CIF、AMC... | `cif` / `amc` | 输入 | 将 CIF 格式或 AMC（AMCSD）格式的结构数据添加到当前晶体列表。 | +| 将所选晶体导出为 CIF | `cif` | 输出 | 将所选晶体保存为 CIF 结构数据文件。 | +| 将晶体恢复到初始状态 | — | — | 将晶体列表恢复到安装时的默认状态。 | + +--- + +## 绘图（谱图查看器）输出 + +主窗口中当前显示的谱图可以作为图像复制到剪贴板，也可以作为矢量图元文件保存。 + +| 操作（文件菜单） | 格式 | 方向 | 备注 | +| --- | --- | --- | --- | +| 复制为位图（as Bitmap） | 位图 | 剪贴板 | 将查看器内容以位图图像的形式复制到剪贴板。 | +| 复制为图元文件（as Metafile） | 图元文件（矢量） | 剪贴板 | 将查看器内容以矢量形式复制到剪贴板。 | +| 保存为图元文件 | `emf`（EMF） | 输出 | 以 EMF（Enhanced Metafile）格式保存。由于保留了矢量和字体信息，保存的 `emf` 可以被 PowerPoint 和 Word 读取。 | + +此外，**页面设置 (Page Setup)**、**打印预览 (Print Preview)** 和 **打印 (Print)** 可以直接打印当前的角度和强度范围。 diff --git a/docs/src/zh-Hans/appendix/runtime-and-installation.md b/docs/src/zh-Hans/appendix/runtime-and-installation.md new file mode 100644 index 0000000..ea33d6c --- /dev/null +++ b/docs/src/zh-Hans/appendix/runtime-and-installation.md @@ -0,0 +1,72 @@ + +# 运行环境与安装 + +本页介绍如何安装 PDIndexer，以及为舒适运行所推荐的环境。 + +## 安装 + +请从 GitHub 发布页面下载最新版本。 + +- 下载地址: + +推荐的方法是使用 MSI 安装程序。下载 `PDIndexer-setup.msi`（x64）并双击即可开始安装。在 Windows on Arm（例如 Snapdragon PC）上，请改为下载 `PDIndexer-setup_arm64.msi`。 + +如果在受管理的 Windows PC 上无法运行 MSI 安装程序，可以使用免安装的 ZIP 包作为替代方案。下载 portable ZIP（x64 为 `PDIndexer-v..zip`，Arm 为 `PDIndexer-v._arm64.zip`），将整个文件夹解压到用户可写入的位置，然后运行解压后文件夹中的 `PDIndexer.exe`。请勿直接在 ZIP 查看器内运行 `PDIndexer.exe`。 + +!!! note "关于 Windows 保护警告" + 运行新下载的未签名研究软件时，Windows 可能会显示保护警告（SmartScreen），提示“Windows 已保护你的电脑”。如果出现此提示，请点击 **更多信息**，然后选择 **仍要运行** 以继续。 + +!!! note "关于免安装 ZIP 包" + ZIP 包适用于难以使用 MSI 安装、获得管理员批准，或单独安装 .NET Desktop Runtime 的环境，是一种替代方案。但它并非完全自包含的设置文件夹：PDIndexer 仍会将用户设置和已复制的默认数据保存到当前用户的 AppData 文件夹中，并可能将按用户区分的选项保存在 `HKEY_CURRENT_USER\Software\Crystallography\PDIndexer` 下。 + +## 运行所需环境 + +通过 MSI 安装程序安装 PDIndexer 时，需要以下运行时环境。 + +| 项目 | 要求 | +| --- | --- | +| 操作系统 | Windows（64 位，x64 或 Arm64） | +| 运行时 | `.NET Desktop Runtime 10.0`（是 **Desktop Runtime**，而非普通的 **.NET Runtime**；在 Windows on Arm 上为 **Arm64** 版本） | + +!!! warning "请选择 Desktop Runtime" + 下载页面提供两种产品：“.NET Runtime”和“.NET Desktop Runtime”。由于 PDIndexer 是 WinForms 应用程序，请务必安装 **.NET Desktop Runtime**。仅安装“.NET Runtime”将无法启动程序。 + +- 下载运行时: + +免安装 ZIP 包针对对应体系结构（x64 或 Arm64）是自包含的，无需另外安装 .NET Desktop Runtime。 + +!!! note "关于旧文档中记载的版本" + 旧版手册（docx）中记载为“.NET Desktop Runtime 6.0 或更高版本”，但当前 PDIndexer 需要 **.NET 10.0**。请以最新版本的要求为准。 + +## 推荐环境 + +PDIndexer 的部分功能需要较大的计算资源。为提升速度，程序已尽可能实现多线程化。为获得舒适的使用体验，推荐使用具备以下高性能规格的计算机。 + +| 项目 | 推荐配置 | +| --- | --- | +| 操作系统 | Windows 11（Windows 10 及以上的 64 位版本也可运行） | +| 内存 | 16 GB 以上 | +| CPU | 8 核以上（对多线程计算有效） | + +!!! tip "多线程的优势" + 使用晶体结构进行衍射谱图计算、连续分析等任务时，CPU 核心数越多，运行速度越快。CPU 核心数越多，计算等待时间就越短。 + +## 更新（检查新版本） + +在主窗口的 **帮助** 菜单中，PDIndexer 可以更新到最新版本，并查看作者信息。 + +| 菜单 | 功能 | +| --- | --- | +| **帮助** ▸ **检查更新** | 检查是否已发布新版本，并更新程序。 | +| **帮助** ▸ **关于 PDIndexer** | 显示版本和作者信息。 | + +选择 **帮助** ▸ **关于 PDIndexer** 会打开如下窗口，可在其中查看当前版本号和作者信息。 + +![PDIndexer 版本信息窗口](../../assets/cap-zh-Hans-auto/FormAboutMe.png) + +!!! tip "定期更新" + 程序会持续进行错误修复和功能新增。请不时执行 **帮助** ▸ **检查更新**，以保持 PDIndexer 为最新版本。 + +## 许可证 + +PDIndexer 依据 **MIT 许可证** 发布。只要在任何再分发物中附上版权声明和许可证文本，即可自由地使用、修改、分发以及用于商业用途。本软件按“原样”提供，不附带任何担保。 diff --git a/docs/src/zh-Hans/appendix/troubleshooting.md b/docs/src/zh-Hans/appendix/troubleshooting.md new file mode 100644 index 0000000..2fdf5b8 --- /dev/null +++ b/docs/src/zh-Hans/appendix/troubleshooting.md @@ -0,0 +1,62 @@ + +# 故障排除 + +使用 PDIndexer 时如遇到问题，请先确认以下各项。多数问题可通过安装运行时或检查设置来解决。 + +## 应用程序无法启动 + +PDIndexer 需要 **.NET Desktop Runtime 10.0**。如果未安装该运行时，启动时可能会出现错误，或程序无任何反应即退出。 + +!!! warning "解决方法" + 请按照 [运行环境与安装](runtime-and-installation.md) 中的步骤安装最新的 **.NET Desktop Runtime 10.0**（x64），然后重新启动 PDIndexer。 + +## 界面语言无法切换 + +可在菜单 **选项** ▸ **语言** 中选择 **English (need restart)** 或 **Japanese (need restart)** 来更改 UI 语言。但语言更改仅在 **重启后** 生效。 + +!!! note + 选择语言后显示不会立即改变属于正常现象。请关闭 PDIndexer 后重新启动。 + +## 重置损坏的设置 + +窗口位置、颜色设置及各种选项均保存在注册表中。如果设置损坏导致程序行为异常，可清除注册表以恢复初始状态。 + +1. 在菜单中勾选 **选项** ▸ **清除注册表（勾选并重启）**。 +2. 关闭 PDIndexer。所有已保存的设置将在退出时被清除。 +3. 再次启动 PDIndexer，程序将以初始（默认）状态运行。 + +!!! warning + 此操作会清除包括窗口布局和选项在内的所有已保存设置。在重启并完成重置之前，此操作无法撤销。 + +## 无法从 IPAnalyzer / CSManager 剪贴板导入 + +在 [IPAnalyzer](https://github.com/seto77/IPAnalyzer) 和 [CSManager](https://github.com/seto77/CSManager) 等姊妹应用中复制的谱图和晶体，可通过剪贴板自动导入 PDIndexer。如果无法导入，可能是剪贴板监视功能已被禁用。 + +- 请检查菜单中的 **选项** ▸ **监视剪贴板** 是否已启用。 +- 启用后，从其他应用复制的谱图/晶体会被自动读取。 + +!!! tip + 如果希望自动读取特定文件夹中新创建的 `.pdi` 文件，请使用 **选项** ▸ **监视文件**。 + +## 强度比未被计算 + +要计算理论衍射强度，晶体结构中必须包含 **原子位置（原子坐标）**。如果未输入原子位置，峰位置（\(d\) 值）仍可计算，但不会计算强度比。 + +!!! note "解决方法" + 在 [晶体参数](../3-crystal-parameter.md) 中输入每个原子的元素、坐标和占有率。输入原子位置后，将根据结构因子计算强度比。 + +## 拟合报告的晶格常数为 NA（不可用） + +在通过峰拟合精修晶格常数时，如果独立反射数量不足，可能导致晶格常数无法确定，结果显示为 NA（不可用）。 + +- 根据晶系不同，必须提供足够数量的反射，以确定相应数目的独立晶格常数（例如立方晶系仅需 \(a\)，而三斜晶系则需要 \(a, b, c, \alpha, \beta, \gamma\) 六个值）。 +- 如果反射线性相关（偏向同一方向），某些晶格常数将无法确定。请包含不同取向的反射。 + +!!! note "解决方法" + 参见 [衍射峰拟合](../6-fitting-diffraction-peaks.md)，确保拟合中包含足够数量的独立反射。 + +## 仍未解决 + +若以上步骤仍无法解决问题，或您发现可重现的缺陷、有功能建议，请在 GitHub 的 Issue 跟踪器中反馈。如可能，请附上重现步骤、所使用的文件以及屏幕截图。 + +- Issue 跟踪器： diff --git a/docs/src/zh-Hans/index.md b/docs/src/zh-Hans/index.md new file mode 100644 index 0000000..543ae32 --- /dev/null +++ b/docs/src/zh-Hans/index.md @@ -0,0 +1,56 @@ + + +# PDIndexer 使用手册 + +**PDIndexer** 是一款免费的 MIT 许可 Windows 应用程序，用于分析一维粉末衍射谱图（实验室/同步辐射 X 射线、中子 TOF）。它可显示测量谱图、叠加根据晶体结构计算出的衍射线、处理并校正谱图、通过最小二乘法拟合峰以精修晶格常数，并根据标准物质的状态方程估算压力。 + +![PDIndexer 主窗口](../assets/cap-zh-Hans-auto/FormMain.png) + +## 按目标查找 + +| 目标 | 从这里开始 | 后续主要步骤 | +|------|------------|-----------------| +| 读取并显示测量谱图 | [2. 衍射谱图](2-pattern-profiles.md) | [1. 主窗口](1-main-window.md)、[文件格式](appendix/file-formats.md) | +| 通过叠加已知晶体来鉴定物相 | [3. 晶体参数](3-crystal-parameter.md) | [2. 衍射谱图](2-pattern-profiles.md) | +| 处理/校正谱图 | [4. 谱图参数](4-profile-parameter.md) | [3. 晶体参数](3-crystal-parameter.md) | +| 拟合峰并精修晶格常数 | [6. 衍射峰拟合](6-fitting-diffraction-peaks.md) | [3. 晶体参数](3-crystal-parameter.md) | +| 根据标准物质估算压力 | [5. 状态方程](5-equation-of-states.md) | [6. 衍射峰拟合](6-fitting-diffraction-peaks.md) | +| 批量处理一系列谱图 | [7. 连续分析](7-sequential-analysis.md) | [8. 宏](8-macro.md) | +| 使用脚本自动化任务 | [8. 宏](8-macro.md) | [7. 连续分析](7-sequential-analysis.md) | + +## 目录 + +- [0. 概述](0-overview.md) — PDIndexer 的功能与主要特性 +- [1. 主窗口](1-main-window.md) — 界面布局、菜单、工具栏、谱图/晶体列表 +- [2. 衍射谱图](2-pattern-profiles.md) — 谱图数据、支持的格式、读取 +- [3. 晶体参数](3-crystal-parameter.md) — 衍射线显示、晶体信息、数据库 +- [4. 谱图参数](4-profile-parameter.md) — 谱图处理、坐标轴设置、运算 +- [5. 状态方程](5-equation-of-states.md) — 根据标准物质 EOS 计算压力 +- [6. 衍射峰拟合](6-fitting-diffraction-peaks.md) — 峰拟合与晶格常数精修 +- [7. 连续分析](7-sequential-analysis.md) — 谱图系列的批量分析 +- [8. 宏](8-macro.md) — IronPython 脚本与函数参考 + +### 附录 + +- [运行环境与安装](appendix/runtime-and-installation.md) +- [文件格式](appendix/file-formats.md) +- [故障排除](appendix/troubleshooting.md) + +## 快速入门 + +1. 从 [发布页面](https://github.com/seto77/PDIndexer/releases/latest) 下载并安装，然后启动 *PDIndexer*。 +2. 打开一个测量谱图（拖放文件，或粘贴从 [IPAnalyzer](https://github.com/seto77/IPAnalyzer) 复制的谱图）。 +3. 从内置数据库添加已知晶体（或导入 CIF/AMC 文件）以叠加其衍射线。 +4. 拟合峰以精修晶格常数，或根据标准物质的状态方程估算压力。 + +## 系统要求 + +| 项目 | 要求 | +|------|-------------| +| OS | 支持 [.NET Desktop Runtime 10.0](https://dotnet.microsoft.com/download/dotnet/10.0) 的 Windows（**不是** .NET Runtime） | +| 推荐配置 | 64 位 Windows 10/11、16 GB 及以上内存、8 核及以上 CPU | + +详情参见[运行环境与安装](appendix/runtime-and-installation.md)。 + +!!! note + 源代码、发行版和问题跟踪均在 [GitHub](https://github.com/seto77/PDIndexer) 上。PDIndexer 依据 [MIT 许可证](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md) 分发。 diff --git a/docs/src/zh-Hant/0-overview.md b/docs/src/zh-Hant/0-overview.md new file mode 100644 index 0000000..ca779a3 --- /dev/null +++ b/docs/src/zh-Hant/0-overview.md @@ -0,0 +1,47 @@ + +# 概覽 + +![PDIndexer 主視窗](../assets/cap-zh-Hant-auto/FormMain.png) + +PDIndexer 是一款用於分析一維粉末 X 光繞射圖譜的軟體。它可以顯示並分析粉末 X 光繞射儀所得的繞射圖譜，以及以德拜-謝樂 (Debye-Scherrer) 穿透式光學系統測得的同步輻射 X 光，還有中子飛行時間 (TOF) 測量所得的繞射圖譜。 + +它提供一整套粉末繞射分析所需的工具，包括多重圖譜的疊加顯示、與已知結晶的繞射線比對、以標準物質校正溫度與壓力、圖譜擬合，以及以最小二乘法精修晶格常數。 + +!!! note "關於本手冊" + 本頁僅為概覽。各功能的詳細操作方法，請參閱各自的專用頁面。 + +## 主要功能 + +PDIndexer 提供以下功能。 + +| 功能 | 說明 | +| --- | --- | +| 圖譜的顯示與比較 | 疊加並比較多個繞射圖譜。橫軸 (\(2\theta\) / \(d\) / \(q\)) 與縱軸的刻度可靈活切換。 | +| 與已知結晶比較 | 計算已知結晶的繞射線，並疊加於觀測圖譜上以進行鑑定。詳情請參閱 [晶體參數](3-crystal-parameter.md)。 | +| 以標準物質校正 | 使用 NaCl EOS、Pt EOS 等狀態方程 (EOS)，由標準物質的晶胞體積估算溫度與壓力。詳情請參閱 [狀態方程 (EOS)](5-equation-of-states.md)。 | +| 峰擬合 | 擬合繞射峰的位置、半高全寬 (FWHM) 與強度。詳情請參閱 [繞射峰擬合](6-fitting-diffraction-peaks.md)。 | +| 晶格常數精修 | 以最小二乘法由峰位置精修晶格常數。**晶胞搜尋器** 也可由峰位置搜尋晶格常數。 | +| 連續分析 | 以 **連續分析** 功能批次處理一系列檔案。詳情請參閱 [連續分析](7-sequential-analysis.md)。 | +| 匯入／匯出 | 可由 CIF、AMC 檔匯入結晶結構，並匯出為 CSV、TSV、GSAS (Rietveld) 格式。 | +| 自動載入 | 監看剪貼簿或資料夾，自動讀取由其他應用程式 (如 IPAnalyzer) 複製而來，或新建立的圖譜／結晶檔案。 | + +!!! tip "支援的資料" + 可處理範圍廣泛的圖譜，包括粉末 X 光繞射儀、同步輻射 X 光 (德拜-謝樂穿透式光學系統)，以及中子飛行時間 (TOF) 測量所得的資料。 + +## 授權條款 + +本軟體以 **MIT 授權條款** 發布 ([LICENSE.md](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md))。只要接受以下條件，任何人皆可免費自由使用本軟體。 + +- 您可以自由複製、散布、修改、重新散布修改版本、商業使用、有償販售，或以任何其他方式使用本軟體。 +- 重新散布時，請於原始碼中，或於隨附原始碼一併發布的獨立授權檔案中，附上本軟體的著作權聲明及本授權條款的完整內容。 +- 本軟體不提供任何保證。因使用本軟體而產生的任何問題，作者概不負責。 + +## 意見回饋 + +歡迎透過 GitHub [Issues](https://github.com/seto77/PDIndexer/issues) 提供您的意見與需求。原始碼公開於 [github.com/seto77/PDIndexer](https://github.com/seto77/PDIndexer)。 + +## 安裝與系統需求 + +PDIndexer 需要能執行 **.NET Desktop Runtime 6.0 以上版本** 的 Windows 作業系統。部分功能需要較大的運算資源，並採用多執行緒與 GPU 加速以提升速度。為求順暢使用，建議採用具備 16 GB 以上記憶體、8 核心以上 CPU 的 64 位元 Windows 10/11。 + +詳細的安裝步驟與系統需求，請參閱 [執行環境與安裝](appendix/runtime-and-installation.md)。 diff --git a/docs/src/zh-Hant/1-main-window.md b/docs/src/zh-Hant/1-main-window.md new file mode 100644 index 0000000..364dd6f --- /dev/null +++ b/docs/src/zh-Hant/1-main-window.md @@ -0,0 +1,150 @@ + +# 主視窗 + +啟動軟體後，會出現如下畫面。主視窗由中央的**圖譜繪製區**、上方的**選單列**與**工具列（功能清單）**、上方的頁籤選單（`水平軸`／`外觀 & 單一/多重圖譜`）、右上方的**圖譜清單**，以及右下方的**晶體清單**組成。 + +![PDIndexer 主視窗全貌](../assets/cap-zh-Hant-auto/FormMain.png) + +## 圖譜繪製區 + +此區域佔據視窗的大部分，顯示圖譜清單中勾選的圖譜。當在晶體清單中選取晶體時，也會在繞射峰的位置繪出繞射線。 + +### 滑鼠操作 + +| 操作 | 動作 | +| --- | --- | +| 左鍵拖曳 | 移動繞射線（變更晶體的晶格常數） | +| 右鍵拖曳 | 放大 | +| 右鍵點按 | 縮小 | +| 中鍵拖曳 | 平移顯示範圍 | + +水平軸與垂直軸的繪製範圍，可透過直接在繪製區上方的數值方塊（`2θ:`、`d:`、`Int.:`、`q:` 等，標籤依所選的水平軸模式而異）中輸入數值來變更。 + +!!! tip + 水平軸的顯示模式（角度、能量、晶面間距(d值) 等）可在 [`水平軸` 頁籤](#horizontal-axis-tab) 中切換。此設定僅影響顯示，不會變更圖譜本身的水平軸資料。 + +## 工具列（功能清單） + +工具列上的每個按鈕都能開關對應的分析視窗。 + +| 按鈕 | 功能 | 參閱 | +| --- | --- | --- | +| `結晶參數 (C)` | 開關晶體參數視窗。 | [晶體參數](3-crystal-parameter.md) | +| `剖面參數 (P)` | 開關圖譜參數視窗。 | [圖譜參數](4-profile-parameter.md) | +| `狀態方程 (E)` | 開關狀態方程視窗，以根據標準物質的晶胞體積估算壓力。 | [狀態方程](5-equation-of-states.md) | +| `繞射峰擬合 (F)` | 開關繞射峰擬合視窗，以擬合繞射峰（位置、半高全寬、強度）。 | [繞射峰擬合](6-fitting-diffraction-peaks.md) | +| `晶胞搜尋器` | 開關晶胞搜尋器視窗，以從峰位置搜尋晶格常數。 | — | +| `連續分析` | 開關連續分析視窗，以批次處理一系列檔案。 | [連續分析](7-sequential-analysis.md) | +| `原子位置搜尋器` | 開關原子位置搜尋視窗，以從繞射強度搜尋原子位置。 | — | +| `LPO 分析` | 開關 LPO（晶格優選取向）分析視窗。 | — | + +!!! note + 主要視窗也能以鍵盤快速鍵開關：`Ctrl+Shift+C`（晶體參數）、`Ctrl+Shift+E`（狀態方程）、`Ctrl+Shift+F`（擬合參數）、`Ctrl+Shift+D`（變更峰模式）。 + +## 選單列 + +### 檔案 + +| 項目 | 說明 | +| --- | --- | +| `讀取輪廓檔` | 讀取圖譜資料。除了本軟體自身的 `pdi`／`pdi2` 格式外，也可讀取 WinPIP 輸出的 `csv`、Fit2D 輸出的 `chi` 等格式。大多以角度－強度文字格式儲存的檔案也能讀取。 | +| `儲存輪廓檔` | 將所有已載入的圖譜以本軟體的 `pdi2` 格式儲存。 | +| `匯出選取的輪廓` | 將選取的圖譜匯出為逗號分隔（CSV）、定位點分隔（TSV），或 GSAS（Rietveld）資料檔。 | +| `載入晶體（做為新清單）` | 載入晶體清單檔（副檔名 `xml`）。目前的晶體清單會被捨棄。 | +| `載入晶體（並加入目前清單）` | 載入晶體清單檔（副檔名 `xml`），並附加到目前晶體清單的末尾。 | +| `儲存晶體` | 將目前的晶體清單儲存至檔案（副檔名 `xml`）。 | +| `匯入 CIF、AMC...` | 匯入 `cif` 或 `amc` 格式的結構資料檔，並加入目前的晶體清單。 | +| `將選取的晶體匯出為 CIF` | 將選取的晶體儲存為 `cif` 格式的結構資料檔。 | +| `將晶體還原為初始狀態` | 將晶體清單還原為初始（預設）狀態。 | +| `版面設定` | 開啟列印用的版面設定對話方塊。 | +| `預覽列印` | 顯示圖譜檢視器的預覽列印。 | +| `列印` | 列印。列印範圍為目前的角度與強度範圍。 | +| `複製到剪貼簿` | 將目前繪製的圖譜以點陣圖資料或中繼檔（向量）資料複製到剪貼簿。 | +| `另存為中繼檔` | 將目前繪製的圖譜以中繼檔格式儲存。支援 EMF（Enhanced Meta File）格式，儲存後的 `*.emf` 檔可在 PowerPoint 與 Word 中開啟。 | +| `關閉` | 關閉 PDIndexer。 | + +### 選項 + +| 項目 | 說明 | +| --- | --- | +| `工具提示` | 勾選後，會在主視窗顯示工具提示。 | +| `監視剪貼簿` | 監視剪貼簿，並自動匯入從其他應用程式（例如 IPAnalyzer）複製的圖譜／晶體資料。 | +| `監視檔案` | 監視指定的資料夾，並自動讀取新建立的 `.pdi` 圖譜檔。可從選擇對話方塊或直接輸入路徑來指定要監視的資料夾。 | +| `清除登錄檔 (勾選後重新啟動)` | 勾選後，會在結束時清除登錄檔中所有已儲存的設定（重新啟動即可重設）。 | +| `關閉時儲存晶體清單` | 勾選後，會在結束時自動儲存晶體清單，並於下次啟動時重新載入。 | + +### 巨集 + +`編輯器` 會開啟巨集編輯器視窗。PDIndexer 巨集功能的詳細說明請參閱 [巨集](8-macro.md)。 + +### 說明 + +| 項目 | 說明 | +| --- | --- | +| `關於` | 顯示著作權、版本與作者資訊，以及版本歷史。 | +| `程式更新` | 於線上檢查是否有較新版本，若有則下載／安裝。 | +| `提示` | 顯示使用提示（已棄用）。 | +| `說明 (web)` | 顯示本手冊。 | + +### 語言 + +切換介面語言。目前支援英文（`英文 (需重新啟動)`）與日文（`日文 (需重新啟動)`）。切換後需要重新啟動。 + +## 水平軸 頁籤 {#horizontal-axis-tab} + +`水平軸` 頁籤用於設定顯示軸的模式。此處的設定僅影響顯示，與實際的水平軸資料無關（實際的水平軸資訊可從 [圖譜參數](4-profile-parameter.md) 變更）。因此，即使使用了不同的 X 光源，也能對齊水平軸以便比較。例如，即使載入的圖譜是以 Cu Kα 線取得，也能以 Mo Kα 線波長的方式顯示。 + +| 項目 | 說明 | +| --- | --- | +| `讀取圖譜後，變更水平軸` | 勾選後，會自動將水平軸設定對齊新載入圖譜的設定。 | +| 2θ (degree) | 將水平軸設為角度。選擇 `X射線` 選項按鈕可得到 X 光的散射角；從下拉清單選擇特性 X 光源或 `Custom` 並指定波長。選擇 `電子` 選項按鈕可得到電子的散射角；指定加速電壓後，會計算相對論修正後的波長。 | +| Energy (eV) | 將水平軸設為能量（單位 eV）。此對應使用 EDX 偵測器的 X 光繞射實驗。請適當設定 EDX 的取出角。 | +| d-spacing (Å) | 將水平軸設為晶面間距(d值)。 | +| q | 將水平軸設為散射向量大小 \( q \)。 | + +散射角與晶面間距(d值)之間的關係由布拉格定律給出，其中 \( \lambda \) 為波長： + +$$ 2 d \sin\theta = n \lambda $$ + +## 外觀 & 單一/多重圖譜 頁籤 + +`外觀 & 單一/多重圖譜` 頁籤用於設定繪製外觀，以及單一／多重圖譜顯示。 + +### 刻度與顏色設定 + +| 項目 | 說明 | +| --- | --- | +| `刻度線` | 選擇是否顯示刻度（格線）線。 | +| `誤差棒` | 當資料含有誤差資訊時，顯示誤差棒。 | +| `顏色` | 設定顯示顏色，例如 `背景顏色`、`刻度線` 與 `刻度文字`。 | + +### 單一/多重圖譜 + +目前勾選的模式即為目前使用中的模式。 + +| 項目 | 說明 | +| --- | --- | +| `單一圖譜` | 單一圖譜模式。當載入圖譜，或透過剪貼簿從 IPAnalyzer 傳送圖譜時，舊圖譜會被刪除，並繪出新圖譜。 | +| `多重圖譜` | 多重圖譜模式。新圖譜會被載入並疊加在既有圖譜之上。 | +| `各圖譜間的強度位移` | 設定疊加多筆資料時，各筆資料間的強度位移。此設定僅為了維持顯示的易讀性，實際資料不會被變更。 | +| `自動變更顏色` | 勾選後，會自動變更圖譜的繪製顏色。 | + +### 垂直軸 + +指定垂直軸（強度）要以原始計數（`原始計數`）或每步計數（`每步計數 (CPS)`）顯示。也可指定垂直軸要以線性（`線性`）或對數（`對數`）刻度顯示。 + +## 圖譜清單 + +顯示並選取已載入的圖譜。在 `單一圖譜` 模式下會停用。 + +在多重圖譜模式下，已載入的圖譜會以清單顯示，只有勾選的圖譜會繪製在中央的繪製區中。更詳細的圖譜設定可透過勾選方塊下方的 `剖面參數` 核取方塊來進行（參閱 [圖譜參數](4-profile-parameter.md)）。 + +## 晶體清單 + +顯示並設定晶體清單。勾選項目後，會在繞射峰的位置繪出繞射線。預設狀態下，已預先登錄約 80 種晶體。 + +!!! note "特殊列" + - 第一列（第 0 列）為 **Flexible Crystal**（青色背景），用於繪製任意的繞射線。 + - 上方的列（粉紅色背景，例如 `NaCl EOS` 與 `Pt EOS`）保留作為狀態方程（EOS）計算用的標準物質。 + +更詳細的晶體設定可透過勾選方塊下方的 `結晶參數 (C)` 核取方塊來進行（參閱 [晶體參數](3-crystal-parameter.md)）。`全部勾選/取消` 可一次勾選或取消整個晶體清單。 diff --git a/docs/src/zh-Hant/2-pattern-profiles.md b/docs/src/zh-Hant/2-pattern-profiles.md new file mode 100644 index 0000000..aad7ca1 --- /dev/null +++ b/docs/src/zh-Hant/2-pattern-profiles.md @@ -0,0 +1,95 @@ + +# 繞射圖譜 + +本頁說明 PDIndexer 所處理的「圖譜資料」本身（測量資料集），以及如何載入、顯示與匯出。載入後的處理──平滑化、背景扣除等──則在 [圖譜參數](4-profile-parameter.md) 視窗中進行。支援的副檔名完整清單請參閱 [檔案格式](appendix/file-formats.md)。 + +![PDIndexer 主視窗，中央顯示圖譜，左側為圖譜清單與晶體清單。](../assets/cap-zh-Hant-auto/FormMain.png) + +## 何謂圖譜 + +圖譜是粉末繞射測量所得到的一維「橫軸 vs. 強度」資料集。橫軸依測量幾何方式，以下列其中一種方式表示： + +- 角度分散型繞射（一般 X 光繞射）為 \( 2\theta \)（繞射角） +- 能量分散型測量（白色 X 光、SSD 偵測）為能量 +- 中子飛行時間（TOF）法為飛行時間 +- 無論何種情形，資料在內部皆可轉換為晶面間距(d值) \( d \) 或散射向量 \( q \) 來處理 + +縱軸為繞射強度，可顯示為 `Raw Counts`（原始計數）或 `Count per Step (CPS)`（每步計數），並可選擇線性或對數尺度（詳見 [主視窗](1-main-window.md) 頁面中的 `Vertical Axis`）。 + +## 支援的輸入格式 + +`File ▸ Read profile(s)` 可載入 PDIndexer 本身的格式，以及其他程式的輸出與通用文字格式。 + +| 副檔名 | 內容 | +| --- | --- | +| `pdi` / `pdi2` | PDIndexer 原生圖譜格式（包含軸設定與處理資訊） | +| `csv` | WinPIP 輸出（以逗號分隔） | +| `chi` | Fit2D 輸出 | +| `tsv` | 以定位點分隔的文字 | +| `ras` | Rigaku（RAS）格式 | +| `nxs` | NeXus 格式 | +| `npd` / `xbm` / `rpt`（`rpf`） | SSD（半導體偵測器）原始資料 | +| 其他文字 | 一般而言，任何兩欄的角度（或 d 值）－強度文字皆可讀取 | + +!!! note "讀取通用文字" + 以角度－強度文字格式儲存的檔案，即使不屬於上述標準格式，通常也能讀取。若無法判斷橫軸類型或波長／能量，請在下述的 `Data Converter` 對話方塊中指定。 + +各格式的詳細規格彙整於 [檔案格式](appendix/file-formats.md)。 + +## 載入方式 + +圖譜可透過下列幾種方式載入。 + +- **選單** — `File ▸ Read profile(s)`。可一次選取多個檔案。 +- **拖放** — 從檔案總管將檔案拖放至主視窗。 +- **監視剪貼簿** — 啟用 `Option ▸ Watch Clipboard` 後，會自動匯入從其他應用程式（例如 IPAnalyzer 或 CSManager）複製的圖譜／晶體。 +- **監視檔案** — 啟用 `Option ▸ Watch File`，並以 `Set Directory to the watch` 選擇資料夾後，該資料夾內新建立的 `pdi` 圖譜檔會自動讀入。這對連續測量時的即時顯示相當方便。 + +!!! tip "自動對齊橫軸" + 勾選 `After reading profile, change horizontal axis` 後，讀入新圖譜的當下即會將橫軸顯示切換為與該圖譜一致。 + +## 單一圖譜模式與多重圖譜模式 + +以主視窗右側的 `Single/Multi Profile` 切換顯示模式。 + +- **`Single Profile`** — 載入新圖譜時會取代先前的資料，同一時間僅顯示一份圖譜。 +- **`Multi Profiles`** — 已載入的圖譜會重疊顯示。使用 `Increasing intensity by a profile` 可讓各圖譜的強度略微偏移，以便更容易區分多條曲線。啟用 `Change automatically color` 會自動為每份圖譜指定繪圖顏色。 + +## 圖譜清單 + +主視窗左側的 `Profile` 清單會顯示所有已載入的圖譜。 + +- 只有勾選的圖譜才會繪製於中央檢視區。使用 `Check/Uncheck all` 可一次切換全部勾選狀態。 +- 點按 `Color` 欄可變更各圖譜的繪圖顏色。 +- 調整清單中項目的順序，可調整重疊繪圖的順序。 +- 在單一圖譜模式下此清單會停用，於多重圖譜模式下則會顯示多份圖譜。 + +更詳細的圖譜設定（名稱、線型、平滑化、背景扣除、軸修正、圖譜運算等）可在勾選清單下方的 `Profile Parameter` 核取方塊後，於 [圖譜參數](4-profile-parameter.md) 視窗中進行。 + +## Data Converter 對話方塊 + +當載入無法判斷橫軸類型的通用文字檔，或 SSD（能量分散型）原始資料時，會開啟 `Data Converter` 對話方塊，供你指定所讀入資料的橫軸及其相關參數。 + +![Data Converter 對話方塊，含橫軸設定、曝光時間與 EDX 選項。](../assets/cap-zh-Hant-auto/FormDataConverter.png) + +此對話方塊可設定下列項目。 + +| 項目 | 內容 | +| --- | --- | +| 橫軸設定 | 指定資料的橫軸類型（X 光波長／能量、2θ、中子 TOF 長度／角度等）及對應的來源參數。 | +| `Exposure time (per step)` | 每個資料步的曝光（測量）時間，單位為秒。用於 CPS 換算；小於等於 0 的值會視為 1。 | +| `Deconvolution` | Kα2 去除功能已移至 [圖譜參數](4-profile-parameter.md) 表單。若要去除，請將 X 光源選為 Kα1。 | +| `For SSD data` 下的 `Low energy cutoff` | 捨棄 EDX 能譜中低於右側閾值（eV）的低能量側部分。 | + +當橫軸類型為能量分散型（白色 X 光、EDX）時，請輸入能量校正係數 `E = a₀ + a₁ n + a₂ n²`（E：能量，單位 eV；n：通道編號），以將通道編號轉換為能量。按一下 `OK` 套用設定並轉換資料，或按 `Cancel` 中止匯入。 + +## 匯出圖譜 + +- **`File ▸ Save profile(s)`** — 以 PDIndexer 原生的 `pdi2` 格式儲存所有已載入的圖譜，並保留軸設定與處理資訊。 +- **`File ▸ Export the selected profile(s)`** — 以下列其中一種格式匯出所選取的圖譜： + - `as CSV (comma separated values) file` — 以逗號分隔（角度、強度） + - `as TSV (tab separated values) file` — 以定位點分隔 + - `as GSAS file` — GSAS（Rietveld）資料格式 + +!!! note "儲存圖形" + 若要儲存繪製出的圖形而非圖譜資料，請使用 `File ▸ Copy to Clipboard` 或 `File ▸ Save as Metafile`（EMF）。EMF 是一種可匯入 PowerPoint 與 Word 的向量格式。 diff --git a/docs/src/zh-Hant/3-crystal-parameter.md b/docs/src/zh-Hant/3-crystal-parameter.md new file mode 100644 index 0000000..4cff4b8 --- /dev/null +++ b/docs/src/zh-Hant/3-crystal-parameter.md @@ -0,0 +1,223 @@ + +# 晶體參數 + +按一下主視窗工具列上的 `Crystal Parameter` 圖示，會開啟下圖所示的子視窗。在這裡設定要顯示哪些結晶的繞射峰，以及這些峰要如何繪製。視窗下半部內建了用於搜尋與匯入結構的結晶資料庫。 + +![晶體參數視窗](../assets/cap-zh-Hant-auto/FormCrystal.png) + +視窗大致分為四個主要區域。 + +| 區域 | 用途 | +| --- | --- | +| `Diffraction Peak Option` | 繞射線的顯示方式 | +| `Crystal List` | 與主視窗共用的結晶勾選清單 | +| `Crystal Information` | 所選結晶的詳細參數（分頁） | +| `Crystal database` | 以 AMCSD 為基礎的搜尋與匯入 | + +--- + +## Diffraction Peak Option + +設定繞射線的顯示方式。 + +### Show peaks over profiles + +選擇是否將繞射線疊加顯示在圖譜資料上。 + +### Calculate intensity ratio {#calculate-intensity-ratio} + +選擇是否依據結構資料計算繞射強度（比率）。 + +!!! note + 若尚未輸入原子位置，無論勾選狀態為何，都不會計算強度。輸入原子資料的方式請參閱 [原子資訊分頁](#atom-info-tab)。 + +### Scalable intensity + +選擇是否可在不改變相對強度比的情況下，整體縮放所有繞射線。 + +### Show peaks under profile + +選擇是否在圖譜下方繪製繞射峰。 + +#### Peak height + +以像素（`pixel`）為單位，設定圖譜下方所繪峰的高度。 + +### Combine adjacent peaks + +選擇是否合併結晶學上非等價、但 2θ 值幾乎相同或完全相同的峰的強度。 + +例如，在立方晶系中 (333) 與 (115) 面雖為非等價，卻具有完全相同的晶面間距(d值)，因此在觀測上會重疊。勾選此方塊即可顯示它們合併後的強度。 + +| Item | Description | +| --- | --- | +| `Angle threshold` | 峰要多接近才會被合併，以角度（`°`）表示。 | +| `Energy threshold` | 針對能量色散資料，以能量（`eV`）表示的合併範圍。 | + +!!! tip + 舊版手冊以埃（ångström）表示閾值，但現行版本則依橫軸類型，以角度（`°`）或能量（`eV`）指定。 + +### Hide peaks below + +選擇是否移除相較於最強繞射線過弱的峰。截止值以相對於最強線的比率（`rel.%`）表示。 + +### Show peak indices + +選擇要為哪些結晶標示繞射線指數（米勒指數）。 + +| Option | Target | +| --- | --- | +| `all checked crystals` | 所有已勾選的結晶 | +| `only selected crystal` | 僅清單中目前選取的結晶 | + +--- + +## Crystal List + +![結晶清單](../assets/cap-zh-Hant-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.png) + +這裡顯示與主視窗的 Profile 勾選清單相同的資訊。已勾選的結晶，其繞射線會顯示於主視窗中。每一列會顯示勾選方塊（`Check`）、繪製顏色（`PeakColor`）以及結晶名稱（`Crystal`）。 + +### Up/Down arrow buttons (↑ / ↓) + +變更結晶的排列順序。 + +!!! note + 第 1 到第 6 列保留給狀態方程（EOS）使用，無法重新排序。詳情請參閱 [Equation of state](5-equation-of-states.md)。 + +### Add + +將右側結晶資訊區域（詳見下文）中設定的結晶，以新項目的形式加入清單。 + +### Replace + +以右側結晶資訊區域中設定的結晶，取代目前選取的結晶。 + +### Delete + +從清單中移除目前選取的結晶。 + +### Delete all + +從清單中移除所有結晶。 + +--- + +## Crystal Information {#crystal-information} + +![結晶資訊控制項](../assets/cap-zh-Hant-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageBasicInfo.png) + +以多個分頁編輯並顯示所選結晶的詳細資訊。主要分頁如下。 + +| Tab | Contents | +| --- | --- | +| `基本資訊` | 晶格常數、晶系、空間群等基本資訊 | +| `原子資訊` | 原子種類、佔有率、座標與溫度因子 | +| `Ref.` | 出處論文、作者等參考文獻資訊 | +| `EOS` | 壓縮與熱膨脹的狀態方程設定 | + +### 基本資訊分頁 + +設定晶格常數（a, b, c, α, β, γ）、晶系、空間群等基本資訊。選擇空間群後，可編輯的晶格常數與原子座標的自由度會自動受到限制。 + +!!! tip + 在晶格常數欄位按滑鼠右鍵，會顯示可將晶格常數還原至應用程式啟動時（或從資料庫匯入結構時）數值的選單。在透過精修變更數值後，想要恢復為原始參考值時相當方便。 + +### 原子資訊分頁 {#atom-info-tab} + +![原子資訊分頁](../assets/cap-zh-Hant-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageAtom.png) + +設定每個原子的元素、佔有率、分率座標，以及等向性／非等向性溫度因子。在此輸入原子位置後，即可透過 [Calculate intensity ratio](#calculate-intensity-ratio) 計算繞射強度。 + +### Ref. tab + +![Ref. 分頁](../assets/cap-zh-Hant-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageReference.png) + +保存作為結晶結構出處的論文標題、期刊名稱及作者等參考文獻資訊。從結晶資料庫匯入的結構會自動填入此資訊。 + +### EOS tab + +![EOS 分頁](../assets/cap-zh-Hant-auto/FormCrystal.splitContainer1.groupBox3.crystalControl.tabControl.tabPageEOS.png) + +設定各結晶的狀態方程（EOS），用以決定晶格常數如何隨壓力與溫度變化。主要輸入欄位如下。 + +| Field | Description | +| --- | --- | +| `Use EOS` | 為此結晶啟用 EOS 壓力計算。 | +| `T0` / `Temperature` | 參考溫度／量測溫度。 | +| `V0` | 參考晶胞體積。 | +| `K0`, `K'0` | 等溫體積模數及其壓力導數。 | +| Isothermal form | `BM3`（三階 Birch-Murnaghan，預設）／ `BM4` ／ `Vinet` ／ `AP2` ／ `Keane`。 | +| Thermal pressure | `Mie-Grüneisen`（預設；參數 \( \gamma_0, \theta_0, q \)）／ `T-dependence K0&V0`。 | + +各公式與符號定義請參閱 [Equation of state](5-equation-of-states.md)。 + +--- + +## Crystal database + +![結晶資料庫](../assets/cap-zh-Hant-auto/FormCrystal.splitContainer1.groupBox4.crystalDatabaseControl.png) + +提供超過 20,000 筆結晶結構的搜尋與匯入功能。此資料庫以 American Mineralogist Crystal Structure Database（AMCSD）為基礎。 + +!!! warning "Citation" + 使用此結晶資料時，請詳閱 ，並務必引用以下文獻。 + + > Downs, R.T. and Hall-Wallace, M. (2003) The American Mineralogist Crystal Structure Database. *American Mineralogist* **88**, 247-250. + +### Table + +列出資料庫中所收錄的結晶。若已輸入搜尋條件，則僅顯示符合條件的結晶。 + +在表格中選取任一結晶，會將其資訊傳送至 [Crystal Information](#crystal-information)。若要將其加入結晶清單，請在結晶清單區域按下 `Add` 或 `Replace` 按鈕。 + +### Search options + +![搜尋選項](../assets/cap-zh-Hant-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.png) + +輸入搜尋條件。輸入後按下 `Search` 按鈕或 Enter 鍵。每個條件都可透過其勾選方塊啟用或停用。 + +#### Name + +輸入結晶名稱。 + +#### Elements + +![以元素及晶胞參數搜尋](../assets/cap-zh-Hant-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxCellParameter.png) + +按下 `Periodic Table` 按鈕會開啟另一個視窗，用來選擇要搜尋的元素。每個元素按鈕每按一次就會切換其狀態。 + +視窗上方的按鈕可一次切換所有元素的狀態。 + +| Button | Meaning | +| --- | --- | +| `may or not include` | 該元素可含可不含（清除所有元素的限制條件）。 | +| `must include` | 必須包含（僅保留包含所有指定元素的結晶）。 | +| `must exclude` | 必須排除（移除包含任一指定元素的結晶）。 | + +!!! tip + 勾選 `Ignore scattering factor` 可在不考慮散射因子的情況下進行搜尋。 + +#### Reference + +輸入論文標題、期刊名稱或作者姓名。 + +#### Crystal System + +以指定晶系的方式搜尋。 + +#### Cell Params + +輸入晶格常數及容許誤差。 + +#### d-spacing + +![以晶面間距(d值)搜尋](../assets/cap-zh-Hant-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDspacing.png) + +輸入強繞射線的晶面間距(d值)及容許誤差。 + +#### Density + +![以密度搜尋](../assets/cap-zh-Hant-auto/FormCrystal.splitContainer1.groupBox4.panel1.searchCrystalControl.flowLayoutPanel1.groupBoxDensity.png) + +輸入密度及容許誤差。 diff --git a/docs/src/zh-Hant/4-profile-parameter.md b/docs/src/zh-Hant/4-profile-parameter.md new file mode 100644 index 0000000..88f518a --- /dev/null +++ b/docs/src/zh-Hant/4-profile-parameter.md @@ -0,0 +1,167 @@ + +# 圖譜參數 + +按一下主視窗上的 `Profile parameter` 圖示，即可開啟這個子視窗。您可以在此對已載入的圖譜進行詳細設定，並套用各種數值處理。 + +![Profile Parameter 視窗全貌](../assets/cap-zh-Hant-auto/FormProfileSetting.png) + +視窗左側是 [Profile 檢查清單](#profile)，右側則分為三個頁籤 — [圖譜處理](#profile-processing)、[座標軸設定](#axis-setting)、[圖譜運算](#profile-operator)。每個處理步驟都可用核取方塊切換開/關，並依由上而下的順序套用。 + +!!! note + 在此視窗所做的設定，會即時反映到 [主視窗](1-main-window.md) 的圖譜上。至於晶體側的設定，例如橫軸單位、繞射線的指數標籤等，請參閱 [Crystal Parameter](3-crystal-parameter.md)。 + +--- + +## Profile 檢查清單 {#profile} + +視窗左側的清單，顯示與主視窗 Profile 檢查清單相同的資訊。在清單中選取一個圖譜後，該圖譜即成為視窗右側各項處理與設定的對象。 + +| 項目 | 說明 | +| --- | --- | +| `↑` `↓`（上下箭頭按鈕） | 變更圖譜在清單中的排列順序。 | +| `Delete` | 刪除選取的圖譜。 | +| `Delete all` | 刪除所有圖譜。 | + +在清單下方的 `Basic property` 區域，可編輯選取圖譜的基本屬性。 + +| 項目 | 說明 | +| --- | --- | +| `Line Color` | 按一下即可變更選取圖譜的繪圖顏色。 | +| `Line Width` | 設定圖譜的線條粗細（`pt`）。 | +| `Profile Name` | 設定圖譜的名稱。 | +| `Comment` | 自由輸入的註解欄位。 | + +--- + +## 圖譜處理 {#profile-processing} + +在 `Profile processing` 頁籤中，可對選取的圖譜套用各種數值處理。步驟 1–7 各自可用核取方塊獨立啟用，已啟用的項目會依編號順序套用。 + +### 1. 2θ offset {#two-theta-offset} + +![2θ offset 面板](../assets/cap-zh-Hant-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelTwoThetaOffset.png) + +`1. 2θ offeset (for angle-dispersive diffractmetry)` 用於修正角度分散型繞射資料的角度。修正式是關於 \( \tan\theta \) 的二次函數。 + +$$ \Delta(2\theta) = a_0 + a_1 \tan\theta + a_2 \tan^2\theta $$ + +若圖譜中包含內部標準物質（晶格常數已知的樣品），可按下 `Calibration using an internal standard` 按鈕，並依照提示訊息操作；二次函數的係數即會自動決定。在校正對話方塊中，觀測峰位會與標準物質的理論峰位進行對應，並擬合出係數。 + +![2θ 校正對話方塊](../assets/cap-zh-Hant-auto/FormTwoThetaCalibration.png) + +`Reset` 按鈕可將您已設定的偏移係數重設。 + +!!! tip + 內部標準物質通常是晶格常數已精確測定的材料，例如 Si 或 LaB₆。校正完成後，修正過的 2θ 值會直接用於後續的所有分析。 + +### 2. Mask and Interpolation {#mask} + +![遮罩與內插面板](../assets/cap-zh-Hant-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelMaskingMode.png) + +`2. Mask and Interpolation` 會遮罩指定的角度範圍（或能量範圍），並使用遮罩範圍外側的強度對圖譜進行內插。 + +| 項目 | 說明 | +| --- | --- | +| `Set Masking range` | 指定要遮罩的橫軸範圍。 | +| `Point No.` | 指定內插時所使用的端點（各側）點數。 | +| `Polynomial order` | 指定內插所使用多項式的次數。 | +| `Save Masking Ranges` / `Read Masking Ranges` | 將設定的遮罩範圍儲存至檔案，或讀回設定。 | +| `Delete` / `Delete all` | 刪除個別遮罩範圍，或刪除全部遮罩範圍。 | + +### 3. Smoothing {#smoothing} + +![平滑化面板](../assets/cap-zh-Hant-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelSmoothing.png) + +`3. Smoothing` 會對選取的圖譜套用平滑化處理。平滑化演算法採用 `Savitzky-Golay` 方法。 + +此方法會針對每個感興趣的 \(x\) 位置，對該點 \(\pm\) `Point No.` 範圍內的資料，以 `Order` 次多項式進行最小二乘法擬合，並將所得函數 \(F(x)\) 的值，採用為該 \(x\) 位置的新強度值。 + +!!! note + 當 `Order` \(= 1\) 時，Savitzky–Golay 平滑化等同於簡單移動平均。增加 `Order` 可更好地保留峰形，增加 `Point No.` 則會加強平滑化效果。 + +### 4. Bandpass filter {#bandpass} + +![帶通濾波器面板](../assets/cap-zh-Hant-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBandPassFilter.png) + +`4. Bandpass filter` 使用傅立葉變換（FFT）截除高於或低於指定頻率的成分。 + +| 項目 | 說明 | +| --- | --- | +| `Cut high-freq. over` | 移除頻率高於指定值的成分（降低高頻雜訊）。 | +| `Cut low-freq. under` | 移除頻率低於指定值的成分（去除緩慢變化的背景）。 | + +### 5. Remove Kα2 {#remove-ka2} + +`5. Remove Kα2 (if Kα1 is used as X-ray source)`：若選取的圖譜是以 Kα1 與 Kα2 未分離的 X 射線測量所得，且載入時指定為 Kα1，勾選此項即可去除源自 Kα2 的繞射強度。 + +!!! warning + 此處理僅在選定 Kα1 作為 X 射線源時有效。請在 [座標軸設定](#axis-setting) 頁籤中確認並設定橫軸單位與輻射種類。 + +### 6. Background {#background} + +![背景減除面板](../assets/cap-zh-Hant-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelBackgroundSubtraction.png) + +`6. Background` 會從圖譜中減除背景，有兩種方法。 + +#### B-Spline curve + +按下 `Auto Detect` 即可自動計算並減除背景。透過 `Point No.` 可設定自動搜尋背景控制點的最大數量。 + +您也可以手動變更控制點。以滑鼠拖曳主視窗上繪製的圓形控制點，即可建立合適的曲線。 + +#### Reference + +您可以指定另一個圖譜作為選取圖譜的背景。勾選 `Show background profile` 即可顯示目前作為背景使用的圖譜。 + +!!! note + 背景減除（步驟 6）不包含在下述 `Apply for all profiles` 按鈕的批次套用範圍內。 + +### 7. Normalize intensity {#normalize} + +![強度正規化面板](../assets/cap-zh-Hant-auto/FormProfileSetting.tabControl1.tabPage2.flowLayoutPanel1.panelNormarizeIntensity.png) + +`7. Normarize intensity` 會將圖譜正規化，使指定橫軸範圍內的 `Average` 或 `Maximum` 成為指定的強度值。 + +| 項目 | 說明 | +| --- | --- | +| `Average` / `Maximum` | 選擇以範圍內的平均值或最大值作為基準。 | +| `intensity between` | 指定要處理的橫軸範圍。 | +| `to` | 指定正規化後的目標強度值。 | + +### Apply for all profiles button {#apply-all} + +`Apply for all profiles (without background setting)` 按鈕，會將步驟 1–7 的設定（**不含 6. Background**）一次套用到所有圖譜。 + +--- + +## 座標軸設定 {#axis-setting} + +在 `Axis setting` 頁籤中，可變更選取圖譜的橫軸單位、輻射（入射光束）種類，以及入射光束能量。 + +| 項目 | 說明 | +| --- | --- | +| `Horizontal axis setting` | 變更目前的橫軸單位（`horizontal unit`）。搭配 `Shift` 也可以將整個橫軸偏移。 | +| `Exposure Time` | 設定 CPS 模式（`(for CPS mode)`）所使用的曝光時間（`sec.`）。 | +| `Vertical axis setting` | 與縱軸相關的設定。 | + +!!! note + 此處的座標軸設定會變更圖譜本身所持有的物理資訊（單位、輻射種類、能量）。這與主視窗中僅供顯示用的座標軸轉換不同，會影響資料本身的解讀方式。由於輻射種類與能量會直接影響繞射線位置的計算，請務必設定正確的數值。 + +--- + +## 圖譜運算 {#profile-operator} + +在 `Profile Operator` 頁籤中，可對多個圖譜進行平均化，以及在圖譜之間進行算術運算。 + +指定要計算的目標圖譜與欲執行的運算後，按下 `Calculate` 按鈕，運算結果即會以新圖譜的形式新增。 + +| 模式 | 說明 | +| --- | --- | +| `Average` | 將多個圖譜平均化。 | +| `Profile and value` | 在圖譜與純量值之間進行運算。 | +| `Two profiles` | 在兩個圖譜之間進行算術運算（例如加法）。 | + +透過 `Output name of the profile` 可指定產生之圖譜的名稱（預設值為 `Result #01`）。 + +!!! tip + 此功能可用於，例如將多次測量的資料平均化以提升訊噪比（S/N），或取兩個圖譜的差值以擷取其間的變化。 diff --git a/docs/src/zh-Hant/5-equation-of-states.md b/docs/src/zh-Hant/5-equation-of-states.md new file mode 100644 index 0000000..ef3d49f --- /dev/null +++ b/docs/src/zh-Hant/5-equation-of-states.md @@ -0,0 +1,691 @@ + +# 狀態方程 + +按一下主視窗工具列上的 `Equation of States`（狀態方程）圖示，會開啟下方所示的視窗。此工具可根據標準物質的狀態方程（EOS, Equation of State）計算壓力。 + +![狀態方程視窗全貌](../assets/cap-zh-Hant-auto/FormEOS.png) + +在高壓實驗中，會將作為壓力基準的標準物質（壓力標記物）與試料一同放入測量，再由該標準物質的晶格常數（體積）與已知的狀態方程反推壓力。本工具即用於執行此計算。 + +## 使用方式 + +1. 使用視窗上方的核取方塊，選擇要求出壓力的標準物質。 +2. 針對每個選定的物質，計算結果（壓力）會顯示在視窗下方。 +3. 您可以直接輸入晶格常數（`a`、`a0`）或體積（`V`、`V0`）來進行計算。 +4. 在主視窗中以滑鼠拖曳繞射線時，其數值會立即反映到狀態方程的計算結果中。 + +!!! note "與晶體列表的對應關係" + 標準物質對應於晶體列表中以粉紅色列顯示的晶體。系統預設提供約 10 種物質，包括金（Au）、鉑（Pt）、NaCl-B1、NaCl-B2、方鎂石（MgO）、剛玉（Al2O3）、氬（Ar）、錸（Re）、鉬（Mo）、鉛（Pb）等。 + +## 支援的標準物質 + +可透過視窗上方核取方塊選取的標準物質列於下表。每種物質提供多位研究者的狀態方程（出處），已選取項目的結果會個別顯示。 + +| 標準物質 | 說明 | +| --- | --- | +| `Au (Gold)` | 金 | +| `Pt (Platinum)` | 鉑 | +| `NaCl (B1)` | 氯化鈉（B1 結構，岩鹽型） | +| `NaCl (B2)` | 氯化鈉（B2 結構，CsCl 型） | +| `MgO (Periclase)` | 氧化鎂（方鎂石） | +| `Al2O3 (Corundum)` | 氧化鋁（剛玉） | +| `Ar` | 氬 | +| `Re` | 錸 | +| `Mo` | 鉬 | +| `Pb` | 鉛 | +| `hBN` | 六方氮化硼 | + +## 輸入參數 + +每種物質的 `groupBox` 可輸入或讀取以下數值。 + +| 項目 | 說明 | +| --- | --- | +| `a` / `V` | 量測所得的晶格常數或體積。在主視窗拖曳繞射線時會自動更新。 | +| `a0` / `V0` | 常壓（基準狀態）下的晶格常數或體積。 | +| `Temperature` | 試料溫度。用於包含熱壓力的狀態方程（高溫 EOS）。 | +| `T0` | 基準溫度。與 `Temperature` 搭配使用，以套用熱壓力修正。 | + +!!! tip "考慮溫度的狀態方程" + 部分出處支援包含熱壓力（thermal pressure）的高溫狀態方程。將 `Temperature` 與 `T0` 依實驗條件輸入後，即可得到含溫度修正的壓力。以 Mie-Grüneisen(-Debye) 模型為基礎的公式，例如 `Sakai+(11)` 的 Vinet/BM 形式，即屬此類。 + +## 各物質的出處（參考文獻） + +每種物質的 `groupBox` 都列出多個出處的狀態方程，並同時顯示各公式計算出的壓力。您可依研究或量測條件比較並選擇最合適的出處。以下為代表性物質的出處範例。 + +### 金 + +![金的狀態方程出處清單](../assets/cap-zh-Hant-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxGold.png) + +對於金（`Au (Gold)`），可使用 `Yokoo (09)`、`Matsui (09)`、`Holmes (89)`、`Jamieson (82)`、`Fratanduono (21)` 等狀態方程。 + +### NaCl（B1 結構） + +![NaCl-B1 的狀態方程出處清單](../assets/cap-zh-Hant-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxNaClB1.png) + +對於 `NaCl (B1)`，可使用 `Brown (99)`、`Sakai+`、`Matsui (12)` 等狀態方程。 + +### 方鎂石（MgO） + +![方鎂石 MgO 的狀態方程出處清單](../assets/cap-zh-Hant-auto/FormEOS.tableLayoutPanel1.flowLayoutPanel1.groupBoxPericlase.png) + +對於 `MgO (Periclase)`，可使用 `Tange (09) BM`、`Tange (09) Vinet`、`Aizawa (06)`、`Dewaele (00)`、`Jackson (98)` 等狀態方程。 + +!!! note "其他物質" + 鉑（`Pt (Platinum)`：`Fratanduono (21)`、`Holmes (89)` 等）、`NaCl (B2)`（`Sakai (02)`、`Ueda+(08)` 等）、剛玉（`Al2O3 (Corundum)`：`Sata (02)` 等）、`Ar`（`Dubrovinsky (98)`、`Ross et al. (86)`、`Jephcoat (98)` 等）、`Re`（`Zha et al. (04)` 等）、`Mo`（`Zhao+(00)`、`Huang+(16) MGD` 等）、`Pb`（`Strässle+(14)` 等），同樣也提供多種出處可供選擇。 + +## 狀態方程的理論 + +狀態方程 \( P = P(V, T) \) 表示物質的壓力、體積、溫度之間的關係；本工具的作用就是由量測所得的體積 \( V \) 求出壓力 \( P \)。壓力以基準溫度下的 **等溫壓縮項** \( P_\text{st}(V) \) 加上因溫度差而產生的 **熱壓力項** \( \Delta P_\text{th} \) 之和計算。 + +$$P(V, T) = P_\text{st}(V) + \Delta P_\text{th}(V, T)$$ + +以下的通用公式是本表單計算各標準物質壓力時所依循的共通架構；各出處會將公開的參數代入此架構，或使用出處特有的公式（各出處的具體公式與參數請參閱下方的[各出處的計算公式](#per-source)）。至於晶體資訊控制項中，逐一晶體設定 EOS 的狀態方程分頁，請參閱[晶體參數](3-crystal-parameter.md)。 + +### 符號 + +| 符號 | 意義 | +| --- | --- | +| \( V_0,\ V \) | 基準狀態、量測狀態下的晶胞體積 | +| \( K_0 \) | 基準溫度、基準體積下的等溫體積彈性模數 | +| \( K_0' \) | \( K_0 \) 對壓力的一階微分 | +| \( K_0'' \) | \( K_0 \) 對壓力的二階微分（BM4 使用） | +| \( T_0,\ T \) | 基準溫度、量測溫度 | +| \( \gamma_0 \) | 基準體積下的 Grüneisen 常數 | +| \( \theta_0 \) | 基準體積下的 Debye 溫度 | +| \( q \) | Grüneisen 常數的體積相依性 | +| \( n \) | 每化學式單位的原子數 | +| \( R \) | 氣體常數 | + +### 等溫壓縮項 \( P_\text{st}(V) \) + +設壓縮比為 \( x = V_0/V \)。 + +**三階 Birch-Murnaghan 式（BM3，預設）** + +$$P_\text{st} = \tfrac{3}{2}K_0\left(x^{7/3} - x^{5/3}\right)\left[1 + \tfrac{3}{4}(K_0' - 4)\left(x^{2/3} - 1\right)\right]$$ + +**Vinet 式**：令 \( y = (V/V_0)^{1/3} \)，則 + +$$P_\text{st} = 3K_0\,\frac{1-y}{y^2}\,\exp\!\left[\tfrac{3}{2}(K_0' - 1)(1 - y)\right]$$ + +此外，四階 Birch-Murnaghan 式（**BM4**，加入含 \( K_0'' \) 的高階項）、**AP2** 及 **Keane** 式也可供選擇。 + +### 熱壓力項 \( \Delta P_\text{th}(V, T) \) + +**Mie-Grüneisen-Debye 模型（預設）**：以莫耳體積 \( V_m \)（基準為 \( V_{m0} \)）表示時，Grüneisen 常數與 Debye 溫度為 + +$$\gamma = \gamma_0\left(\frac{V_m}{V_{m0}}\right)^{q},\qquad \theta = \theta_0\exp\!\left[\frac{\gamma_0 - \gamma}{q}\right]$$ + +熱壓力則為 + +$$\Delta P_\text{th} = \frac{\gamma}{V_m}\Bigl[E_\text{th}(T,\theta) - E_\text{th}(T_0,\theta)\Bigr]$$ + +其中 \( E_\text{th} \) 為 Debye 內能 + +$$E_\text{th}(T,\theta) = 9nRT\left(\frac{T}{\theta}\right)^3\int_0^{\theta/T}\frac{t^3}{e^t - 1}\,dt.$$ + +**T-dependence K0&V0 模型**：將體積彈性模數與基準體積視為溫度的函數，其中 \( K_{T0} = K_0 + (\partial K/\partial T)(T - T_0) \)，並由積分熱膨脹係數 \( \alpha(T) = A\times10^{-5} + B\times10^{-9}\,T + C/T^2 \) 求得經溫度修正的基準體積 \( V_0(T) \)；再將這些代入上述的等溫公式。 + +各物質已發表 EOS 的具體參數值與背景資料，作者的解說頁面中也有整理。 + +- [狀態方程（EOS）說明](https://yseto.net/misc/misc-4/misc-4-1) + +## 各出處的計算公式 {#per-source} + +對於每種標準物質，壓力的計算方式依出處分為以下三種之一： + +1. **通用公式＋公開參數**：將等溫項 BM3 / BM4 / Vinet 與 Mie-Grüneisen-Debye 熱壓力組合，代入出處公開的數值。 +2. **出處特有的閉合式**：使用該出處特有的公式（於相應段落列出）。 +3. **公開 P-V-T 表的內插**：並非解析式，而是對出處公開的壓力－體積－溫度數表，以兩階段三次雲形（沿壓縮率方向、再沿溫度方向）進行內插。 + +以下列出 FormEOS 對每種物質所顯示的出處（參數為實作中硬編碼的公開數值；K0 單位為 GPa，溫度單位為 K，體積比為 V/V0）。BM3/BM4/Vinet/Mie-Grüneisen-Debye 的公式形式請參閱前一節。 + +### 金（Au） + +| 出處 | 模型 | 主要參數 | +| --- | --- | --- | +| Jamieson82 | P-V-T 表的雲形內插 | 壓縮率 x=1−V/V0，T=200–1500 K | +| Anderson89 | BM3 + 線性熱項 | K0=166.65, K0'=5.4823, ∂K/∂T=−0.0115 | +| Sim02 | BM3 + Mie-Grüneisen-Debye | K0=167, K0'=5.0；θ0=170, γ0=2.97, q=1.0, n=1 | +| Tsuchiya03 | P-V-T 表的雲形內插 | T=300–2500 K | +| Yokoo09 | P-V-T 表的雲形內插 | T=0–3000 K | +| Fratanduono21 | Vinet（等溫） | K0=170.09, K0'=5.880 | + +Anderson89 熱項：$\Delta P_\text{th} = \left[0.00714 + (\partial K/\partial T)\ln(V_0/V)\right](T-300)$. + +### 鉑（Pt） + +| 出處 | 模型 | 主要參數 | +| --- | --- | --- | +| Jamieson82 | P-V-T 表的雲形內插 | T=200–1500 K | +| Holmes89 | Vinet（等溫）+ 線性熱項 | K0=266, K0'=5.81, αT=0.261 | +| Matsui09 | Vinet + Mie-Grüneisen-Debye + 電子熱壓項 Pel | K0=273, K0'=5.20；θ0=230, γ0=2.70, q=1.10 | +| Yokoo09 | P-V-T 表的雲形內插 | T=0–3000 K | +| Fratanduono21 | Vinet（等溫） | K0=259.7, K0'=5.839 | + +Holmes89 熱項：$\Delta P_\text{th} = \alpha_T K_0 (T-300)/10000$. Matsui09 的電子熱壓 $P_\text{el}$ 為溫度的三次多項式（於基準 300 K 約為 0.04 GPa）。 + +### 氬（Ar） + +| 出處 | 模型 | 主要參數 | +| --- | --- | --- | +| Ross86 | P-V 表的雲形內插（273 K 等溫線） | 內插莫耳體積 [cm³/mol] | +| Jephcoat98 | BM3 + Mie-Grüneisen-Debye | K0=3.03, K0'=7.24；θ0=93.3, γ0=0.5, T0=4 K | + +Jephcoat98 使 γ 對體積呈線性相依：$\gamma = \gamma_0 + \gamma_1 (V/V_0)$（γ1=2.20，θ 固定為 θ0）。 + +### 氧化鎂（MgO） + +| 出處 | 模型 | 主要參數 | +| --- | --- | --- | +| Jackson98 | BM3 + Mie-Grüneisen-Debye | K0=162.5, K0'=4.13；θ0=673, γ0=1.41, q=1.3, n=2 | +| Dewaele00 | BM3 + Mie-Grüneisen-Debye | K0=161, K0'=3.94；θ0=800, γ0=1.45, q=0.8, n=2 | +| Aizawa06 | BM3 + Mie-Grüneisen-Debye | K0=160, K0'=4.15；θ0=773, γ0=1.41, q=0.7, n=2 | +| Tange09 Vinet | Vinet + Tange 熱項 | K0=160.63, K0'=4.367；θ0=761, γ0=1.442, a=0.138, b=5.4 | +| Tange09 BM | BM3 + Tange 熱項 | K0=160.64, K0'=4.221；θ0=761, γ0=1.431, a=0.29, b=3.5 | + +Tange 熱項採用體積相依性 $\gamma=\gamma_0\left[1+a\left((V/V_0)^{b}-1\right)\right]$，並以 θ/T 的多項式近似 Debye 內能。 + +### 氯化鈉 NaCl（B2 結構） + +| 出處 | 模型 | 主要參數 | +| --- | --- | --- | +| Sata02（Pt 基準） | Decker/Sata 閉合式 | Pr=31.14, Kr=143.5, V0=27.17 ų | +| Sata02（MgO 基準） | Decker/Sata 閉合式 | Pr=32.15, Kr=141.0, V0=27.17 ų | +| Ueda08 | Vinet + 線性熱項 | K0=28.45, K0'=5.16；熱項 0.00468(T−300) | +| Sakai11 BM | BM3（等溫） | K0=47.00, K0'=4.10, V0=37.73 ų | +| Sakai11 Vinet | Vinet（等溫） | K0=40.40, K0'=5.04, V0=37.73 ų | + +Sata 式：$P = P_r (V/V_0)^{-2/3}\exp\!\left[-(3K_r/P_r-2)\left((V/V_0)^{1/3}-1\right)\right]$. + +### 氯化鈉 NaCl（B1 結構） + +| 出處 | 模型 | 主要參數 | +| --- | --- | --- | +| Brown99 | P-V-T 表的雲形內插 | T=300–1200 K | +| Matsui12 | BM4 + Mie-Grüneisen-Debye | K0=23.7, K0'=5.14, K0''=−0.392；θ0=279, γ0=1.56, q=0.96, n=2 | +| Skelton84 | P-V-T 表的雲形內插（線性應變 1−a/a0） | T=0–298 K | + +### 剛玉 Al2O3 + +| 出處 | 模型 | 主要參數 | +| --- | --- | --- | +| Dubrovinsky98 | BM3（K0、V0 經溫度修正） | K0=258, K0'=4.88, ∂K/∂T=−0.020；熱膨脹 a=2.6e−5, b=1.81e−9, c=−0.67 | + +BM3 以 $K_T=258+(\partial K/\partial T)(T-300)$ 及經熱膨脹修正的 $V_0(T)=V_0\exp\!\left[a(T-T_0)+\tfrac{b}{2}(T^2-T_0^2)-c(1/T-1/T_0)\right]$ 進行評估。 + +### 錸（Re） + +| 出處 | 模型 | 主要參數 | +| --- | --- | --- | +| Zha04 | P-V-T 表的雲形內插 | x=1−V/V0=0–0.20，T=300–3000 K | +| Anz | Vinet（等溫） | K0=352.6, K0'=4.56, V0=29.467 ų | +| Sakai | Vinet（等溫） | K0=358, K0'=4.8, V0=29.47 ų | +| Dub | BM4（等溫） | K0=342, K0'=6.15, K0''=−0.029, V0=29.46 ų | + +### 鉬（Mo） + +| 出處 | 模型 | 主要參數 | +| --- | --- | --- | +| Huang16 | BM3 + Mie-Grüneisen-Debye | K0=255, K0'=4.25；θ0=470, γ0=2.01, q=0.6, n=1, z=2 | +| Zhao00 | BM4 + 熱膨脹修正（T-dependence） | K0=268, K0'=3.81, K0''=−0.0141, ∂K/∂T=−0.0213；熱膨脹 A=1.31e−5, B=11.2e−9 | + +Zhao00 以 $K_{T0}=K_0+(\partial K/\partial T)(T-T_0)$ 及經熱膨脹修正的 $V_0(T)$ 評估 BM4。 + +### 鉛（Pb） + +| 出處 | 模型 | 主要參數 | +| --- | --- | --- | +| Strassle14 | Vinet（K0、K0'、a0 經溫度內插） | B(T), B'(T), a0(T) 由實測表線性內插（B/B' 涵蓋 0–300 K，a0 涵蓋 0–310 K） | + +## 相關頁面 + +- 關於晶體的登錄與晶體列表顯示，請參閱 [圖譜參數](4-profile-parameter.md) 等相關頁面。 + + + +## 雲形內插所用的 P–V–T 表 {#pvt-tables} + +在[各出處的計算公式](#per-source)所列的出處中，部分沒有解析式，而是**以公開的 P–V–T 數表進行雲形內插**求得壓力。這些數表未收錄於外部解說頁面（[yseto.net](https://yseto.net/misc/misc-4/misc-4-1)），因此以下逐字重現實作所用的原始資料（出處：`EOS.cs` / `FormEOS.cs`）。 + +**內插程序**：先針對每一溫度欄，沿壓縮率 \( x \)（多數情況下 \( x = 1 - V/V_0 \)；Skelton 則為線性應變 \( x = 1 - a/a_0 \)）方向建立三次雲形，求出目標 \( x \) 下的壓力；再將所得結果沿溫度 \( T \) 方向進行三次雲形內插，得到目標溫度下的壓力（兩階段雲形）。空白儲存格代表原始資料中缺值（不用於內插）。除另有註明外，壓力單位為 GPa。 + + +??? note "金 Au — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -2.28 | -1.52 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.11 | 3.88 | 4.66 | 5.43 | 6.2 | 6.98 | 7.75 | + | -0.005 | -1.51 | -0.75 | 0.02 | 0.79 | 1.56 | 2.33 | 3.1 | 3.88 | 4.65 | 5.42 | 6.2 | 6.97 | 7.75 | 8.52 | + | 0 | -0.7 | 0.05 | 0.82 | 1.59 | 2.36 | 3.13 | 3.9 | 4.68 | 5.45 | 6.23 | 7 | 7.77 | 8.55 | 9.32 | + | 0.005 | 0.13 | 0.89 | 1.65 | 2.42 | 3.19 | 3.96 | 4.74 | 5.51 | 6.28 | 7.06 | 7.83 | 8.61 | 9.38 | 10.16 | + | 0.01 | 1 | 1.75 | 2.52 | 3.29 | 4.06 | 4.83 | 5.6 | 6.38 | 7.15 | 7.92 | 8.7 | 9.47 | 10.25 | 11.02 | + | 0.015 | 1.9 | 2.65 | 3.42 | 4.19 | 4.96 | 5.73 | 6.5 | 7.27 | 8.05 | 8.82 | 9.6 | 10.37 | 11.14 | 11.92 | + | 0.02 | 2.83 | 3.59 | 4.35 | 5.12 | 5.89 | 6.66 | 7.44 | 8.21 | 8.98 | 9.76 | 10.53 | 11.3 | 12.08 | 12.85 | + | 0.025 | 3.8 | 4.56 | 5.32 | 6.09 | 6.86 | 7.63 | 8.4 | 9.18 | 9.95 | 10.72 | 11.5 | 12.27 | 13.05 | 13.82 | + | 0.03 | 4.81 | 5.56 | 6.33 | 7.09 | 7.86 | 8.64 | 9.41 | 10.18 | 10.96 | 11.73 | 12.5 | 13.28 | 14.05 | 14.83 | + | 0.035 | 5.85 | 6.61 | 7.37 | 8.14 | 8.91 | 9.68 | 10.45 | 11.22 | 12 | 12.77 | 13.54 | 14.32 | 15.09 | 15.87 | + | 0.04 | 6.94 | 7.69 | 8.45 | 9.22 | 9.99 | 10.76 | 11.53 | 12.3 | 13.08 | 13.85 | 14.62 | 15.4 | 16.17 | 16.95 | + | 0.045 | 8.06 | 8.81 | 9.57 | 10.34 | 11.11 | 11.88 | 12.65 | 13.42 | 14.2 | 14.97 | 15.74 | 16.52 | 17.29 | 18.07 | + | 0.05 | 9.22 | 9.97 | 10.73 | 11.5 | 12.27 | 13.04 | 13.81 | 14.58 | 15.36 | 16.13 | 16.9 | 17.68 | 18.45 | 19.23 | + | 0.055 | 10.42 | 11.17 | 11.93 | 12.7 | 13.47 | 14.24 | 15.01 | 15.78 | 16.56 | 17.33 | 18.1 | 18.88 | 19.65 | 20.43 | + | 0.06 | 11.66 | 12.41 | 13.17 | 13.94 | 14.71 | 15.48 | 16.25 | 17.02 | 17.8 | 18.57 | 19.34 | 20.12 | 20.89 | 21.67 | + | 0.065 | 12.95 | 13.7 | 14.46 | 15.22 | 15.99 | 16.76 | 17.54 | 18.31 | 19.08 | 19.86 | 20.63 | 21.4 | 22.18 | 22.95 | + | 0.07 | 14.28 | 15.03 | 15.79 | 16.55 | 17.32 | 18.09 | 18.86 | 19.64 | 20.41 | 21.18 | 21.96 | 22.73 | 23.5 | 24.28 | + | 0.075 | 15.65 | 16.4 | 17.16 | 17.93 | 18.69 | 19.47 | 20.24 | 21.01 | 21.78 | 22.56 | 23.33 | 24.1 | 24.88 | 25.65 | + | 0.08 | 17.07 | 17.82 | 18.58 | 19.34 | 20.11 | 20.88 | 21.66 | 22.43 | 23.2 | 23.97 | 24.75 | 25.52 | 26.29 | 27.07 | + | 0.085 | 18.54 | 19.28 | 20.04 | 20.81 | 21.58 | 22.35 | 23.12 | 23.89 | 24.66 | 25.44 | 26.21 | 26.98 | 27.76 | 28.53 | + | 0.09 | 20.05 | 20.8 | 21.56 | 22.32 | 23.09 | 23.86 | 24.63 | 25.4 | 26.17 | 26.95 | 27.72 | 28.5 | 29.27 | 30.04 | + | 0.095 | 21.61 | 22.36 | 23.11 | 23.88 | 24.65 | 25.42 | 26.19 | 26.96 | 27.73 | 28.51 | 29.28 | 30.05 | 30.83 | 31.6 | + | 0.1 | 23.22 | 23.96 | 24.72 | 25.49 | 26.25 | 27.02 | 27.8 | 28.57 | 29.34 | 30.11 | 30.89 | 31.66 | 32.43 | 33.21 | + | 0.105 | 24.88 | 25.62 | 26.38 | 27.14 | 27.91 | 28.68 | 29.45 | 30.22 | 31 | 31.77 | 32.54 | 33.32 | 34.09 | 34.86 | + | 0.11 | 26.59 | 27.33 | 28.09 | 28.85 | 29.62 | 30.39 | 31.16 | 31.93 | 32.7 | 33.47 | 34.25 | 35.02 | 35.79 | 36.57 | + | 0.115 | 28.35 | 29.09 | 29.84 | 30.61 | 31.37 | 32.14 | 32.91 | 33.69 | 34.46 | 35.23 | 36 | 36.78 | 37.55 | 38.32 | + | 0.12 | 30.18 | 30.92 | 31.67 | 32.43 | 33.2 | 33.97 | 34.74 | 35.51 | 36.28 | 37.06 | 37.83 | 38.6 | 39.38 | 40.15 | + | 0.125 | 32.01 | 32.74 | 33.5 | 34.26 | 35.02 | 35.79 | 36.56 | 37.34 | 38.11 | 38.88 | 39.65 | 40.43 | 41.2 | 41.97 | + | 0.13 | 33.89 | 34.62 | 35.37 | 36.14 | 36.9 | 37.67 | 38.44 | 39.21 | 39.99 | 40.76 | 41.53 | 42.3 | 43.08 | 43.85 | + | 0.135 | 35.82 | 36.56 | 37.31 | 38.07 | 38.84 | 39.61 | 40.38 | 41.15 | 41.92 | 42.69 | 43.46 | 44.24 | 45.01 | 45.78 | + | 0.14 | 37.82 | 38.55 | 39.3 | 40.06 | 40.83 | 41.6 | 42.37 | 43.14 | 43.91 | 44.68 | 45.45 | 46.23 | 47 | 47.77 | + | 0.145 | 39.87 | 40.6 | 41.35 | 42.11 | 42.88 | 43.65 | 44.42 | 45.19 | 45.96 | 46.73 | 47.5 | 48.28 | 49.05 | 49.82 | + | 0.15 | 41.98 | 42.71 | 43.46 | 44.22 | 44.99 | 45.76 | 46.53 | 47.3 | 48.07 | 48.84 | 49.61 | 50.39 | 51.16 | 51.93 | + | 0.155 | 44.16 | 44.89 | 45.64 | 46.4 | 47.16 | 47.93 | 48.7 | 49.47 | 50.24 | 51.01 | 51.79 | 52.56 | 53.33 | 54.11 | + | 0.16 | 46.4 | 47.13 | 47.88 | 48.63 | 49.4 | 50.17 | 50.94 | 51.71 | 52.48 | 53.25 | 54.02 | 54.8 | 55.57 | 56.34 | + | 0.165 | 48.71 | 49.43 | 50.18 | 50.94 | 51.7 | 52.47 | 53.24 | 54.01 | 54.78 | 55.55 | 56.33 | 57.1 | 57.87 | 58.64 | + | 0.17 | 51.08 | 51.8 | 52.55 | 53.31 | 54.07 | 54.84 | 55.61 | 56.38 | 57.15 | 57.92 | 58.7 | 59.47 | 60.24 | 61.02 | + | 0.175 | 53.53 | 54.25 | 54.99 | 55.75 | 56.52 | 57.28 | 58.05 | 58.82 | 59.59 | 60.36 | 61.14 | 61.91 | 62.68 | 63.46 | + | 0.18 | 56.04 | 56.76 | 57.51 | 58.27 | 59.03 | 59.8 | 60.56 | 61.33 | 62.11 | 62.88 | 63.65 | 64.42 | 65.19 | 65.97 | + | 0.185 | 58.64 | 59.35 | 60.1 | 60.85 | 61.62 | 62.38 | 63.15 | 63.92 | 64.69 | 65.46 | 66.24 | 67.01 | 67.78 | 68.55 | + | 0.19 | 61.3 | 62.02 | 62.76 | 63.52 | 64.28 | 65.05 | 65.82 | 66.59 | 67.36 | 68.13 | 68.9 | 69.67 | 70.44 | 71.22 | + | 0.195 | 64.05 | 64.76 | 65.51 | 66.26 | 67.02 | 67.79 | 68.56 | 69.33 | 70.1 | 70.87 | 71.64 | 72.41 | 73.19 | 73.96 | + | 0.2 | 66.88 | 67.59 | 68.33 | 69.09 | 69.85 | 70.61 | 71.38 | 72.15 | 72.92 | 73.69 | 74.46 | 75.24 | 76.01 | 76.78 | + | 0.205 | 69.79 | 70.5 | 71.24 | 71.99 | 72.76 | 73.52 | 74.29 | 75.06 | 75.83 | 76.6 | 77.37 | 78.14 | 78.92 | 79.69 | + | 0.21 | 72.79 | 73.49 | 74.23 | 74.99 | 75.75 | 76.51 | 77.28 | 78.05 | 78.82 | 79.59 | 80.36 | 81.14 | 81.91 | 82.68 | + | 0.215 | 75.87 | 76.58 | 77.32 | 78.07 | 78.83 | 79.6 | 80.36 | 81.13 | 81.9 | 82.67 | 83.44 | 84.22 | 84.99 | 85.76 | + | 0.22 | 79.05 | 79.76 | 80.49 | 81.25 | 82.01 | 82.77 | 83.54 | 84.3 | 85.07 | 85.85 | 86.62 | 87.39 | 88.16 | 88.93 | + | 0.225 | 82.32 | 83.03 | 83.76 | 84.51 | 85.27 | 86.04 | 86.8 | 87.57 | 88.34 | 89.11 | 89.88 | 90.66 | 91.43 | 92.2 | + + +??? note "金 Au — Tsuchiya (2003)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | + |---|---|---|---|---|---|---| + | 0 | 0 | 1.52 | 5.35 | 9.19 | 13.04 | 16.88 | + | 0.02 | 3.55 | 5.04 | 8.78 | 12.54 | 16.29 | 20.05 | + | 0.04 | 7.68 | 9.13 | 12.79 | 16.45 | 20.12 | 23.79 | + | 0.06 | 12.42 | 13.83 | 17.4 | 20.98 | 24.56 | 28.14 | + | 0.08 | 17.86 | 19.23 | 22.71 | 26.2 | 29.7 | 33.19 | + | 0.1 | 24.12 | 25.46 | 28.85 | 32.25 | 35.66 | 39.07 | + | 0.12 | 31.3 | 32.6 | 35.9 | 39.22 | 42.54 | 45.86 | + | 0.14 | 39.52 | 40.78 | 43.99 | 47.22 | 50.45 | 53.68 | + | 0.16 | 48.94 | 50.17 | 53.29 | 56.43 | 59.58 | 62.72 | + | 0.18 | 59.76 | 60.95 | 63.98 | 67.03 | 70.09 | 73.15 | + | 0.2 | 72.11 | 73.26 | 76.21 | 79.18 | 82.14 | 85.11 | + | 0.22 | 86.36 | 87.48 | 90.34 | 93.22 | 96.1 | 98.98 | + | 0.24 | 102.65 | 103.73 | 106.5 | 109.29 | 112.08 | 114.88 | + | 0.26 | 121.38 | 122.42 | 125.1 | 127.8 | 130.51 | 133.21 | + | 0.28 | 142.98 | 143.99 | 146.58 | 149.19 | 151.81 | 154.43 | + | 0.3 | 167.77 | 168.74 | 171.24 | 173.77 | 176.3 | 178.83 | + | 0.32 | 196.48 | 197.41 | 199.83 | 202.26 | 204.7 | 207.15 | + | 0.34 | 229.56 | 230.45 | 232.78 | 235.13 | 237.49 | 239.84 | + + +??? note "金 Au — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.73 | 0 | 1.42 | 4.99 | 8.58 | 12.18 | | | + | 0.02 | 1.92 | 3.59 | 4.98 | 8.49 | 12.02 | 15.56 | | | + | 0.04 | 6.08 | 7.7 | 9.07 | 12.53 | 16 | 19.48 | 22.99 | | + | 0.06 | 10.83 | 12.41 | 13.76 | 17.16 | 20.59 | 24.02 | 27.47 | | + | 0.08 | 16.26 | 17.8 | 19.13 | 22.49 | 25.87 | 29.26 | 32.67 | 36.1 | + | 0.1 | 22.46 | 23.96 | 25.27 | 28.59 | 31.93 | 35.29 | 38.66 | 42.06 | + | 0.12 | 29.55 | 31.01 | 32.3 | 35.59 | 38.91 | 42.23 | 45.58 | 48.94 | + | 0.14 | 37.65 | 39.07 | 40.36 | 43.62 | 46.91 | 50.21 | 53.53 | 56.87 | + | 0.16 | 46.93 | 48.31 | 49.59 | 52.83 | 56.1 | 59.39 | 62.69 | 66.01 | + | 0.18 | 57.55 | 58.9 | 60.17 | 63.4 | 66.66 | 69.93 | 73.22 | 76.53 | + | 0.2 | 69.73 | 71.05 | 72.31 | 75.54 | 78.79 | 82.06 | 85.34 | 88.65 | + | 0.22 | 83.71 | 85.01 | 86.27 | 89.49 | 92.74 | 96.01 | 99.3 | 102.61 | + | 0.24 | 99.8 | 101.07 | 102.33 | 105.56 | 108.82 | 112.1 | 115.39 | 118.71 | + | 0.26 | 118.34 | 119.58 | 120.84 | 124.08 | 127.36 | 130.65 | 133.96 | 137.3 | + | 0.28 | 139.75 | 140.96 | 142.23 | 145.49 | 148.78 | 152.1 | 155.43 | 158.79 | + | 0.3 | 164.52 | 165.71 | 166.98 | 170.26 | 173.59 | 176.93 | 180.3 | 183.68 | + | 0.32 | 193.25 | 194.42 | 195.7 | 199.01 | 202.37 | 205.75 | 209.16 | 212.58 | + | 0.34 | 226.67 | 227.82 | 229.1 | 232.46 | 235.86 | 239.29 | 242.74 | 246.2 | + | 0.36 | 265.66 | 266.78 | 268.08 | 271.48 | 274.93 | 278.41 | 281.91 | 285.44 | + | 0.38 | 311.29 | 312.39 | 313.7 | 317.15 | 320.66 | 324.2 | 327.77 | 331.35 | + | 0.4 | 364.87 | 365.95 | 367.27 | 370.78 | 374.37 | 377.98 | 381.61 | 385.26 | + + +??? note "鉑 Pt — Jamieson (1982)" + + | x = 1−V/V₀ | 200 K | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | 1300 K | 1400 K | 1500 K | + |---|---|---|---|---|---|---|---|---|---|---|---|---|---|---| + | -0.01 | -3.2 | -2.56 | -1.92 | -1.26 | -0.61 | 0.04 | 0.7 | 1.36 | 2.01 | 2.67 | 3.33 | 3.98 | 4.64 | 5.3 | + | -0.005 | -1.92 | -1.28 | -0.63 | 0.02 | 0.67 | 1.33 | 1.98 | 2.64 | 3.3 | 3.95 | 4.61 | 5.27 | 5.92 | 6.58 | + | 0 | -0.59 | 0.05 | 0.69 | 1.34 | 2 | 2.65 | 3.31 | 3.96 | 4.62 | 5.28 | 5.93 | 6.59 | 7.25 | 7.91 | + | 0.005 | 0.78 | 1.41 | 2.06 | 2.71 | 3.37 | 4.02 | 4.68 | 5.33 | 5.99 | 6.65 | 7.3 | 7.96 | 8.62 | 9.27 | + | 0.01 | 2.19 | 2.83 | 3.47 | 4.12 | 4.78 | 5.43 | 6.09 | 6.74 | 7.4 | 8.06 | 8.72 | 9.37 | 10.03 | 10.69 | + | 0.015 | 3.65 | 4.29 | 4.93 | 5.58 | 6.24 | 6.89 | 7.55 | 8.2 | 8.86 | 9.52 | 10.17 | 10.83 | 11.49 | 12.15 | + | 0.02 | 5.16 | 5.79 | 6.44 | 7.09 | 7.74 | 8.4 | 9.05 | 9.71 | 10.36 | 11.02 | 11.68 | 12.34 | 12.99 | 13.65 | + | 0.025 | 6.71 | 7.35 | 7.99 | 8.64 | 9.3 | 9.95 | 10.61 | 11.26 | 11.92 | 12.58 | 13.23 | 13.89 | 14.55 | 15.2 | + | 0.03 | 8.32 | 8.95 | 9.6 | 10.25 | 10.9 | 11.55 | 12.21 | 12.87 | 13.52 | 14.18 | 14.84 | 15.49 | 16.15 | 16.81 | + | 0.035 | 9.97 | 10.61 | 11.25 | 11.9 | 12.56 | 13.21 | 13.87 | 14.52 | 15.18 | 15.83 | 16.49 | 17.15 | 17.81 | 18.46 | + | 0.04 | 11.68 | 12.32 | 12.96 | 13.61 | 14.26 | 14.92 | 15.57 | 16.23 | 16.89 | 17.54 | 18.2 | 18.86 | 19.51 | 20.17 | + | 0.045 | 13.45 | 14.08 | 14.73 | 15.38 | 16.03 | 16.68 | 17.34 | 17.99 | 18.65 | 19.31 | 19.96 | 20.62 | 21.28 | 21.93 | + | 0.05 | 15.27 | 15.9 | 16.55 | 17.2 | 17.85 | 18.5 | 19.16 | 19.81 | 20.47 | 21.13 | 21.78 | 22.44 | 23.1 | 23.75 | + | 0.055 | 17.15 | 17.78 | 18.43 | 19.07 | 19.73 | 20.38 | 21.04 | 21.69 | 22.35 | 23 | 23.66 | 24.32 | 24.98 | 25.63 | + | 0.06 | 19.09 | 19.72 | 20.36 | 21.01 | 21.67 | 22.32 | 22.97 | 23.63 | 24.29 | 24.94 | 25.6 | 26.26 | 26.91 | 27.57 | + | 0.065 | 21.09 | 21.72 | 22.37 | 23.01 | 23.67 | 24.32 | 24.98 | 25.63 | 26.29 | 26.94 | 27.6 | 28.26 | 28.91 | 29.57 | + | 0.07 | 23.16 | 23.79 | 24.43 | 25.08 | 25.73 | 26.39 | 27.04 | 27.7 | 28.35 | 29.01 | 29.67 | 30.32 | 30.98 | 31.64 | + | 0.075 | 25.29 | 25.92 | 26.56 | 27.21 | 27.86 | 28.52 | 29.17 | 29.83 | 30.48 | 31.14 | 31.8 | 32.45 | 33.11 | 33.77 | + | 0.08 | 27.49 | 28.12 | 28.76 | 29.41 | 30.06 | 30.72 | 31.37 | 32.03 | 32.68 | 33.34 | 34 | 34.65 | 35.31 | 35.97 | + | 0.085 | 29.77 | 30.39 | 31.03 | 31.68 | 32.33 | 32.99 | 33.64 | 34.3 | 34.95 | 35.61 | 36.27 | 36.92 | 37.58 | 38.24 | + | 0.09 | 32.11 | 32.74 | 33.38 | 34.03 | 34.68 | 35.33 | 35.98 | 36.64 | 37.3 | 37.95 | 38.61 | 39.27 | 39.92 | 40.58 | + | 0.095 | 34.53 | 35.16 | 35.8 | 36.44 | 37.1 | 37.75 | 38.4 | 39.06 | 39.71 | 40.37 | 41.03 | 41.68 | 42.34 | 43 | + | 0.1 | 37.03 | 37.65 | 38.29 | 38.94 | 39.59 | 40.25 | 40.9 | 41.55 | 42.21 | 42.87 | 43.52 | 44.18 | 44.84 | 45.49 | + | 0.105 | 39.61 | 40.23 | 40.87 | 41.52 | 42.17 | 42.82 | 43.48 | 44.13 | 44.79 | 45.44 | 46.1 | 46.76 | 47.41 | 48.07 | + | 0.11 | 42.27 | 42.89 | 43.53 | 44.18 | 44.83 | 45.48 | 46.14 | 46.79 | 47.45 | 48.1 | 48.76 | 49.42 | 50.07 | 50.73 | + | 0.115 | 45.02 | 45.64 | 46.28 | 46.93 | 47.58 | 48.23 | 48.88 | 49.54 | 50.19 | 50.85 | 51.51 | 52.16 | 52.82 | 53.48 | + | 0.12 | 47.85 | 48.48 | 49.11 | 49.76 | 50.41 | 51.06 | 51.72 | 52.37 | 53.03 | 53.68 | 54.34 | 55 | 55.65 | 56.31 | + | 0.125 | 50.78 | 51.4 | 52.04 | 52.69 | 53.34 | 53.99 | 54.64 | 55.3 | 55.95 | 56.61 | 57.27 | 57.92 | 58.58 | 59.24 | + | 0.13 | 53.81 | 54.43 | 55.07 | 55.71 | 56.36 | 57.01 | 57.67 | 58.32 | 58.98 | 59.63 | 60.29 | 60.95 | 61.6 | 62.26 | + | 0.135 | 56.93 | 57.55 | 58.19 | 58.83 | 59.48 | 60.13 | 60.79 | 61.44 | 62.1 | 62.75 | 63.41 | 64.07 | 64.72 | 65.38 | + | 0.14 | 60.16 | 60.77 | 61.41 | 62.06 | 62.71 | 63.36 | 64.01 | 64.67 | 65.32 | 65.98 | 66.63 | 67.29 | 67.95 | 68.6 | + | 0.145 | 63.49 | 64.1 | 64.74 | 65.39 | 66.04 | 66.69 | 67.34 | 68 | 68.65 | 69.31 | 69.96 | 70.62 | 71.28 | 71.93 | + | 0.15 | 66.93 | 67.54 | 68.18 | 68.83 | 69.47 | 70.13 | 70.78 | 71.43 | 72.09 | 72.74 | 73.4 | 74.06 | 74.71 | 75.37 | + | 0.155 | 70.48 | 71.1 | 71.73 | 72.38 | 73.03 | 73.68 | 74.33 | 74.99 | 75.64 | 76.3 | 76.95 | 77.61 | 78.27 | 78.92 | + | 0.16 | 74.16 | 74.77 | 75.4 | 76.05 | 76.7 | 77.35 | 78 | 78.66 | 79.31 | 79.97 | 80.62 | 81.28 | 81.94 | 82.59 | + | 0.165 | 77.95 | 78.56 | 79.2 | 79.84 | 80.49 | 81.14 | 81.79 | 82.45 | 83.1 | 83.76 | 84.41 | 85.07 | 85.73 | 86.38 | + | 0.17 | 81.87 | 82.48 | 83.12 | 83.76 | 84.41 | 85.06 | 85.71 | 86.37 | 87.02 | 87.68 | 88.33 | 88.99 | 89.65 | 90.3 | + | 0.175 | 85.93 | 86.54 | 87.17 | 87.81 | 88.46 | 89.11 | 89.76 | 90.42 | 91.07 | 91.73 | 92.38 | 93.04 | 93.7 | 94.35 | + | 0.18 | 90.11 | 90.72 | 91.36 | 92 | 92.65 | 93.3 | 93.95 | 94.6 | 95.26 | 95.91 | 96.57 | 97.23 | 97.88 | 98.54 | + + +??? note "鉑 Pt — Yokoo et al. (2009)" + + | x = 1−V/V₀ | 0 K | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---|---| + | 0 | -1.76 | 0 | 1.52 | 5.37 | 9.25 | 13.15 | 17.09 | 21.06 | + | 0.02 | 4.18 | 5.89 | 7.38 | 11.16 | 14.97 | 18.81 | 22.67 | 26.57 | + | 0.04 | 10.9 | 12.55 | 14.02 | 17.74 | 21.49 | 25.27 | 29.07 | 32.92 | + | 0.06 | 18.48 | 20.09 | 21.53 | 25.2 | 28.91 | 32.63 | 36.39 | 40.18 | + | 0.08 | 27.06 | 28.62 | 30.04 | 33.67 | 37.33 | 41.02 | 44.73 | 48.48 | + | 0.1 | 36.76 | 38.28 | 39.68 | 43.28 | 46.9 | 50.56 | 54.24 | 57.96 | + | 0.12 | 47.73 | 49.21 | 50.61 | 54.18 | 57.78 | 61.4 | 65.06 | 68.76 | + | 0.14 | 60.16 | 61.61 | 63 | 66.54 | 70.13 | 73.74 | 77.38 | 81.06 | + | 0.16 | 74.26 | 75.68 | 77.06 | 80.59 | 84.17 | 87.77 | 91.41 | 95.08 | + | 0.18 | 90.28 | 91.66 | 93.04 | 96.57 | 100.14 | 103.74 | 107.38 | 111.05 | + | 0.2 | 108.48 | 109.85 | 111.22 | 114.75 | 118.33 | 121.94 | 125.58 | 129.26 | + | 0.22 | 129.22 | 130.56 | 131.93 | 135.48 | 139.07 | 142.7 | 146.35 | 150.05 | + | 0.24 | 152.88 | 154.2 | 155.57 | 159.14 | 162.75 | 166.4 | 170.08 | 173.8 | + | 0.26 | 179.94 | 181.23 | 182.61 | 186.2 | 189.84 | 193.52 | 197.24 | 200.98 | + | 0.28 | 210.93 | 212.2 | 213.59 | 217.21 | 220.9 | 224.61 | 228.37 | 232.15 | + | 0.3 | 246.53 | 247.77 | 249.17 | 252.83 | 256.56 | 260.33 | 264.13 | 267.97 | + | 0.32 | 287.51 | 288.74 | 290.14 | 293.85 | 297.64 | 301.46 | 305.32 | 309.21 | + | 0.34 | 334.83 | 336.03 | 337.45 | 341.21 | 345.06 | 348.95 | 352.87 | 356.83 | + | 0.36 | 389.62 | 390.8 | 392.23 | 396.06 | 399.98 | 403.94 | 407.94 | 411.97 | + | 0.38 | 453.28 | 454.44 | 455.89 | 459.79 | 463.78 | 467.83 | 471.9 | 476.02 | + | 0.4 | 527.51 | 528.64 | 530.11 | 534.08 | 538.17 | 542.3 | 546.47 | 550.69 | + + +??? note "NaCl (B1) — Brown (1999)" + + | x = 1−V/V₀ | 300 K | 400 K | 500 K | 600 K | 700 K | 800 K | 900 K | 1000 K | 1100 K | 1200 K | + |---|---|---|---|---|---|---|---|---|---|---| + | 0.3197 | 23.68 | 23.91 | 24.15 | 24.4 | 24.64 | 24.89 | 25.14 | 25.39 | 25.64 | 25.9 | + | 0.3147 | 22.88 | 23.11 | 23.36 | 23.6 | 23.85 | 24.1 | 24.35 | 24.6 | 24.85 | 25.11 | + | 0.31 | 22.1 | 22.34 | 22.58 | 22.83 | 23.08 | 23.33 | 23.58 | 23.83 | 24.09 | 24.34 | + | 0.305 | 21.35 | 21.59 | 21.83 | 22.08 | 22.33 | 22.58 | 22.83 | 23.08 | 23.34 | 23.59 | + | 0.3002 | 20.62 | 20.85 | 21.1 | 21.35 | 21.6 | 21.85 | 22.1 | 22.36 | 22.61 | 22.87 | + | 0.2952 | 19.9 | 20.14 | 20.39 | 20.64 | 20.89 | 21.14 | 21.39 | 21.65 | 21.9 | 22.16 | + | 0.2903 | 19.21 | 19.45 | 19.69 | 19.94 | 20.2 | 20.45 | 20.7 | 20.96 | 21.22 | 21.47 | + | 0.2855 | 18.53 | 18.77 | 19.02 | 19.27 | 19.52 | 19.78 | 20.03 | 20.29 | 20.55 | 20.8 | + | 0.2805 | 17.87 | 18.12 | 18.37 | 18.62 | 18.87 | 19.13 | 19.38 | 19.64 | 19.9 | 20.16 | + | 0.2755 | 17.24 | 17.48 | 17.73 | 17.98 | 18.24 | 18.49 | 18.75 | 19.01 | 19.27 | 19.53 | + | 0.2708 | 16.62 | 16.86 | 17.11 | 17.36 | 17.62 | 17.88 | 18.14 | 18.39 | 18.65 | 18.91 | + | 0.2658 | 16.01 | 16.26 | 16.51 | 16.76 | 17.02 | 17.28 | 17.54 | 17.8 | 18.06 | 18.32 | + | 0.261 | 15.43 | 15.67 | 15.93 | 16.18 | 16.44 | 16.7 | 16.96 | 17.22 | 17.48 | 17.74 | + | 0.2561 | 14.86 | 15.11 | 15.36 | 15.62 | 15.87 | 16.13 | 16.39 | 16.66 | 16.92 | 17.18 | + | 0.2511 | 14.31 | 14.55 | 14.81 | 15.07 | 15.33 | 15.59 | 15.85 | 16.11 | 16.37 | 16.63 | + | 0.2463 | 13.77 | 14.02 | 14.27 | 14.53 | 14.79 | 15.05 | 15.32 | 15.58 | 15.84 | 16.1 | + | 0.2413 | 13.25 | 13.5 | 13.75 | 14.01 | 14.27 | 14.54 | 14.8 | 15.06 | 15.33 | 15.59 | + | 0.2364 | 12.74 | 12.99 | 13.25 | 13.51 | 13.77 | 14.03 | 14.3 | 14.56 | 14.83 | 15.09 | + | 0.2316 | 12.25 | 12.5 | 12.76 | 13.02 | 13.28 | 13.55 | 13.81 | 14.08 | 14.34 | 14.61 | + | 0.2266 | 11.78 | 12.03 | 12.29 | 12.55 | 12.81 | 13.07 | 13.34 | 13.61 | 13.87 | 14.14 | + | 0.2219 | 11.31 | 11.56 | 11.82 | 12.09 | 12.35 | 12.62 | 12.88 | 13.15 | 13.42 | 13.68 | + | 0.2169 | 10.86 | 11.12 | 11.38 | 11.64 | 11.9 | 12.17 | 12.44 | 12.71 | 12.97 | 13.24 | + | 0.2119 | 10.43 | 10.68 | 10.94 | 11.21 | 11.47 | 11.74 | 12.01 | 12.27 | 12.54 | 12.81 | + | 0.2071 | 10 | 10.26 | 10.52 | 10.78 | 11.05 | 11.32 | 11.59 | 11.86 | 12.13 | 12.4 | + | 0.2022 | 9.59 | 9.85 | 10.11 | 10.38 | 10.64 | 10.91 | 11.18 | 11.45 | 11.72 | 11.99 | + | 0.1972 | 9.19 | 9.45 | 9.71 | 9.98 | 10.25 | 10.52 | 10.79 | 11.06 | 11.33 | 11.6 | + | 0.1924 | 8.81 | 9.06 | 9.33 | 9.6 | 9.86 | 10.13 | 10.41 | 10.68 | 10.95 | 11.22 | + | 0.1874 | 8.43 | 8.69 | 8.95 | 9.22 | 9.49 | 9.76 | 10.03 | 10.31 | 10.58 | 10.85 | + | 0.1827 | 8.06 | 8.32 | 8.59 | 8.86 | 9.13 | 9.4 | 9.67 | 9.95 | 10.22 | 10.49 | + | 0.1777 | 7.71 | 7.97 | 8.24 | 8.51 | 8.78 | 9.05 | 9.33 | 9.6 | 9.87 | 10.15 | + | 0.1727 | 7.37 | 7.63 | 7.9 | 8.17 | 8.44 | 8.71 | 8.99 | 9.26 | 9.54 | 9.81 | + | 0.168 | 7.03 | 7.3 | 7.56 | 7.84 | 8.11 | 8.38 | 8.66 | 8.93 | 9.21 | 9.48 | + | 0.163 | 6.71 | 6.97 | 7.24 | 7.51 | 7.79 | 8.06 | 8.34 | 8.61 | 8.89 | 9.17 | + | 0.1582 | 6.39 | 6.66 | 6.93 | 7.2 | 7.48 | 7.75 | 8.03 | 8.31 | 8.58 | 8.86 | + | 0.1532 | 6.09 | 6.35 | 6.63 | 6.9 | 7.17 | 7.45 | 7.73 | 8.01 | 8.28 | 8.56 | + | 0.1483 | 5.79 | 6.06 | 6.33 | 6.61 | 6.88 | 7.16 | 7.44 | 7.72 | 7.99 | 8.27 | + | 0.1435 | 5.5 | 5.77 | 6.04 | 6.32 | 6.6 | 6.88 | 7.15 | 7.43 | 7.71 | 7.99 | + | 0.1336 | 4.95 | 5.22 | 5.5 | 5.78 | 6.06 | 6.33 | 6.62 | 6.9 | 7.18 | 7.46 | + | 0.1238 | 4.44 | 4.71 | 4.99 | 5.26 | 5.55 | 5.83 | 6.11 | 6.39 | 6.67 | 6.96 | + | 0.1141 | 3.95 | 4.22 | 4.5 | 4.78 | 5.07 | 5.35 | 5.63 | 5.92 | 6.2 | 6.49 | + | 0.1043 | 3.49 | 3.77 | 4.05 | 4.33 | 4.62 | 4.9 | 5.19 | 5.47 | 5.76 | 6.04 | + | 0.0944 | 3.07 | 3.34 | 3.62 | 3.91 | 4.19 | 4.48 | 4.77 | 5.05 | 5.34 | 5.63 | + | 0.0846 | 2.66 | 2.94 | 3.22 | 3.51 | 3.8 | 4.08 | 4.37 | 4.66 | 4.95 | 5.24 | + | 0.0749 | 2.28 | 2.56 | 2.85 | 3.13 | 3.42 | 3.71 | 4 | 4.29 | 4.58 | 4.87 | + | 0.0652 | 1.92 | 2.2 | 2.49 | 2.78 | 3.07 | 3.36 | 3.65 | 3.94 | 4.23 | 4.52 | + | 0.0554 | 1.58 | 1.86 | 2.15 | 2.44 | 2.73 | 3.02 | 3.31 | 3.6 | 3.89 | 4.19 | + | 0.0407 | 1.1 | 1.39 | 1.68 | 1.97 | 2.26 | 2.55 | 2.84 | 3.13 | 3.43 | 3.72 | + | 0.026 | 0.67 | 0.95 | 1.24 | 1.53 | 1.82 | 2.12 | 2.41 | 2.7 | 3 | 3.29 | + | 0.0113 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | 2.6 | 2.9 | + | 0.0015 | 0.03 | 0.32 | 0.6 | 0.89 | 1.19 | 1.48 | 1.77 | 2.06 | 2.36 | 2.65 | + | 0 | 0 | | | | | | | | | | + | -0.0035 | -0.09 | 0.2 | 0.49 | 0.78 | 1.07 | 1.36 | 1.65 | 1.95 | 2.24 | 2.53 | + | -0.0132 | | -0.02 | 0.27 | 0.56 | 0.85 | 1.14 | 1.43 | 1.72 | 2.01 | 2.31 | + | -0.0229 | | | 0.06 | 0.35 | 0.64 | 0.93 | 1.22 | 1.51 | 1.8 | 2.09 | + | -0.0329 | | | -0.13 | 0.15 | 0.44 | 0.73 | 1.02 | 1.31 | 1.6 | 1.89 | + | -0.0426 | | | | -0.03 | 0.25 | 0.54 | 0.83 | 1.11 | 1.4 | 1.69 | + | -0.0524 | | | | | 0.08 | 0.36 | 0.65 | 0.93 | 1.22 | 1.5 | + | -0.0671 | | | | | -0.16 | 0.12 | 0.4 | 0.68 | 0.96 | 1.25 | + | -0.0818 | | | | | | -0.1 | 0.17 | 0.45 | 0.73 | 1.01 | + | -0.1013 | | | | | | | -0.09 | 0.18 | 0.46 | 0.73 | + | -0.121 | | | | | | | | -0.05 | 0.22 | 0.48 | + | -0.1405 | | | | | | | | | 0.01 | 0.27 | + | -0.1602 | | | | | | | | | -0.18 | 0.08 | + | -0.1699 | | | | | | | | | | -0.01 | + + +??? note "NaCl (B1) — Skelton et al. (1984)" + + | x = 1−a/a₀ | 0 K | 40 K | 60 K | 80 K | 100 K | 120 K | 140 K | 160 K | 200 K | 250 K | 298 K | + |---|---|---|---|---|---|---|---|---|---|---|---| + | 0 | | | | | | | | | | | 0 | + | 0.002 | | | | | | | | | | 0.009 | 0.144 | + | 0.004 | | | | | | | | | 0.022 | 0.16 | 0.294 | + | 0.006 | | | | | | | 0.023 | 0.072 | 0.175 | 0.313 | 0.447 | + | 0.008 | 0.012 | 0.016 | 0.032 | 0.06 | 0.096 | 0.137 | 0.183 | 0.231 | 0.334 | 0.472 | 0.606 | + | 0.01 | 0.178 | 0.183 | 0.198 | 0.225 | 0.262 | 0.302 | 0.348 | 0.396 | 0.499 | 0.636 | 0.77 | + | 0.012 | 0.349 | 0.353 | 0.368 | 0.395 | 0.431 | 0.471 | 0.516 | 0.564 | 0.667 | 0.804 | 0.938 | + | 0.016 | 0.707 | 0.71 | 0.725 | 0.751 | 0.786 | 0.825 | 0.871 | 0.918 | 1.02 | 1.157 | 1.291 | + | 0.02 | 1.087 | 1.091 | 1.104 | 1.13 | 1.164 | 1.203 | 1.248 | 1.295 | 1.397 | 1.533 | 1.667 | + | 0.024 | 1.49 | 1.493 | 1.506 | 1.531 | 1.565 | 1.603 | 1.647 | 1.695 | 1.796 | 1.931 | 2.065 | + | 0.028 | 1.919 | 1.921 | 1.933 | 1.957 | 1.99 | 2.028 | 2.072 | 2.119 | 2.219 | 2.355 | 2.488 | + | 0.032 | 2.373 | 2.375 | 2.386 | 2.409 | 2.442 | 2.479 | 2.522 | 2.569 | 2.669 | 2.804 | 2.937 | + | 0.036 | 2.854 | 2.855 | 2.866 | 2.889 | 2.92 | 2.957 | 3 | 3.046 | 3.145 | 3.28 | 3.413 | + | 0.04 | 3.364 | 3.365 | 3.376 | 3.397 | 3.427 | 3.464 | 3.506 | 3.552 | 3.651 | 3.785 | 3.918 | + | 0.044 | 3.904 | 3.905 | 3.915 | 3.935 | 3.965 | 4.001 | 4.043 | 4.088 | 4.187 | 4.321 | 4.453 | + | 0.048 | 4.476 | 4.477 | 4.486 | 4.506 | 4.535 | 4.57 | 4.612 | 4.657 | 4.755 | 4.888 | 5.02 | + | 0.052 | 5.081 | 5.082 | 5.09 | 5.109 | 5.138 | 5.172 | 5.214 | 5.258 | 5.355 | 5.488 | 5.62 | + | 0.056 | 5.721 | 5.722 | 5.73 | 5.748 | 5.776 | 5.81 | 5.85 | 5.895 | 5.991 | 6.124 | 6.255 | + | 0.06 | 6.4 | 6.399 | 6.407 | 6.424 | 6.451 | 6.485 | 6.525 | 6.569 | 6.665 | 6.797 | 6.928 | + | 0.064 | 7.117 | 7.117 | 7.124 | 7.14 | 7.166 | 7.199 | 7.239 | 7.282 | 7.378 | 7.509 | 7.64 | + | 0.068 | 7.875 | 7.875 | 7.881 | 7.897 | 7.923 | 7.955 | 7.994 | 8.037 | 8.132 | 8.263 | 8.393 | + | 0.072 | 8.677 | 8.676 | 8.682 | 8.697 | 8.722 | 8.753 | 8.792 | 8.835 | 8.929 | 9.059 | 9.189 | + | 0.076 | 9.524 | 9.523 | 9.528 | 9.543 | 9.567 | 9.598 | 9.636 | 9.678 | 9.771 | 9.901 | 10.031 | + | 0.08 | 10.419 | 10.418 | 10.423 | 10.437 | 10.46 | 10.49 | 10.528 | 10.57 | 10.662 | 10.792 | 10.921 | + | 0.084 | 11.365 | 11.363 | 11.368 | 11.381 | 11.403 | 11.433 | 11.47 | 11.511 | 11.603 | 11.732 | 11.861 | + | 0.088 | 12.364 | 12.362 | 12.366 | 12.379 | 12.4 | 12.43 | 12.466 | 12.507 | 12.598 | 12.726 | 12.855 | + | 0.092 | 13.421 | 13.418 | 13.422 | 13.434 | 13.455 | 13.483 | 13.52 | 13.56 | 13.65 | 13.778 | 13.906 | + | 0.096 | 14.535 | 14.533 | 14.536 | 14.547 | 14.567 | 14.595 | 14.631 | 14.671 | 14.76 | 14.887 | 15.015 | + | 0.1 | 15.713 | 15.71 | 15.713 | 15.723 | 15.742 | 15.77 | 15.805 | 15.844 | 15.933 | 16.06 | 16.187 | + | 0.104 | 16.956 | 16.953 | 16.956 | 16.965 | 16.984 | 17.011 | 17.045 | 17.084 | 17.173 | 17.298 | 17.425 | + | 0.108 | 18.268 | 18.264 | 18.266 | 18.275 | 18.293 | 18.32 | 18.354 | 18.392 | 18.48 | 18.604 | 18.731 | + | 0.112 | 19.653 | 19.65 | 19.651 | 19.66 | 19.677 | 19.703 | 19.736 | 19.774 | 19.861 | 19.985 | 20.111 | + | 0.116 | 21.115 | 21.111 | 21.112 | 21.12 | 21.136 | 21.162 | 21.195 | 21.232 | 21.318 | 21.441 | 21.567 | + | 0.12 | 22.658 | 22.654 | 22.655 | 22.662 | 22.678 | 22.703 | 22.735 | 22.772 | 22.857 | 22.98 | 23.105 | + | 0.124 | 24.286 | 24.281 | 24.282 | 24.289 | 24.304 | 24.328 | 24.36 | 24.396 | 24.48 | 24.602 | 24.727 | + | 0.126 | 25.134 | 25.129 | 25.13 | 25.136 | 25.15 | 25.174 | 25.206 | 25.242 | 25.326 | 25.448 | 25.572 | + | 0.128 | 26.003 | 25.999 | 25.999 | 26.005 | 26.019 | 26.043 | 26.074 | 26.11 | 26.194 | 26.315 | 26.439 | + | 0.13 | 26.898 | 26.893 | 26.894 | 26.899 | 26.913 | 26.936 | 26.968 | 27.003 | 27.086 | 27.207 | 27.331 | + | 0.132 | 27.816 | 27.811 | 27.811 | 27.816 | 27.83 | 27.853 | 27.884 | 27.919 | 28.002 | 28.122 | 28.246 | + | 0.134 | 28.76 | 28.755 | 28.755 | 28.759 | 28.773 | 28.796 | 28.826 | 28.861 | 28.944 | 29.064 | 29.187 | + | 0.136 | 29.729 | 29.723 | 29.723 | 29.728 | 29.741 | 29.763 | 29.793 | 29.828 | 29.91 | 30.03 | 30.153 | + | 0.138 | 30.723 | 30.718 | 30.718 | 30.722 | 30.735 | 30.757 | 30.787 | 30.821 | 30.903 | 31.022 | 31.145 | + + +??? note "錸 Re — Zha et al. (2004)" + + | x = 1−V/V₀ | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K | + |---|---|---|---|---|---|---|---| + | 0 | 0 | 1.31 | 4.81 | 8.54 | 12.42 | 16.34 | 20.26 | + | 0.01 | 3.7 | 5.02 | 8.53 | 12.25 | 16.09 | 19.98 | 23.86 | + | 0.02 | 7.61 | 8.94 | 12.46 | 16.16 | 19.97 | 23.82 | 27.67 | + | 0.03 | 11.74 | 13.07 | 16.6 | 20.29 | 24.07 | 27.88 | 31.69 | + | 0.04 | 16.11 | 17.45 | 20.98 | 24.64 | 28.39 | 32.16 | 35.93 | + | 0.05 | 20.73 | 22.07 | 25.61 | 29.24 | 32.96 | 36.68 | 40.41 | + | 0.06 | 25.61 | 26.95 | 30.49 | 34.1 | 37.78 | 41.46 | 45.14 | + | 0.07 | 30.77 | 32.11 | 35.65 | 39.23 | 42.87 | 46.5 | 50.14 | + | 0.08 | 36.23 | 37.57 | 41.11 | 44.64 | 48.24 | 51.83 | 55.42 | + | 0.09 | 42 | 43.35 | 46.87 | 50.37 | 53.93 | 57.47 | 61 | + | 0.1 | 48.11 | 49.46 | 52.96 | 56.42 | 59.93 | 63.42 | 66.91 | + | 0.11 | 54.58 | 55.92 | 59.41 | 62.82 | 66.28 | 69.72 | 73.15 | + | 0.12 | 61.43 | 62.76 | 66.23 | 69.58 | 73 | 76.39 | 79.76 | + | 0.13 | 68.68 | 70 | 73.44 | 76.74 | 80.11 | 83.44 | 86.75 | + | 0.14 | 76.36 | 77.68 | 81.07 | 84.32 | 87.63 | 90.9 | 94.16 | + | 0.15 | 84.49 | 85.8 | 89.16 | 92.33 | 95.59 | 98.81 | 102 | + | 0.16 | 93.12 | 94.41 | 97.72 | 100.82 | 104.02 | 107.18 | 110.31 | + | 0.17 | 102.27 | 103.54 | 106.79 | 109.82 | 112.96 | 116.06 | 119.12 | + | 0.18 | 111.97 | 113.23 | 116.41 | 119.35 | 122.43 | 125.46 | 128.46 | + | 0.19 | 122.26 | 123.5 | 126.61 | 129.45 | 132.47 | 135.44 | 138.37 | + | 0.2 | 133.19 | 134.4 | 137.42 | 140.17 | 143.12 | 146.03 | 148.89 | + + +??? note "氬 Ar — Ross et al. (1986)（273 K 等溫線；莫耳體積→壓力）" + + | Vₘ [cm³/mol] | P [GPa] (273 K) | + |---|---| + | 19 | 1.6 | + | 18 | 2.1 | + | 17 | 2.8 | + | 16 | 3.8 | + | 15 | 5.3 | + | 14 | 7.5 | + | 13 | 10.7 | + | 12 | 15.5 | + | 11 | 22.9 | + | 10 | 34.7 | + | 9 | 54 | + | 8 | 86.8 | + | 7 | 145.3 | + | 6 | 256 | + | 5 | 484.1 | + | 4.5 | 689.2 | + + +??? note "鉛 Pb — Strässle et al. (2014)（溫度相依參數表）" + + a₀(T)、B(T)、B′(T) 依溫度 T 線性內插後，代入 Vinet 狀態方程求出壓力。 + + **體積彈性模數表** + + | T [K] | B [GPa] | B′ | + |---|---|---| + | 0 | 48.3298 | 5.4511 | + | 20 | 48.2387 | 5.4542 | + | 40 | 47.9462 | 5.4644 | + | 60 | 47.5019 | 5.4801 | + | 80 | 47 | 5.4979 | + | 100 | 46.4875 | 5.5165 | + | 120 | 45.9743 | 5.5353 | + | 140 | 45.4578 | 5.5545 | + | 160 | 44.9356 | 5.5742 | + | 180 | 44.4073 | 5.5945 | + | 200 | 43.8743 | 5.6152 | + | 220 | 43.3386 | 5.6364 | + | 240 | 42.8019 | 5.658 | + | 260 | 42.2659 | 5.6799 | + | 280 | 41.7317 | 5.7021 | + | 300 | 41.2 | 5.7245 | + + **常壓晶格常數表** + + | T [K] | a₀ [Å] | + |---|---| + | 0 | 4.91366 | + | 5 | 4.9137 | + | 10 | 4.91378 | + | 15 | 4.91391 | + | 20 | 4.9141 | + | 25 | 4.91436 | + | 30 | 4.91469 | + | 35 | 4.91508 | + | 40 | 4.91552 | + | 45 | 4.91601 | + | 50 | 4.91654 | + | 55 | 4.9171 | + | 60 | 4.91768 | + | 65 | 4.91828 | + | 70 | 4.9189 | + | 75 | 4.91952 | + | 80 | 4.92014 | + | 85 | 4.92077 | + | 90 | 4.9214 | + | 95 | 4.92203 | + | 100 | 4.92267 | + | 105 | 4.9233 | + | 110 | 4.92394 | + | 115 | 4.92457 | + | 120 | 4.92521 | + | 125 | 4.92585 | + | 130 | 4.9265 | + | 135 | 4.92714 | + | 140 | 4.92779 | + | 145 | 4.92844 | + | 150 | 4.92909 | + | 155 | 4.92975 | + | 160 | 4.93041 | + | 165 | 4.93108 | + | 170 | 4.93174 | + | 175 | 4.93241 | + | 180 | 4.93308 | + | 185 | 4.93376 | + | 190 | 4.93444 | + | 195 | 4.93511 | + | 200 | 4.9358 | + | 205 | 4.93648 | + | 210 | 4.93717 | + | 215 | 4.93785 | + | 220 | 4.93854 | + | 225 | 4.93923 | + | 230 | 4.93993 | + | 235 | 4.94062 | + | 240 | 4.94131 | + | 245 | 4.94201 | + | 250 | 4.9427 | + | 255 | 4.9434 | + | 260 | 4.9441 | + | 265 | 4.9448 | + | 270 | 4.9455 | + | 275 | 4.94619 | + | 280 | 4.94689 | + | 285 | 4.9476 | + | 290 | 4.9483 | + | 295 | 4.949 | + | 300 | 4.9497 | + | 305 | 4.9504 | + | 310 | 4.9511 | + diff --git a/docs/src/zh-Hant/6-fitting-diffraction-peaks.md b/docs/src/zh-Hant/6-fitting-diffraction-peaks.md new file mode 100644 index 0000000..1df1dd4 --- /dev/null +++ b/docs/src/zh-Hant/6-fitting-diffraction-peaks.md @@ -0,0 +1,133 @@ + +# 繞射峰擬合 + +`Fitting diffraction peaks` 工具會以合適的函數擬合繞射圖譜的峰，從各峰位置 2θ 求出晶面間距(d值)，並以最小二乘法精修晶格常數。可從主視窗的工具列啟動。 + +![繞射峰擬合視窗全貌](../assets/cap-zh-Hant-auto/FormFitting.png) + +## 基本操作流程 + +1. 在晶體清單中選取目標晶體（在多重圖譜模式下，也一併選取要處理的圖譜）。 +2. 在主視窗中用滑鼠拖曳繞射線，使其盡量與量測到的峰重疊。 +3. 從繞射峰清單（勾選清單方塊）中選擇要擬合的繞射線指數。 +4. 一旦選取了足以求解最小二乘法計算的獨立指數，最可能的晶格常數就會連同誤差一起顯示在右下方的 `Optimized cell constants`（最佳化的晶胞參數）面板中。 +5. 按下 `Apply to the crystal`（套用至晶體）即可將精修後的晶格常數回寫到主程式中的晶體。 + +!!! note "勾選並選取晶體" + 此處的晶體清單與主視窗中的相同。要讓擬合生效，目標晶體必須同時被勾選且被選取。 + +## 晶體清單 + +![晶體清單](../assets/cap-zh-Hant-auto/FormFitting.groupBox1.png) + +左上方的晶體清單包含與主視窗相同的晶體。在此勾選並選取的晶體即成為擬合的對象。詳情請參閱 [晶體參數](3-crystal-parameter.md)。 + +## 繞射峰清單 + +![繞射峰清單](../assets/cap-zh-Hant-auto/FormFitting.groupBox5.png) + +此處列出所選晶體的繞射線。勾選某一列的核取方塊，即可將該繞射線設為擬合對象。清單包含以下欄位。 + +| 欄位 | 內容 | +| --- | --- | +| `Check` | 是否將此線納入擬合 | +| `PeakColor` | 顯示顏色 | +| `Crystal` | 晶體名稱 | +| `HKL` | 反射指數 | +| `Calc X` | 計算所得的繞射線位置 | +| `Func` | 所使用的峰函數 | +| `X` | 擬合求得的峰位置 | +| `X Err` | 峰位置的誤差 | +| `FWHM` | 半高全寬 | +| `Intensity` | 峰強度 | +| `Weight` | 最小二乘法擬合中的權重 | +| `R` | 擬合的殘差指標 | + +清單下方的按鈕可匯出結果。 + +- `Copy to clipborad`: 將表格複製到剪貼簿。可直接貼到 Excel 等應用程式中。 +- `Save as CSV`: 將表格另存為 `.csv` 檔案。`Effective digit`（有效位數）用於設定小數位數。 +- `Clear peaks`: 清除擬合結果。 + +## Fitting option（擬合選項） + +![擬合選項](../assets/cap-zh-Hant-auto/FormFitting.groupBox3.png) + +在此進行擬合峰圖譜時所使用的詳細設定。 + +### Search Range / Initial FWHM + +![Search Range 與 Initial FWHM](../assets/cap-zh-Hant-auto/FormFitting.groupBox3.groupBox2.png) + +- `Search Range`（搜尋範圍）: 設定進行擬合的範圍。也就是說，計算所得繞射線位置 ±Search Range 的區域，會被視為該峰的擬合對象範圍。 +- `Initial FWHM`（初始半高全寬）: 指定圖譜函數的初始半高全寬。作為最小二乘法收斂的起始值使用。 + +按下 `Apply to all`（套用至全部）會將目前的設定一次套用到所有繞射線。 + +### Peak function（峰函數） + +選擇擬合所使用的峰函數。 + +| 峰函數 | 內容 | +| --- | --- | +| `Simple Search` | 不進行函數擬合，將計算所得繞射線位置 ±Search Range 範圍內強度最強的點視為峰位置。 | +| `Symmetric Pseudo Voigt` | 以左右對稱的擬 Voigt 函數擬合。 | +| `Symmetric Pearson VII` | 以左右對稱的 Pearson VII 函數擬合。 | +| `Split Pseudo Voigt` | 以左右不對稱（分裂型）的擬 Voigt 函數擬合。 | +| `Split Pearson VII` | 以左右不對稱（分裂型）的 Pearson VII 函數擬合。 | + +!!! tip "建議使用的函數" + 若無特殊理由，建議使用穩定性較佳的 `Symmetric Pseudo Voigt`。 + +擬 Voigt 函數是高斯函數 \(G(x)\) 與勞侖茲函數 \(L(x)\) 以混合參數 \(\eta\) 線性組合而成，公式如下： + +$$ +\mathrm{pV}(x) = \eta\, L(x) + (1-\eta)\, G(x), \qquad 0 \le \eta \le 1 +$$ + +其中 \(\eta\) 為勞侖茲成分所佔的比例。分裂型則是在峰位置左右分別獨立取用半高全寬等參數，藉此表現不對稱的圖譜形狀。 + +### Pattern Decomposition（圖譜分解） + +![圖譜分解](../assets/cap-zh-Hant-auto/FormFitting.groupBox3.flowLayoutPanelPatternDecomposition.png) + +當所選取的兩條以上繞射線之 Search Range 發生重疊時，此選項用於選擇是否進行圖譜分解（同時擬合重疊的峰）。 + +- `in each crystal`（對個別晶體）: 針對每個晶體各自獨立進行圖譜分解。 +- `between crystals`（對所有晶體）: 跨越所有晶體進行圖譜分解。 + +## Optimized cell constants（最佳化的晶胞參數） + +![最佳化的晶胞參數面板](../assets/cap-zh-Hant-auto/FormFitting.groupBox4.png) + +一旦選取了足以使最小二乘法計算可解的獨立指數，此面板會顯示最可能的晶格常數 \(a, b, c, \alpha, \beta, \gamma\) 與體積 \(V\)，並各自附上誤差（`±`）。 + +!!! note "關於 NA 顯示" + 當自由度不足時——也就是自由度等於所擬合峰的數量，或某一晶格常數不具自由度時——會以 `NA` 取代誤差值顯示。選取足夠數量的獨立反射即可計算出誤差。 + +- `Apply to the crystal`（套用至晶體）: 將精修後的晶格常數回寫到主程式中所選取的晶體。 +- `Copy to Clipboard`（複製到剪貼簿）: 將最佳化的晶格常數複製到剪貼簿。 +- `Reset take off angle`: 重設取出角。 + +## Remove fitted peaks（移除已擬合的峰） + +此功能會從圖譜中減去已擬合的峰，並將殘差圖譜輸出為新的圖譜。在 `New profile name`（新輪廓名稱）中輸入目的地名稱，再按下 `Remove fitted peaks`（移除已擬合的峰）即可執行相減。適用於確認背景或重疊峰的分離情形。 + +## 相關工具（Send d-values） + +按下 `Send d-values to CellFinder && AtomicPositionFinder` 會將擬合所得的 d 值傳送到以下分析工具，這些工具同樣可從工具列啟動。 + +### Cell Finder + +![Cell Finder](../assets/cap-zh-Hant-auto/FormCellFinder.png) + +`Cell Finder` 會從一組量測到的峰位置（d 值清單）反推，搜尋出可解釋這些位置的晶胞（晶格常數）。用於未知樣品的指標化。 + +### Atomic Position Finder + +![Atomic Position Finder](../assets/cap-zh-Hant-auto/FormAtomicPositionFinder.png) + +`Atomic Position Finder` 會根據所觀測反射的強度等量，搜尋晶體結構中的原子位置。 + +!!! tip "鑑定未知樣品" + 以 `Cell Finder` 求出晶格常數後，將該晶體登錄到晶體清單中，即可用本工具的最小二乘擬合進一步精修晶格常數。 diff --git a/docs/src/zh-Hant/7-sequential-analysis.md b/docs/src/zh-Hant/7-sequential-analysis.md new file mode 100644 index 0000000..493fbbe --- /dev/null +++ b/docs/src/zh-Hant/7-sequential-analysis.md @@ -0,0 +1,121 @@ + +# 連續分析 + +![Sequential Analysis 視窗全貌](../assets/cap-zh-Hant-auto/FormSequentialAnalysis.png) + +`連續分析` (Sequential Analysis) 會對已載入的多個剖面依序執行相同的峰擬合，並將結果依量分類彙整輸出。它適用於在溫度、壓力、時間等條件變化下依序量測的一系列剖面：一次處理整個序列，並在各自的分頁中，將每條繞射線的 2θ、晶面間距(d值)、半高全寬、強度、晶胞參數、壓力，以及 Singh 方程式 (單軸應力／晶格應變分析) 的結果整理成表格。 + +使用主視窗工具列上的 `Sequential Analysis` 按鈕來開啟與關閉此視窗。 + +!!! note "與[繞射峰擬合](6-fitting-diffraction-peaks.md)共用設定" + 連續分析與 `Fitting diffraction peaks` 視窗共用擬合設定。請先開啟 `Fitting diffraction peaks` 視窗，選擇欲解析的晶體，並勾選欲擬合的繞射線 (峰)。若在按下 `執行` 時尚未完成這些準備，畫面會顯示提示訊息。 + +## 基本流程 + +1. 載入在條件變化下量測的整個序列剖面 (至少需要 4 個剖面)。 +2. 開啟[繞射峰擬合](6-fitting-diffraction-peaks.md)視窗，選擇欲解析的晶體，並勾選欲解析的繞射線。此處設定的擬合函數與搜尋範圍會被連續分析沿用。 +3. 視需要設定起始編號、迴圈、容許係數、自動儲存等選項 (見下文)。 +4. 按下 `執行`。已載入的各剖面會依序被啟用，執行最小二乘法擬合，並將結果累積於各分頁中。 +5. 確認各分頁內容，並以 `複製` 或 `儲存` 將資料匯入試算表 (Excel 等)。 + +視窗下方的狀態列會顯示進度與經過時間，格式為 `... % completed. Elapsed time: ... sec`。解析完成後，2θ、晶面間距(d值)、半高全寬與強度的結果會一併複製到剪貼簿。 + +!!! tip "每個剖面擬合兩次" + 為了取得穩定的收斂結果，每個剖面在記錄結果前都會執行兩次最小二乘法擬合。 + +## 解析選項 + +`執行` 按鈕周圍的控制項用於設定解析範圍與離群值的處理方式。 + +| 選項 | 說明 | +| --- | --- | +| `從指定編號的剖面開始執行解析 (注意: 第一個為 0)` | 勾選後，會從右側方塊所設定的剖面編號開始解析，而非從第一個剖面開始。第一個剖面的編號為 0。 | +| `迴圈` | 指定起始編號時，到達序列末尾後，會接著處理先前被跳過的剖面 (0 … 起始編號 − 1)，回頭補齊，使整個序列都被解析。僅在啟用起始編號時可用。 | +| `容許係數 (連續解析時若體積變化超過此值則輸出 NaN)` | 勾選後，當精修後的晶胞體積相對於初始值的變化超過右側所設定的數值 (%) 時，會捨棄該次擬合 (該列輸出 `NaN`)。可自動剔除因擬合失敗造成的離群值。 | + +## 輸出分頁 + +每個分頁對應一個輸出量的表格。每一列對應一個剖面 (剖面名稱)，每一欄對應所選的一條繞射線 (hkl 指數；若為 flexible crystal 則為 `Peak No.`)。表格以定位字元分隔的文字形式保存，於 `複製` 或 `儲存` 時會轉換為逗號分隔值 (CSV)。 + +### 2θ (°) + +![2θ 分頁](../assets/cap-zh-Hant-auto/FormSequentialAnalysis.tabControl.tabPage2theta.png) + +各剖面、各繞射線經擬合得到的峰位置，以 2θ (度) 表示。 + +### 晶面間距(d值) (Å) + +![晶面間距(d值)分頁](../assets/cap-zh-Hant-auto/FormSequentialAnalysis.tabControl.tabPageDspacing.png) + +由各峰位置算出的面間距 d，以 Å 為單位。由波長與 2θ 依 \( d = \dfrac{\lambda}{2\sin\theta} \) 求得。 + +### 半高全寬 (deg.) + +![半高全寬分頁](../assets/cap-zh-Hant-auto/FormSequentialAnalysis.tabControl.tabPageFWHM.png) + +各峰的半高全寬 (FWHM)，以 2θ 度數表示，可用於追蹤峰寬的變化。 + +### 強度 + +![強度分頁](../assets/cap-zh-Hant-auto/FormSequentialAnalysis.tabControl.tabPageIntensity.png) + +各峰的積分強度 (面積)，可用於追蹤伴隨相變或織構變化而產生的強度變化。 + +### 晶胞參數 (Å, °) + +![晶胞參數分頁](../assets/cap-zh-Hant-auto/FormSequentialAnalysis.tabControl.tabPageCellConstants.png) + +各剖面精修後的晶胞體積 `V`、晶胞邊長 `A`、`B`、`C` (Å)、軸角 `Alpha`、`Beta`、`Gamma` (°)，以及各自的估計誤差 (`_err` 欄)。 + +### 壓力 (GPa) + +![壓力分頁](../assets/cap-zh-Hant-auto/FormSequentialAnalysis.tabControl.tabPagePressure.png) + +由各剖面的晶胞參數，透過[狀態方程](5-equation-of-states.md)求得的壓力。當 `Equation of State` 視窗中選擇了 Gold、Pt、NaCl (B1/B2)、MgO、Corundum、Ar、Re、Mo、Pb 等壓力標準物質時，每位研究者 (每個發表的標度) 各對應一欄。未選擇標準物質時，則由目標晶體所設定的狀態方程算出壓力。 + +### Singh 方程式 + +![Singh 方程式分頁](../assets/cap-zh-Hant-auto/FormSequentialAnalysis.tabControl.tabPageSingh.png) + +Singh 單軸應力／晶格應變分析的結果。將各剖面名稱結尾的數值解讀為方位角 \( \psi \) (度)，並對每個反射以最小二乘法 (Levenberg–Marquardt) 擬合方位角與 d 值的關係。針對每個反射，可求得無應力晶面間距 `d0`、最大應變方位角 `Ψmax`，以及與應力成正比的量 `t/6Ghkl` (差應力 \( t \) 與剪切模數 \( G_{hkl} \) 之比)。擬合曲線也會繪製於該分頁的圖表中。 + +!!! note "Singh 方程式的適用條件" + 此分頁僅適用於剖面名稱結尾為 `...-whole` 的「應力解析模式」序列。每個剖面名稱結尾都必須帶有方位角 (例如 `...-30`)。若為一般序列，此分頁不會更新。 + +Singh 方程式所表示的方位角相依晶面間距，近似為 + +$$ d(\psi) = d_0 \left[ 1 + \alpha - 3\,\alpha \left( 1 - \frac{\lambda^2}{4 d^2} \right) \cos^2(\psi - \psi_{\max}) \right] $$ + +其中 \( \alpha \) 對應 `t/6Ghkl`，\( \psi_{\max} \) 為最大應變的方位角。 + +## 匯出結果 + +| 動作 | 說明 | +| --- | --- | +| `複製` | 將目前顯示的分頁內容以 CSV (逗號分隔) 格式複製到剪貼簿。 | +| `儲存` | 將目前顯示的分頁內容儲存為 CSV 檔 (檔名於對話方塊中指定)。 | + +### 自動儲存 + +每個分頁都有 `自動儲存` 核取方塊，可在 `執行` 後自動將對應的量寫出為 CSV 檔。目的地會顯示於 `儲存目錄`，並以 `設定` 按鈕選擇。檔名依剖面名稱的共同部分產生，並依量的種類附加後綴：`_2theta.csv`、`_d.csv`、`_fwhm.csv`、`_intensity.csv`、`_cell.csv`、`_pressure.csv` 或 `_Singh.csv`。 + +!!! tip "設定儲存目的資料夾" + 若已勾選自動儲存，但尚未設定目的資料夾 (不存在)，按下 `執行` 時會開啟資料夾選擇對話方塊。 + +## 從巨集使用 + +連續分析的每一項輸出，也都可以從巨集 (Python 指令碼) 取得。它們對應[巨集](8-macro.md)中的 `PDI.Sequential` 類別。 + +| 巨集函數 | 對應分頁 | +| --- | --- | +| `PDI.Sequential.Open()` / `Close()` | 開啟／關閉視窗 | +| `PDI.Sequential.Execute()` | 執行連續分析 | +| `PDI.Sequential.GetCSV_2theta()` | 2θ | +| `PDI.Sequential.GetCSV_D()` | 晶面間距(d值) | +| `PDI.Sequential.GetCSV_FWHM()` | 半高全寬 | +| `PDI.Sequential.GetCSV_Intensity()` | 強度 | +| `PDI.Sequential.GetCSV_CellConstants()` | 晶胞參數 | +| `PDI.Sequential.GetCSV_Pressure()` | 壓力 | +| `PDI.Sequential.GetCSV_Singh()` | Singh 方程式 | + +每個 `GetCSV_...()` 都會將對應分頁的內容以 CSV 字串傳回。`PDI.Sequential.Directory` 可取得／設定目的資料夾，搭配 `PDI.File.SaveText(...)` 即可將結果寫入檔案。詳情請參閱[巨集](8-macro.md)。 diff --git a/docs/src/zh-Hant/8-macro.md b/docs/src/zh-Hant/8-macro.md new file mode 100644 index 0000000..81824a4 --- /dev/null +++ b/docs/src/zh-Hant/8-macro.md @@ -0,0 +1,247 @@ + +# 巨集 + +PDIndexer 的大多數操作都可以使用**巨集**功能自動化。巨集是以 [IronPython](https://ironpython.net/)（在 .NET 上執行的 Python 實作）撰寫的 Python 指令碼，在專用的巨集編輯器視窗中編輯與執行。可用於自動化重複性作業、批次處理多個檔案，以及將結果批次匯出為 CSV 或影像檔案。 + +![巨集編輯器視窗](../assets/cap-zh-Hant-auto/FormMacro.png) + +!!! note "Python 基本知識" + 巨集可直接使用標準 Python 語法（`for` 迴圈、`if`/`else`、串列、函式等）。本頁不說明 Python 語言本身。PDIndexer 專屬的功能透過下述的 `PDI` 物件呼叫。 + +## 開啟巨集編輯器 + +從主視窗選單列選擇**巨集 → 編輯器**，即可開啟巨集編輯器視窗（標題為 `Macro`）。 + +在編輯器中建立並儲存的巨集，也會以名稱列在**巨集**選單下，因此可直接從選單執行。巨集清單會在 PDIndexer 結束時自動儲存，並於下次啟動時還原。 + +## 編輯器視窗的版面配置 + +編輯器視窗由以下部分組成。 + +| 部分 | 說明 | +| --- | --- | +| 巨集清單（左側） | 已儲存巨集名稱的清單。點按項目即可將該巨集載入右側的編輯器。 | +| 程式碼編輯器（中央） | 輸入 Python 指令碼的區域。支援行號槽、自動縮排、輸入補全（自動完成）與函式工具提示。 | +| 函式參考表 | `PDI` 下所有可用函式的列表。雙擊儲存格即可將該函式名稱插入游標所在位置的程式碼中。 | +| 除錯面板（右側） | 於逐步執行時，顯示目前時間點的變數名稱與數值。 | +| 狀態列 | 顯示目前的游標位置（`Line` / `Col`）。 | + +### 清單操作按鈕 + +使用下列按鈕編輯巨集清單。 + +| 按鈕 | 動作 | +| --- | --- | +| `Add` | 以名稱欄輸入的名稱，將目前的程式碼新增至清單（若已有同名項目，會提示是否覆寫）。 | +| `Replace` | 以目前的程式碼內容取代清單中選取的巨集。 | +| `Delete` | 從清單中移除選取的巨集。 | +| `↑` / `↓` | 在清單內上移或下移選取的巨集。 | +| `顯示範例` | 切換內建範例巨集集的顯示（詳見下方）。 | + +!!! tip "儲存與載入" + 巨集可儲存為個別的 `.mcr` 檔案，也可從中載入。將 `.mcr` 檔案拖放至編輯器視窗即可載入其內容。編輯後按下 `Ctrl+S`，會覆寫儲存目前選取的巨集。 + +## 執行巨集 + +使用程式碼編輯器下方的按鈕執行巨集。 + +| 按鈕 | 動作 | +| --- | --- | +| `Run macro` | 從頭到尾正常執行整個巨集。 | +| `Step by step` | 逐行執行巨集。每行執行前會暫停，並在右側的除錯面板中顯示目前的變數值。 | +| `Next step (F10)` | 於逐步執行時前進至下一行（`F10` 鍵亦可）。 | +| `Stop` | 中止執行。中止僅在 `Step by step` 執行期間有效。 | + +!!! warning "無法使用 print()" + 巨集編輯器沒有標準輸出主控台，因此不會顯示 `print()` 的輸出。若要檢視變數的值，請以 `Step by step` 模式執行巨集，並在除錯面板中觀察數值的變化。 + +### 範例巨集 + +勾選 `顯示範例` 按鈕，即可在清單中顯示內建的範例巨集（唯讀）。範例會以目前的 UI 語言（英文／日文）顯示。可將其作為撰寫自訂巨集的參考。內建範例包括： + +| 名稱 | 內容 | +| --- | --- | +| 01. Basic loop and if | `for` 迴圈與 `if`/`else` 的基礎 | +| 02. Math functions | 使用 `math` 模組（`pi`, `sin`, `sqrt`, `exp`, `log` 等） | +| 03. Drawing view setup | 以 `PDI.Drawing.SetBounds` 設定顯示範圍 | +| 04. Load profiles and crystals | `PDI.File.ReadProfiles` / `ReadCrystals` | +| 05. Inspect crystal cell constants | 透過 `PDI.Crystal` 讀取晶格常數、體積與壓力 | +| 06. Scan crystal list | 迴圈走訪 `PDI.CrystalList` 的所有項目 | +| 07. Average multiple profiles | `PDI.ProfileOperator.Average` | +| 08. Fitting workflow | 完整的 `PDI.Fitting` 流程 | +| 09. Sequential analysis and export | 執行 `PDI.Sequential` 並匯出 CSV | +| 10. Save metafile series per profile | 為每個圖譜批次儲存一個 EMF | + +!!! note "math 模組已預先匯入" + 編輯器啟動時會自動執行 `import math`，因此可直接使用 `math` 模組，例如 `math.sqrt(2)`，而不需要明確的 `import` 陳述式。 + +--- + +## 函式參考 + +所有 PDIndexer 專屬的功能，都是透過根物件 `PDI` 下的類別呼叫。`PDI` 在巨集作用域中已可直接使用，不需要 `import`。 + +以下各表皆轉錄自原始碼中的 `[Help]` 屬性。編輯器視窗內的函式參考表，以及 [web 手冊第 6 章](https://yseto.net/soft/pdi/pdi_06)中，也列有相同的清單。 + +!!! note "標記說明" + 在簽章欄中，`(get/set)` 代表可讀寫的屬性，`(get)` 代表唯讀屬性。附有 `= 值` 的引數為預設引數，可省略。 + +### PDI（根物件） + +| 成員 | 簽章 | 說明 | +| --- | --- | --- | +| `Sleep` | `Sleep(int millisec)` | 暫停巨集執行指定的毫秒數。 | +| `Obj` | `Obj (get/set)` | 取得／設定從其他程式傳入的物件（跨處理程序引數）。 | + +### PDI.File — 檔案輸入輸出 + +| 成員 | 簽章 | 說明 | +| --- | --- | --- | +| `GetDirectoryPath` | `GetDirectoryPath(string filename = "")` | 取得目錄路徑（結尾附反斜線）。若省略 `filename`，會開啟資料夾選擇對話方塊；否則傳回 `filename` 的目錄部分。 | +| `GetFileName` | `GetFileName()` | 開啟檔案選擇對話方塊，傳回所選檔案的完整路徑。若使用者取消，則傳回空字串。 | +| `GetFileNames` | `GetFileNames()` | 開啟可多選的檔案對話方塊，傳回所選檔案的完整路徑。若使用者取消，則傳回空陣列。 | +| `ReadProfiles` | `ReadProfiles(string filename)` | 從指定檔案讀取圖譜資料。若省略 `filename`（或該檔案不存在），會開啟檔案選擇對話方塊。 | +| `SaveProfiles` | `SaveProfiles(string filename)` | 將圖譜資料儲存至指定檔案。若省略 `filename`，會開啟儲存對話方塊。 | +| `ReadCrystals` | `ReadCrystals(string filename)` | 從指定檔案讀取晶體資料。若省略 `filename`（或該檔案不存在），會開啟檔案選擇對話方塊。 | +| `SaveCrystals` | `SaveCrystals(string filename)` | 將晶體資料儲存至指定檔案。若省略 `filename`，會開啟儲存對話方塊。 | +| `SaveMetafile` | `SaveMetafile(string filename)` | 將目前的圖譜另存為 Windows 中繼檔（`.emf`）。若省略 `filename`，會開啟儲存對話方塊。 | +| `SaveText` | `SaveText(string text, string filename)` | 將指定的文字內容儲存為 `.txt` 檔案。若省略 `filename`，會開啟儲存對話方塊。 | + +### PDI.Drawing — 繪圖顯示範圍 + +| 成員 | 簽章 | 說明 | +| --- | --- | --- | +| `MaxX` | `MaxX (get/set)` | 取得／設定 X 軸的上限值（該軸可取得的最大值，非目前的顯示範圍）。 | +| `MinX` | `MinX (get/set)` | 取得／設定 X 軸的下限值（該軸可取得的最小值，非目前的顯示範圍）。 | +| `MaxY` | `MaxY (get/set)` | 取得／設定 Y 軸的上限值（該軸可取得的最大值，非目前的顯示範圍）。 | +| `MinY` | `MinY (get/set)` | 取得／設定 Y 軸的下限值（該軸可取得的最小值，非目前的顯示範圍）。 | +| `EndX` | `EndX (get/set)` | 取得／設定目前繪圖顯示範圍中 X 軸的右端（終點）。 | +| `StartX` | `StartX (get/set)` | 取得／設定目前繪圖顯示範圍中 X 軸的左端（起點）。 | +| `EndY` | `EndY (get/set)` | 取得／設定目前繪圖顯示範圍中 Y 軸的上端（終點）。 | +| `StartY` | `StartY (get/set)` | 取得／設定目前繪圖顯示範圍中 Y 軸的下端（起點）。 | +| `SetBounds` | `SetBounds(double startX, double endX, double startY, double endY)` | 指定四個邊界（StartX, EndX, StartY, EndY）以設定繪圖顯示範圍。 | + +### PDI.Crystal — 選取的晶體 + +晶格常數 `CellA`–`CellC` 的單位為 \( \mathrm{\AA} \)，`CellAlpha`–`CellGamma` 的單位為度（deg）。 + +| 成員 | 簽章 | 說明 | +| --- | --- | --- | +| `CellVolume` | `CellVolume (get)` | 取得選取晶體的晶胞體積（\( \mathrm{\AA}^3 \)）。若未選取晶體，則傳回 0。 | +| `Pressure` | `Pressure(double volume = 0)` | 取得由選取晶體的狀態方程計算出的壓力（GPa）。若 `volume` 為 0（預設值），則使用目前的晶胞體積。 | +| `Name` | `Name (get/set)` | 取得／設定選取晶體的名稱。 | +| `CellA` | `CellA (get/set)` | 取得／設定選取晶體的晶格常數 a（\( \mathrm{\AA} \)）。 | +| `CellB` | `CellB (get/set)` | 取得／設定選取晶體的晶格常數 b（\( \mathrm{\AA} \)）。 | +| `CellC` | `CellC (get/set)` | 取得／設定選取晶體的晶格常數 c（\( \mathrm{\AA} \)）。 | +| `CellAlpha` | `CellAlpha (get/set)` | 取得／設定選取晶體的晶格常數 alpha（deg）。 | +| `CellBeta` | `CellBeta (get/set)` | 取得／設定選取晶體的晶格常數 beta（deg）。 | +| `CellGamma` | `CellGamma (get/set)` | 取得／設定選取晶體的晶格常數 gamma（deg）。 | + +### PDI.CrystalList — 晶體清單 + +| 成員 | 簽章 | 說明 | +| --- | --- | --- | +| `Open` | `Open()` | 開啟「晶體清單」視窗。 | +| `Close` | `Close()` | 關閉「晶體清單」視窗。 | +| `Count` | `Count (get)` | 取得清單中晶體的總數。 | +| `SelectedName` | `SelectedName (get)` | 取得目前選取晶體的名稱。若未選取晶體，則傳回空字串。 | +| `SelectedIndex` | `SelectedIndex (get/set)` | 取得／設定目前選取晶體的索引。 | +| `Select` | `Select(int index)` | 選取指定索引的晶體。 | +| `Check` | `Check(int index = -1, bool state = true)` | 勾選或取消勾選指定索引的晶體。若 `index` 為 -1，則以目前選取的晶體為對象。 | +| `Uncheck` | `Uncheck(int index = -1)` | 取消勾選指定索引的晶體。若 `index` 為 -1，則取消勾選目前選取的晶體。 | +| `GetCellVolume` | `GetCellVolume (get)` | 取得選取晶體的晶胞體積（\( \mathrm{\AA}^3 \)）。與 `PDI.Crystal.CellVolume` 相同，為向下相容而保留。 | + +### PDI.Profile — 選取的圖譜 + +| 成員 | 簽章 | 說明 | +| --- | --- | --- | +| `Comment` | `Comment (get/set)` | 取得／設定目前選取圖譜的註解文字。 | +| `Name` | `Name (get/set)` | 取得／設定目前選取圖譜的顯示名稱。 | + +### PDI.ProfileOperator — 圖譜運算 + +各圖譜以其在清單中的索引指定。`output` 為指定給運算結果圖譜的名稱。 + +| 成員 | 簽章 | 說明 | +| --- | --- | --- | +| `Average` | `Average(int[] indices, string output)` | 計算 `indices` 中列出索引（例如 `[1,3,5,9]`）的圖譜之平均值。`output` 為指定給結果圖譜的名稱。 | +| `AddTwoProfiles` | `AddTwoProfiles(int index1, int index2, string output)` | 計算 profile1 + profile2。各圖譜以索引指定。`output` 為指定給結果圖譜的名稱。 | +| `SubtractTwoProfiles` | `SubtractTwoProfiles(int index1, int index2, string output)` | 計算 profile1 − profile2。各圖譜以索引指定。`output` 為指定給結果圖譜的名稱。 | +| `MultiplyTwoProfiles` | `MultiplyTwoProfiles(int index1, int index2, string output)` | 計算 profile1 × profile2。各圖譜以索引指定。`output` 為指定給結果圖譜的名稱。 | +| `DivideTwoProfiles` | `DivideTwoProfiles(int index1, int index2, string output)` | 計算 profile1 ÷ profile2。各圖譜以索引指定。`output` 為指定給結果圖譜的名稱。 | + +### PDI.ProfileList — 圖譜清單 + +| 成員 | 簽章 | 說明 | +| --- | --- | --- | +| `Open` | `Open()` | 開啟「圖譜清單」視窗。 | +| `Close` | `Close()` | 關閉「圖譜清單」視窗。 | +| `DeleteAll` | `DeleteAll()` | 刪除清單中的所有圖譜（不顯示確認對話方塊）。 | +| `Delete` | `Delete(int index)` | 刪除指定索引的圖譜。 | +| `Count` | `Count (get)` | 取得清單中圖譜的總數。 | +| `SelectedName` | `SelectedName (get)` | 取得目前選取圖譜的名稱。若未選取圖譜，則傳回空字串。 | +| `SelectedIndex` | `SelectedIndex (get/set)` | 取得／設定目前選取圖譜的索引。 | +| `Select` | `Select(int index)` | 選取指定索引的圖譜。 | +| `Check` | `Check(int index = -1, bool state = true)` | 勾選或取消勾選指定索引的圖譜。若 `index` 為 -1，則以目前選取的圖譜為對象。 | +| `Uncheck` | `Uncheck(int index = -1)` | 取消勾選指定索引的圖譜。若 `index` 為 -1，則取消勾選目前選取的圖譜。 | +| `CheckAll` | `CheckAll()` | 勾選清單中的所有圖譜。 | +| `UncheckAll` | `UncheckAll()` | 取消勾選清單中的所有圖譜。 | + +### PDI.Fitting — 峰擬合 + +操作[繞射峰擬合](6-fitting-diffraction-peaks.md)視窗。 + +| 成員 | 簽章 | 說明 | +| --- | --- | --- | +| `Open` | `Open()` | 開啟「峰擬合」視窗。 | +| `Close` | `Close()` | 關閉「峰擬合」視窗。 | +| `Apply` | `Apply()` | 將最佳化後的晶格常數套用至選取的晶體（等同於在擬合視窗按下 `Confirm` 按鈕）。 | +| `Check` | `Check(int index = -1, bool state = true)` | 勾選或取消勾選指定索引的晶面。若 `index` 為 -1，則以目前選取的晶面為對象。 | +| `Uncheck` | `Uncheck(int index = -1)` | 取消勾選指定索引的晶面。若 `index` 為 -1，則取消勾選目前選取的晶面。 | +| `Select` | `Select(int index)` | 選取指定索引的晶面。 | +| `SelectedIndex` | `SelectedIndex (get/set)` | 取得／設定目前選取晶面的索引。 | +| `Range` | `Range(double range)` | 設定目前選取晶面的峰搜尋範圍（單位與 X 軸相同）。 | + +### PDI.Sequential — 連續分析 + +操作[連續分析](7-sequential-analysis.md)視窗。CSV 取得類方法會以 CSV 字串傳回最近一次連續分析的結果。 + +| 成員 | 簽章 | 說明 | +| --- | --- | --- | +| `Directory` | `Directory (get/set)` | 取得／設定儲存連續分析結果的目錄完整路徑。 | +| `Open` | `Open()` | 開啟「連續分析」視窗。 | +| `Close` | `Close()` | 關閉「連續分析」視窗。 | +| `Execute` | `Execute()` | 對所有已勾選的圖譜執行連續分析。 | +| `GetCSV_2theta` | `GetCSV_2theta()` | 以 CSV 字串取得最近一次連續分析的 2theta 結果。 | +| `GetCSV_D` | `GetCSV_D()` | 以 CSV 字串取得最近一次連續分析的晶面間距(d值)結果。 | +| `GetCSV_FWHM` | `GetCSV_FWHM()` | 以 CSV 字串取得最近一次連續分析的半高寬（FWHM）結果。 | +| `GetCSV_Intensity` | `GetCSV_Intensity()` | 以 CSV 字串取得最近一次連續分析的峰強度結果。 | +| `GetCSV_CellConstants` | `GetCSV_CellConstants()` | 以 CSV 字串取得最近一次連續分析的晶格常數結果。 | +| `GetCSV_Pressure` | `GetCSV_Pressure()` | 以 CSV 字串取得最近一次連續分析的壓力結果。 | +| `GetCSV_Singh` | `GetCSV_Singh()` | 以 CSV 字串取得最近一次連續分析的 Singh 方程式結果。 | +| `AutoSave2theta` | `AutoSave2theta (get/set)` | 取得／設定每次連續分析執行後是否自動儲存 2theta 結果。 | +| `AutoSaveDspacing` | `AutoSaveDspacing (get/set)` | 取得／設定每次連續分析執行後是否自動儲存晶面間距(d值)結果。 | +| `AutoSaveFWHM` | `AutoSaveFWHM (get/set)` | 取得／設定每次連續分析執行後是否自動儲存 FWHM 結果。 | +| `AutoSaveIntensity` | `AutoSaveIntensity (get/set)` | 取得／設定每次連續分析執行後是否自動儲存峰強度結果。 | +| `AutoSaveCellConstants` | `AutoSaveCellConstants (get/set)` | 取得／設定每次連續分析執行後是否自動儲存晶格常數結果。 | +| `AutoSavePressure` | `AutoSavePressure (get/set)` | 取得／設定每次連續分析執行後是否自動儲存壓力結果。 | +| `AutoSaveSingh` | `AutoSaveSingh (get/set)` | 取得／設定每次連續分析執行後是否自動儲存 Singh 方程式結果。 | + +## 巨集範例 + +作為內建範例之一，以下巨集會執行連續分析並將結果儲存為 CSV。 + +```python +# Check all profiles, run sequential analysis, then obtain 2-theta / d-spacing / +# cell-constant / pressure results as CSV strings and save each to a file. +PDI.ProfileList.CheckAll() +PDI.Sequential.Open() +PDI.Sequential.Execute() +dir_path = PDI.File.GetDirectoryPath() +PDI.File.SaveText(PDI.Sequential.GetCSV_2theta(), dir_path + "seq_2theta.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_D(), dir_path + "seq_d.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_CellConstants(), dir_path + "seq_cell.csv") +PDI.File.SaveText(PDI.Sequential.GetCSV_Pressure(), dir_path + "seq_pressure.csv") +``` + +其他範例可從編輯器的 `顯示範例` 按鈕中瀏覽。 diff --git a/docs/src/zh-Hant/appendix/algorithms.md b/docs/src/zh-Hant/appendix/algorithms.md new file mode 100644 index 0000000..baa6a5c --- /dev/null +++ b/docs/src/zh-Hant/appendix/algorithms.md @@ -0,0 +1,247 @@ + +# 演算法解說 + +本頁概述 PDIndexer 內部使用的主要數值演算法，是從舊版隨附說明 PDF（`PDIndexerAlgorithm.pdf`）移植並重新整理而成。目的在於傳達「最小化的是什麼、又是如何求解的」，而非提供完整的數學嚴謹性。 + +本頁涵蓋以下 3 個主題： + +1. [晶格常數精修](#lattice-refinement) — 線性最小二乘法 +2. [峰擬合](#peak-fitting) — 以 Marquardt 法進行非線性最小二乘，以及各種圖譜函數 +3. [三次雲形線（spline）之推導](#cubic-spline) — 背景曲線 + +關於狀態方程（EOS）的理論，請參閱[狀態方程](../5-equation-of-states.md)。 + +--- + +## 晶格常數精修 {#lattice-refinement} + +### 廣義線性最小二乘法 + +給定 \( n \) 組觀測值 \( (X^1_1, X^2_1, \dots, X^m_1, Z_1),\ (X^1_2, X^2_2, \dots, X^m_2, Z_2),\ \dots,\ (X^1_n, X^2_n, \dots, X^m_n, Z_n) \)，欲對 \( m \) 個參數 \( (a^1, a^2, \dots, a^m) \) 擬合線性觀測方程式 + +$$Z = a^1 X^1 + a^2 X^2 + \dots + a^m X^m$$ + +只需最小化殘差平方和即可達成。以矩陣表示， + +$$ +\mathbf{a}=\begin{pmatrix}a^1\\ \vdots\\ a^m\end{pmatrix},\quad +X=\begin{pmatrix}X^1_1 & X^2_1 & \cdots & X^m_1\\ X^1_2 & X^2_2 & \cdots & X^m_2\\ \vdots & & & \vdots\\ X^1_n & X^2_n & \cdots & X^m_n\end{pmatrix},\quad +Y=\begin{pmatrix}Y_1\\ \vdots\\ Y_n\end{pmatrix},\quad +W=\begin{pmatrix}W_1 & 0 & \cdots & 0\\ 0 & W_2 & & \\ \vdots & & \ddots & \\ 0 & & & W_n\end{pmatrix} +$$ + +其中 \( W \) 為以權重為對角成分的對角矩陣。最小化加權平方和 + +$$\Delta^2 = (X\mathbf{a}-Y)^{\mathsf{T}}\,W\,(X\mathbf{a}-Y)$$ + +將其對 \( \mathbf{a} \) 的導數設為零， + +$$\delta\Delta^2 = 2\,\delta\mathbf{a}^{\mathsf{T}}\left(X^{\mathsf{T}}W X\,\mathbf{a} - X^{\mathsf{T}}W Y\right) = 0,$$ + +即得解 + +$$\mathbf{a} = (X^{\mathsf{T}}W X)^{-1}\,X^{\mathsf{T}}W Y.$$ + +### 對倒易度規張量的擬合 + +在晶格常數精修中，觀測方程式依結晶系而異，但在最一般的（三斜晶系）情形下，晶面間距(d值) \( d \) 與指數 \( (h,k,l) \) 之間的關係 + +$$\left(\frac{1}{d}\right)^2 = h^2 a^{*2} + k^2 b^{*2} + l^2 c^{*2} + 2kl\,b^*c^*\cos\alpha^* + 2lh\,c^*a^*\cos\beta^* + 2hk\,a^*b^*\cos\gamma^*,$$ + +可視為一個線性模型： + +$$ +\mathbf{a}=\begin{pmatrix}a^*a^*\\ b^*b^*\\ c^*c^*\\ 2b^*c^*\cos\alpha^*\\ 2c^*a^*\cos\beta^*\\ 2a^*b^*\cos\gamma^*\end{pmatrix},\quad +X=\begin{pmatrix}h_1h_1 & k_1k_1 & l_1l_1 & k_1l_1 & l_1h_1 & h_1k_1\\ \vdots & & & & & \vdots\\ h_nh_n & k_nk_n & l_nl_n & k_nl_n & l_nh_n & h_nk_n\end{pmatrix},\quad +Y=\begin{pmatrix}(1/d_1)^2\\ \vdots\\ (1/d_n)^2\end{pmatrix} +$$ + +其中 \( a^*, b^*, \dots \) 為倒易晶格常數。以上述線性最小二乘法求解此式，即可得到倒易度規張量的各分量，進而求出晶格常數。 + +### 權重的選取 + +權重取決於誤差。假設誤差僅存在於繞射角 \( 2\theta \) 中，則 \( G = (1/d)^2 = 4\sin^2\theta/\lambda^2 \) 對 \( \theta \) 的響應為 + +$$\frac{\partial G}{\partial\theta} = \frac{4\sin(2\theta)}{\lambda^2},$$ + +因此變化量 \( \delta\theta \) 會使 \( (1/d)^2 \) 產生 \( \dfrac{4\sin(2\theta)}{\lambda^2}\delta\theta \) 的偏移。故 \( 1/\sin^2(2\theta) \)（誤差平方的倒數）可作為 \( (1/d)^2 \) 的合適權重： + +$$ +W=\begin{pmatrix} +1/\sin^2(2\theta_1) & 0 & \cdots & 0\\ +0 & 1/\sin^2(2\theta_2) & & \\ +\vdots & & \ddots & \\ +0 & & & 1/\sin^2(2\theta_n) +\end{pmatrix}. +$$ + +此處 \( 1/\sin^2(2\theta) \) 僅代表各點變異數倒數的*比率*，而非其絕對值，但仍能求得最佳解：這是因為在 \( (X^{\mathsf{T}}W X)^{-1} X^{\mathsf{T}}W Y \) 中 \( W \) 出現兩次，絕對尺度會相互抵消。 + +### 參數誤差 + +\( \mathbf{a} \) 的誤差（變異數）來自 \( (X^{\mathsf{T}}W X)^{-1} \) 的對角成分，但由於 \( W \) 僅以比率的方式固定，絕對尺度須另行求出。利用變異數的定義， + +$$N - P = \sum_{i=1}^{n}\frac{\delta_i^2}{s_i}$$ + +（\( N \)：資料個數，\( P \)：參數個數，\( \delta_i \)：第 \( i \) 個資料的殘差，\( s_i \)：第 \( i \) 個資料的變異數），變異數尺度可由所得參數定為 + +$$s = \frac{\sum_{i=1}^{n}(\delta_i^2 w_i)}{N - P},$$ + +其平方根即為誤差。這是倒易晶格常數的誤差；若要換算為晶格常數的誤差，須進一步進行誤差傳播計算，但原理上並不困難。 + +--- + +## 峰擬合 {#peak-fitting} + +### Marquardt 法 + +PDIndexer 以 **Marquardt 法**（Levenberg–Marquardt 法）擬合峰，這是一種類似牛頓法的非線性迭代方案，兼具快速收斂與穩定性，能以足夠的精度求得最佳值。 + +設擬合函數為 \( F = F(a_1, a_2, \dots, a_m, X) \)，在初始參數 \( \mathbf{a}^0 \) 處的殘差為 + +$$R = \sum_{i=1}^{n}\left[Y_i - F(\mathbf{a}^0, X_i)\right]^2.$$ + +依下式建立 \( m\times m \) 矩陣 \( \alpha \) 與 \( m \) 維向量 \( \beta \)。僅將對角成分乘以 \( (1+\lambda) \) 是 Marquardt 法的關鍵所在，\( \lambda \) 用以控制穩定性與收斂速度： + +$$\alpha_{jk} = \sum_{i=1}^{n} w_i\,\frac{\partial F}{\partial a_j}\frac{\partial F}{\partial a_k}\quad(j\neq k),\qquad +\alpha_{jj} = (1+\lambda)\sum_{i=1}^{n} w_i\left(\frac{\partial F}{\partial a_j}\right)^2,$$ + +$$\beta_j = \sum_{i=1}^{n} w_i\left[Y_i - F(\mathbf{a}^0, X_i)\right]\frac{\partial F}{\partial a_j}.$$ + +參數依下式更新： + +$$\mathbf{a}' = \mathbf{a}^0 + \alpha^{-1}\boldsymbol{\beta}.$$ + +計算新的殘差 \( R' \)： + +- 若 \( R' < R \)，則採用此次更新，並將 \( \lambda \) 縮小（乘以 0.1～0.5 倍）； +- 若 \( R' > R \)，則捨棄此次更新，並將 \( \lambda \) 放大（乘以 2～10 倍）。 + +重複上述步驟，直到 \( R \) 的變化量足夠小為止。當 \( \lambda \to 0 \) 時，此方法趨近於二次收斂的高斯－牛頓法；當 \( \lambda \) 較大時，則趨近於沿殘差梯度 \( \nabla R \) 方向的最陡下降法。藉由 \( \lambda \) 在兩者間連續切換，即可達成穩定且快速的收斂。 + +### 圖譜函數 + +PDIndexer 提供 **Pseudo Voigt 函數**（高斯函數與勞侖茲函數的混合）、**Pearson VII 函數**（一種機率密度函數），以及其非對稱擴充形式 **Split Pseudo Voigt** / **Split Pearson VII**。就運算速度與收斂穩定性而言，預設值為 Symmetric Pseudo Voigt。所有函數皆已正規化為面積為 1。 + +**Symmetric Pseudo Voigt** + +$$f(x,\eta,H_k)=\frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4\left(\dfrac{x}{H_k}\right)^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot 2^{-4\left(\frac{x}{H_k}\right)^2}\right)$$ + +**Split Pseudo Voigt（Toraya 1990，修改版）** + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_h-\eta_l)(Z-1)}{(1+e^{A})(\eta_h+Z(1-\eta_h))}}\left(\eta_l\,\frac{1}{1+(1+e^{-A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_l)Z\cdot 2^{-4(1+e^{-A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x<0)$$ + +$$f(x,\eta_l,\eta_h,A,H_k)=\frac{2}{H_k\pi+\dfrac{H_k\pi(\eta_l-\eta_h)(Z-1)}{(1+e^{-A})(\eta_h+Z(1-\eta_h))}}\left(\eta_h\,\frac{1}{1+(1+e^{A})\left(\dfrac{x}{H_k}\right)^2}+(1-\eta_h)Z\cdot 2^{-4(1+e^{A})\left(\frac{x}{H_k}\right)^2}\right)\quad(x>0)$$ + +**Symmetric Pearson VII** + +$$f(x,R,H_k)=\frac{2\sqrt{2^{1/R}-1}\,\Gamma(R)}{\sqrt{\pi}\,\Gamma(R-1/2)\,H_k}\left(1+4(2^{1/R}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R}$$ + +**Split Pearson VII（Toraya 1990，修改版）** + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{-A})^2(2^{1/R_l}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_l}\quad(x<0)$$ + +$$f(x,R_l,R_h,A,H_k)=\frac{2(1+e^{A})}{H_k\sqrt{\pi}}\left(e^{A}\frac{\Gamma(R_l-1/2)}{\Gamma(R_l)\sqrt{2^{1/R_l}-1}}+\frac{\Gamma(R_h-1/2)}{\Gamma(R_h)\sqrt{2^{1/R_h}-1}}\right)^{-1}\left(1+(1+e^{A})^2(2^{1/R_h}-1)\left(\frac{x}{H_k}\right)^2\right)^{-R_h}\quad(x>0)$$ + +前兩者以 \( x=0 \) 為中心對稱，而 split 形式則依 \( x \) 的正負改變形狀，用以表現非對稱性（例如低角側的拖尾）。一般而言，Pearson VII 較能給出較佳的擬合結果（殘差較小），而 Pseudo Voigt 的收斂則較為穩定。 + +#### 符號 + +| 符號 | 意義 | +| --- | --- | +| \( H_k \) | 半高全寬（FWHM） | +| \( \pi \) | 圓周率 | +| \( \eta \)（\( \eta_l, \eta_h \)） | 勞侖茲/高斯混合比（split 形式為低角側／高角側） | +| \( \Gamma \) | 伽瑪函數 | +| \( R \)（\( R_l, R_h \)） | Pearson 指數 | +| \( A \) | 非對稱參數 | +| \( Z \) | 正規化常數（\( \sqrt{\pi\ln 2} \)） | + +### 含背景之擬合函數 + +實際上，圖譜函數 \( f \) 會加上線性背景加以擴充： + +$$F(\theta,\Theta,B_1,B_2) = I\cdot f(\theta-\Theta) + B_1 + B_2(\theta-\Theta)$$ + +（\( I \)：積分強度，\( B_1, B_2 \)：線性背景，\( \Theta \)：峰中心，\( \theta \)：觀測位置）。在指定範圍內，以 Marquardt 法變化各參數，使 \( R = \sum (Y - F)^2 \) 最小化。 + +各函數的偏微分相當複雜；Marquardt 法會用到這些解析梯度。以下列出代表性的算式以供參考。 + +??? note "Symmetric Pseudo Voigt 的偏微分" + + 設 \( u = \dfrac{\theta-\Theta}{H_k} \)，則 + + $$\frac{\partial F}{\partial I} = \frac{2}{H_k\pi}\left(\eta\,\frac{1}{1+4u^2}+(1-\eta)\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \eta} = \frac{2I}{H_k\pi}\left(\frac{1}{1+4u^2}-\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial H_k} = -\frac{2I}{\pi}\left(\eta\,\frac{H_k^2-4(\theta-\Theta)^2}{\{H_k^2+4(\theta-\Theta)^2\}^2}+(1-\eta)\frac{\sqrt{\pi\ln 2}}{H_k^2}\,e^{-4\ln 2\,u^2}\right)$$ + + $$\frac{\partial F}{\partial \theta} = \frac{16(\theta-\Theta)I}{H_k^3\pi}\left(\eta\,\frac{1}{(1+4u^2)^2}+(1-\eta)\ln 2\sqrt{\pi\ln 2}\cdot e^{-4\ln 2\,u^2}\right)+B_2$$ + + $$\frac{\partial F}{\partial B_1} = 1,\qquad \frac{\partial F}{\partial B_2} = \theta-\Theta$$ + +??? note "Pearson VII 的偏微分" + + 此處省略對強度與背景的簡單偏微分（\( \partial F/\partial I,\ \partial F/\partial B_1,\ \partial F/\partial B_2 \)）。原始文件中，Pearson 指數同時以 \( R \) 與 \( m \) 表示（為同一量）。設 \( u = \dfrac{\theta-\Theta}{H_k} \)，則 + + $$\frac{\partial F}{\partial \Theta} = \frac{8mI(\theta-\Theta)}{H_k^2}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial H_k} = \frac{8mI(\theta-\Theta)^2}{H_k^3}(2^{1/R}-1)\left(1+4(2^{1/R}-1)u^2\right)^{-1-R}$$ + + $$\frac{\partial F}{\partial m} = \left(1+4(2^{1/R}-1)u^2\right)^{-R}\left(\frac{4\cdot 2^{1/R}(\theta-\Theta)^2\ln 2}{m\left(H_k^2+4(2^{1/R}-1)(\theta-\Theta)^2\right)} - \ln\!\left(1+4(2^{1/R}-1)u^2\right)\right)$$ + +--- + +## 三次雲形線（spline）之推導 {#cubic-spline} + +PDIndexer 使用三次雲形線（spline）曲線來繪製背景。真正的背景形狀無法精確求解，但軟體會自動偵測非峰區域，並以雲形線連接這些偵測點以形成背景曲線。雲形線能均勻地逼近資料（包含其導數在內），且資料點越密集，逼近效果越好。 + +給定 \( n \) 個點 \( (X_1,Y_1), (X_2,Y_2), \dots, (X_{n-1},Y_{n-1}), (X_n,Y_n) \)，我們要求一條在每個區間皆為三次函數、且在各點平滑連接（使數值、斜率、曲率皆相符）的曲線（兩端區間 \( \{-\infty, X_1\} \) 與 \( \{X_n, \infty\} \) 視為線性）。 + +設區間 \( \{X_{m-1}, X_m\} \) 上的函數為 + +$$F_m = a_m X^3 + b_m X^2 + c_m X + d_m.$$ + +**內部點（\( 2 \le m \le n-1 \)）。** 數值、一階導數、二階導數的連續性給出 + +$$F_m(X_m) = a_m X_m^3 + b_m X_m^2 + c_m X_m + d_m = Y_m$$ + +$$F_{m+1}(X_m) = a_{m+1} X_m^3 + b_{m+1} X_m^2 + c_{m+1} X_m + d_{m+1} = Y_m$$ + +$$F_m'(X_m) = 3a_m X_m^2 + 2b_m X_m + c_m = F_{m+1}'(X_m) = 3a_{m+1} X_m^2 + 2b_{m+1} X_m + c_{m+1}$$ + +$$F_m''(X_m) = 6a_m X_m + 2b_m = F_{m+1}''(X_m) = 6a_{m+1} X_m + 2b_{m+1}$$ + +—— 即 **\( 4n-8 \) 個條件**。 + +**起點（\( m=1 \)，左端區間為線性）：** + +$$F_1(X_1) = c_1 X_1 + d_1 = Y_1$$ + +$$F_2(X_1) = a_2 X_1^3 + b_2 X_1^2 + c_2 X_1 + d_2 = Y_1$$ + +$$F_1'(X_1) = c_1 = F_2'(X_1) = 3a_2 X_1^2 + 2b_2 X_1 + c_2$$ + +$$F_1''(X_1) = F_2''(X_1) = 6a_2 X_1 + 2b_2 = 0$$ + +—— **4 個條件**。**終點（\( m=n \)）** 同樣給出 + +$$F_n(X_n) = a_n X_n^3 + b_n X_n^2 + c_n X_n + d_n = Y_n$$ + +$$F_{n+1}(X_n) = c_{n+1} X_n + d_{n+1} = Y_n$$ + +$$F_n'(X_n) = 3a_n X_n^2 + 2b_n X_n + c_n = F_{n+1}'(X_n) = c_{n+1}$$ + +$$F_n''(X_n) = 6a_n X_n + 2b_n = F_{n+1}''(X_n) = 0$$ + +—— 另外 **4 個條件**。 + +總計 \( 4n \) 個條件用以求出 \( 4n \) 個未知數，問題因而化為一組聯立方程式。將其寫成矩陣形式並求反矩陣即可輕易求解。 + +--- + +## 相關頁面 + +- [6. 繞射峰擬合](../6-fitting-diffraction-peaks.md) — 實際操作方式 +- [狀態方程](../5-equation-of-states.md) — Birch–Murnaghan 式、Mie–Grüneisen 式等 EOS 理論 diff --git a/docs/src/zh-Hant/appendix/file-formats.md b/docs/src/zh-Hant/appendix/file-formats.md new file mode 100644 index 0000000..a2b966a --- /dev/null +++ b/docs/src/zh-Hant/appendix/file-formats.md @@ -0,0 +1,110 @@ + +# 檔案格式 + +PDIndexer 讀寫的檔案大致可分為三類：**圖譜資料**、**晶體清單／晶體結構**，以及**繪圖輸出**。這些輸入輸出操作都可從[主視窗](../1-main-window.md)的**檔案 (File)** 選單存取。 + +本頁以表格整理支援的副檔名、輸入輸出方向及補充說明。 + +--- + +## 圖譜資料 + +### 讀取（Read profile(s)） + +**檔案 → 讀取輪廓檔 (Read profile(s))** 可一次載入多個檔案。除了本軟體自有格式的 `pdi` / `pdi2` 之外，也支援多種角度－強度（或能量－強度）文字／二進位格式，例如 WinPIP 輸出的 `csv`、Fit2D 輸出的 `chi`，以及 Rigaku 的 `ras`。即使是下表未列出的格式，只要是一般的角度－強度文字檔，通常也能透過通用解析回退方式讀取。 + +| 副檔名 | 來源／格式 | 補充說明 | +| --- | --- | --- | +| `pdi` / `pdi2` | PDIndexer 原生格式 | 將圖譜與其附屬資訊（波源、波長、曝光時間等）一併保留。`pdi2` 為目前版本。讀取這類檔案時不會顯示資料轉換對話方塊。 | +| `csv` | WinPIP 輸出（逗號分隔：`angle,intensity`） | 透過資料轉換對話方塊匯入，於其中指定橫軸的意義、波源與波長。 | +| `tsv` | 定位點分隔（`angle` `[TAB]` `intensity`） | 以通用文字格式匯入。 | +| `chi` | Fit2D 輸出 | 略過開頭的標頭列，並將四欄資料中的第 2、4 欄取為角度與強度。 | +| `ras` | Rigaku 格式 | 同時包含儀器資訊的文字格式。 | +| `nxs` | NeXus / HDF5（SSD，多重檢測器） | 可能包含多個通道（直方圖），各通道會分別進行能量校正後匯入。 | +| `npd` | EDX 圖譜（SSD） | 從標頭讀取 `EGC0/1/2`、`2Theta`、`Live time` 等，並將通道編號轉換為能量。 | +| `xbm` | EDX 二進位格式（例如 SP-8 BL04B2） | 樣品名稱、量測條件、EGC 校正係數等中繼資料會以註解方式匯入。 | +| `rpt` | Genie 格式（SSD） | 從標頭讀取出射角、曝光時間與 EGC。 | +| `xy` | pyFAI 校正後的雙欄文字 | 從標頭讀取波長，並匯入角度與強度。 | +| `gsa` | GSAS 資料（`BANK` 區塊） | 匯入角度、強度、誤差三欄。 | +| 其他 | 通用角度－強度文字 | 自動偵測逗號／空白／定位點分隔符（透過資料轉換對話方塊）。 | + +!!! note "一次讀取多個檔案" + 選取並讀取多個檔案時，於第一個檔案確認資料轉換設定後，會顯示訊息詢問是否對其餘檔案套用相同設定。選擇**是 (Yes)** 即可不顯示對話方塊而一次處理其餘檔案，加快讀取速度。 + +### 資料轉換對話方塊（Data Converter） + +讀取 `pdi` / `pdi2` 以外的檔案（`csv`、`chi`、`ras`、`nxs`、`npd`、`xbm`、`rpt`、`xy`、`gsa`，以及通用文字）時，會開啟**資料轉換 (Data Converter)** 對話方塊。在此將匯入的數值欄位正確對應到 PDIndexer 內部使用的物理量。 + +![資料轉換對話方塊](../../assets/cap-zh-Hant-auto/FormDataConverter.png) + +該對話方塊提供以下設定項目。 + +| 設定項目 | 說明 | +| --- | --- | +| 橫軸 (Horizontal Axis) | 指定匯入第一欄所代表的物理量（2θ、能量、d 值、波數、TOF 等）與單位。 | +| 波源／波長 | X 射線／中子／電子線的種類，以及特性 X 射線譜線（Kα 等）或波長。這將決定換算為 d 值與 2θ 的方式。 | +| 曝光時間 (Exposure time (per step)) | 每一步驟的曝光時間（秒）。用於 CPS 顯示與強度歸一化。 | +| SSD 資料設定 (For SSD data) | 對於 `rpt` / `npd` / `xbm` / `nxs` 等 SSD（EDX）資料，設定將通道編號 \(n\) 轉換為能量 \(E\) 的係數 \(a_0, a_1, a_2\)。當有多個檢測器時，可分別啟用／停用並個別設定其係數。 | +| 低能量截止 (Low energy cutoff) | 勾選後，會在匯入時排除低於指定能量的資料點。 | + +對於 SSD 資料，通道編號 \(n\) 會透過以下二次校正式轉換為能量 \(E\)（單位 eV）： + +$$ +E = a_0 + a_1\,n + a_2\,n^2 +$$ + +讀取通用文字（「其他」格式）時，對話方塊會以文字方塊顯示實際檔案內容，讓您在確認資料的同時設定橫軸、波源等項目。分隔符（逗號／空白／定位點）與開頭需略過的標頭列數皆會自動偵測。 + +!!! tip "監視剪貼簿／資料夾" + 啟用**選項 (Option) → 監視剪貼簿 (Watch Clipboard)** 後，PDIndexer 可自動匯入從 IPAnalyzer 等其他應用程式複製的圖譜。啟用**監視檔案 (Watch File)** 後，會自動讀取指定資料夾中新建立的 `pdi` 檔案。 + +### 儲存與匯出 + +**檔案 → 儲存輪廓檔 (Save profile(s))** 會將所有已載入的圖譜以 PDIndexer 原生的 `pdi2` 格式儲存。 + +**檔案 → 匯出選取的輪廓 (Export the selected profile(s))** 可將選取中的圖譜以下列格式之一寫出。 + +| 副檔名／格式 | 方向 | 補充說明 | +| --- | --- | --- | +| `pdi2` | 輸出 | PDIndexer 原生格式。一次儲存所有圖譜。 | +| `csv` | 輸出 | 逗號分隔（角度、強度）。 | +| `tsv` | 輸出 | 定位點分隔（角度與強度以定位點分隔）。 | +| `gsa` (GSAS) | 輸出 | 供 Rietveld 精修使用的 GSAS 格式。可在下方的匯出畫面中檢視內容。 | + +#### 以 GSAS 格式匯出 + +選擇 GSAS 格式時，會顯示匯出畫面以供檢視即將寫出的內容。第 1 行為圖譜名稱，第 2 行為 `BANK 1 … CONST … FXYE` 標頭，其後各行則保存角度、強度、誤差三欄資料。若圖譜本身具有誤差資料，會採用該資料作為誤差；若無，則採用 \(\sqrt{\text{intensity}}\)。 + +![GSAS 匯出畫面](../../assets/cap-zh-Hant-auto/FormExportGSAS.png) + +!!! note "角度縮放" + 對於一般的角度色散資料，角度值會乘以 100 後寫出（GSAS 的 `CONST` 慣例）。中子 TOF 資料則不進行縮放，直接寫出原始數值。 + +--- + +## 晶體清單與晶體結構 + +晶體清單以 XML 格式（副檔名 `xml`）儲存與讀取。個別的晶體結構可從 CIF / AMC 匯入。詳情請參閱[晶體參數](../3-crystal-parameter.md)。 + +| 操作（檔案選單） | 副檔名 | 方向 | 補充說明 | +| --- | --- | --- | --- | +| 載入晶體（做為新清單） | `xml` | 輸入 | 讀取晶體清單並取代目前的清單（目前的清單會被捨棄）。 | +| 載入晶體（並加入目前清單） | `xml` | 輸入 | 讀取晶體清單並附加至目前清單的末尾。 | +| 儲存晶體 | `xml` | 輸出 | 將目前的晶體清單儲存至檔案。 | +| 匯入 CIF、AMC... | `cif` / `amc` | 輸入 | 將 CIF 格式或 AMC（AMCSD）格式的結構資料加入目前的晶體清單。 | +| 將選取的晶體匯出為 CIF | `cif` | 輸出 | 將選取中的晶體儲存為 CIF 格式的結構資料檔案。 | +| 將晶體還原為初始狀態 | — | — | 將晶體清單還原為安裝後的預設狀態。 | + +--- + +## 繪圖（圖譜檢視）輸出 + +主視窗目前顯示的圖譜，可作為影像複製到剪貼簿，或以向量中繼檔格式儲存。 + +| 操作（檔案選單） | 格式 | 方向 | 補充說明 | +| --- | --- | --- | --- | +| 複製到剪貼簿（以點陣圖資料） | 點陣圖 | 剪貼簿 | 將檢視內容以點陣圖影像複製到剪貼簿。 | +| 複製到剪貼簿（以中繼檔資料） | 中繼檔（向量） | 剪貼簿 | 將檢視內容以向量格式複製到剪貼簿。 | +| 另存為中繼檔 | `emf` (EMF) | 輸出 | 以 EMF（Enhanced Metafile）格式儲存。由於保留了向量與字型資訊，儲存後的 `emf` 可讀入 PowerPoint 與 Word。 | + +此外，也可透過**版面設定 (Page Setup)**、**預覽列印 (Print Preview)** 與**列印 (Print)**，直接列印目前的角度與強度範圍。 diff --git a/docs/src/zh-Hant/appendix/runtime-and-installation.md b/docs/src/zh-Hant/appendix/runtime-and-installation.md new file mode 100644 index 0000000..802a28e --- /dev/null +++ b/docs/src/zh-Hant/appendix/runtime-and-installation.md @@ -0,0 +1,72 @@ + +# 執行環境與安裝 + +本頁說明如何安裝 PDIndexer，以及能舒適操作所建議的環境。 + +## 安裝 + +請從 GitHub 的發行頁面下載最新版本。 + +- 下載處: + +建議使用的方法是 MSI 安裝程式。下載 `PDIndexer-setup.msi`（x64）後雙擊即可開始安裝。若是 Windows on Arm（例如 Snapdragon PC）則請改為下載 `PDIndexer-setup_arm64.msi`。 + +若在受管理的 Windows PC 上 MSI 的執行被限制，可改用免安裝的 ZIP 版本作為替代方案。下載 portable ZIP（x64 為 `PDIndexer-v..zip`，Arm 為 `PDIndexer-v._arm64.zip`），將整個資料夾解壓縮到使用者可寫入的位置，再從解壓縮後的資料夾中執行 `PDIndexer.exe`。請勿直接在 ZIP 檢視器內執行 `PDIndexer.exe`。 + +!!! note "關於 Windows 保護警告" + 執行剛下載、未經簽章的研究用軟體時，Windows 可能會顯示「Windows 已保護您的電腦」的 SmartScreen 保護警告。此時請點選 **其他資訊**，再選擇 **仍要執行** 即可繼續。 + +!!! note "關於免安裝 ZIP 版本" + ZIP 版本是為了在難以執行 MSI、取得管理員核准、或另行安裝 .NET Desktop Runtime 的環境下使用的替代方案。它並非完全獨立於系統之外的設定資料夾：PDIndexer 仍會將使用者設定與複製的預設資料儲存於目前使用者的 AppData 資料夾中，並可能將每個使用者的選項儲存於 `HKEY_CURRENT_USER\Software\Crystallography\PDIndexer`。 + +## 必要的執行環境 + +從 MSI 安裝程式安裝 PDIndexer 時，需要以下執行環境。 + +| 項目 | 需求 | +| --- | --- | +| OS | Windows（64 位元版，x64 或 Arm64） | +| 執行環境 | `.NET Desktop Runtime 10.0`（是 **Desktop Runtime**，而非單純的 **.NET Runtime**；在 Windows on Arm 上則為 **Arm64** 版本） | + +!!! warning "請選擇 Desktop Runtime" + 下載頁面提供兩種產品：「.NET Runtime」與「.NET Desktop Runtime」。由於 PDIndexer 是 WinForms 應用程式，請務必安裝 **.NET Desktop Runtime**。僅安裝「.NET Runtime」將無法啟動程式。 + +- 下載執行環境: + +免安裝 ZIP 版本對於對應的架構（x64 或 Arm64）為自我完備（self-contained）套件，不需要另外安裝 .NET Desktop Runtime。 + +!!! note "關於舊文件所載版本" + 舊版手冊（docx）中記載為「.NET Desktop Runtime 6.0 以上」，但目前的 PDIndexer 需要 **.NET 10.0**。請依照最新版本的需求為準。 + +## 建議環境 + +PDIndexer 的部分功能需要相當可觀的運算資源。為提升速度，程式已盡可能採用多執行緒處理。若要舒適地使用，建議使用具備以下高效能規格的電腦。 + +| 項目 | 建議 | +| --- | --- | +| OS | Windows 11（Windows 10 以上的 64 位元版亦可運作） | +| 記憶體 | 16 GB 以上 | +| CPU | 8 核心以上（對多執行緒運算有效） | + +!!! tip "多執行緒的好處" + 使用晶體結構進行的繞射圖譜計算、連續分析等作業，CPU 核心數愈多，執行速度愈快。CPU 核心數愈多，等待運算完成的時間就愈短。 + +## 更新（確認新版本） + +從主視窗的 **說明** 選單，PDIndexer 可讓您更新至最新版本，並檢視作者資訊。 + +| 選單 | 功能 | +| --- | --- | +| **說明** ▸ **程式更新** | 確認是否已發布較新版本，並更新程式。 | +| **說明** ▸ **關於** | 顯示版本與作者資訊。 | + +選擇 **說明** ▸ **關於** 後，會開啟如下方的視窗，您可以在其中確認目前的版本號碼與作者資訊。 + +![PDIndexer 版本資訊視窗](../../assets/cap-zh-Hant-auto/FormAboutMe.png) + +!!! tip "定期更新" + 錯誤修正與新功能會持續新增。請不時執行 **說明** ▸ **程式更新**，以保持 PDIndexer 為最新版本。 + +## 授權 + +PDIndexer 依 **MIT 授權條款** 發布。只要在再散布時附上著作權標示與授權條款文字，即可自由使用、修改、散布及商業利用。本軟體以不提供任何保證的形式提供。 diff --git a/docs/src/zh-Hant/appendix/troubleshooting.md b/docs/src/zh-Hant/appendix/troubleshooting.md new file mode 100644 index 0000000..6d0e19c --- /dev/null +++ b/docs/src/zh-Hant/appendix/troubleshooting.md @@ -0,0 +1,62 @@ + +# 疑難排解 + +若您在使用 PDIndexer 時遇到問題，請先確認以下項目。多數問題可透過安裝執行階段或檢查設定來解決。 + +## 應用程式無法啟動 + +PDIndexer 需要 **.NET Desktop Runtime 10.0**。若未安裝執行階段，啟動時可能出現錯誤訊息，或程式可能不做任何動作就結束。 + +!!! warning "解決方法" + 請依照 [執行環境與安裝](runtime-and-installation.md) 的步驟，安裝最新的 **.NET Desktop Runtime 10.0**（x64），然後重新啟動 PDIndexer。 + +## UI 語言無法切換 + +您可以從選單的 **選項** ▸ **語言** 中選擇 **英文 (需重新啟動)** 或 **日文 (需重新啟動)** 來變更 UI 語言。不過，語言變更僅會在 **重新啟動後** 生效。 + +!!! note + 選擇語言後畫面未立即改變是正常現象。請關閉 PDIndexer 後重新啟動。 + +## 重設損壞的設定 + +視窗位置、色彩設定及各種選項會儲存在登錄檔中。若設定損壞導致程式運作異常，您可以清除登錄檔以還原至初始狀態。 + +1. 在選單中勾選 **選項** ▸ **清除登錄檔 (勾選後重新啟動)**。 +2. 關閉 PDIndexer。結束時會清除所有已儲存的設定。 +3. 再次啟動 PDIndexer，程式將以初始（預設）狀態啟動。 + +!!! warning + 此操作會清除所有已儲存的設定，包括視窗配置與選項。在重新啟動並完成設定重設之前，此操作無法復原。 + +## 無法從 IPAnalyzer / CSManager 剪貼簿匯入 + +在 [IPAnalyzer](https://github.com/seto77/IPAnalyzer) 和 [CSManager](https://github.com/seto77/CSManager) 等姊妹應用程式中複製的圖譜與晶體，可透過剪貼簿自動匯入 PDIndexer。若未能匯入任何內容，可能是剪貼簿監視功能已停用。 + +- 請確認選單中的 **選項** ▸ **監視剪貼簿** 已勾選啟用。 +- 啟用後，從其他應用程式複製的圖譜／晶體會自動讀取。 + +!!! tip + 若您想自動讀取特定資料夾中新建立的 `.pdi` 檔案，請使用 **選項** ▸ **監視檔案**。 + +## 強度比未被計算 + +要計算理論繞射強度，晶體結構必須包含 **原子位置（原子座標）**。若未輸入原子位置，峰位置（\(d\) 值）仍可計算，但不會計算強度比。 + +!!! note "解決方法" + 在 [晶體參數](../3-crystal-parameter.md) 中，輸入每個原子的元素、座標與佔有率。輸入原子位置後，即可從結構因子計算出強度比。 + +## 擬合結果的晶格常數顯示為 NA（無法計算） + +以峰擬合精修晶格常數時，若獨立反射數量不足，可能導致晶格常數無法確定，結果會顯示為 NA（無法計算）。 + +- 依晶系不同，您必須提供足夠的反射，以確定獨立晶格常數的數量（例如：立方晶系僅需 \(a\)，但三斜晶系則需要 \(a, b, c, \alpha, \beta, \gamma\) 六個值）。 +- 若反射線性相依（偏向同一方向），則某些晶格常數將無法確定。請納入不同方位的反射。 + +!!! note "解決方法" + 請參閱 [繞射峰擬合](../6-fitting-diffraction-peaks.md)，並確認擬合中包含足夠數量的獨立反射。 + +## 仍未解決 + +若上述步驟無法解決您的問題，或您發現可重現的錯誤、想提出功能需求，請至 GitHub 的 Issue 追蹤系統回報。若可能，請附上重現步驟、您使用的檔案，以及螢幕截圖。 + +- Issue 追蹤系統： diff --git a/docs/src/zh-Hant/index.md b/docs/src/zh-Hant/index.md new file mode 100644 index 0000000..1418710 --- /dev/null +++ b/docs/src/zh-Hant/index.md @@ -0,0 +1,56 @@ + + +# PDIndexer 使用手冊 + +**PDIndexer** 是一款免費、採用 MIT 授權的 Windows 應用程式，用於分析一維粉末繞射圖譜（實驗室／同步輻射 X 射線、中子 TOF）。它能顯示測量圖譜、疊加根據晶體結構計算出的繞射線、處理並校正圖譜、以最小二乘法擬合峰以精修晶格常數，並根據標準物質的狀態方程估算壓力。 + +![PDIndexer 主視窗](../assets/cap-zh-Hant-auto/FormMain.png) + +## 依目標查詢 + +| 目標 | 從這裡開始 | 後續主要步驟 | +|------|------------|-----------------| +| 讀取並顯示測量圖譜 | [2. 繞射圖譜](2-pattern-profiles.md) | [1. 主視窗](1-main-window.md)、[檔案格式](appendix/file-formats.md) | +| 疊加已知晶體以鑑定相 | [3. 晶體參數](3-crystal-parameter.md) | [2. 繞射圖譜](2-pattern-profiles.md) | +| 處理／校正圖譜 | [4. 圖譜參數](4-profile-parameter.md) | [3. 晶體參數](3-crystal-parameter.md) | +| 擬合峰並精修晶格常數 | [6. 繞射峰擬合](6-fitting-diffraction-peaks.md) | [3. 晶體參數](3-crystal-parameter.md) | +| 根據標準物質估算壓力 | [5. 狀態方程](5-equation-of-states.md) | [6. 繞射峰擬合](6-fitting-diffraction-peaks.md) | +| 批次處理一系列圖譜 | [7. 連續分析](7-sequential-analysis.md) | [8. 巨集](8-macro.md) | +| 以腳本自動化作業 | [8. 巨集](8-macro.md) | [7. 連續分析](7-sequential-analysis.md) | + +## 目錄 + +- [0. 概觀](0-overview.md) — PDIndexer 能做什麼，以及主要功能 +- [1. 主視窗](1-main-window.md) — 版面配置、選單、工具列、圖譜／晶體清單 +- [2. 繞射圖譜](2-pattern-profiles.md) — 圖譜資料、支援格式、讀取方式 +- [3. 晶體參數](3-crystal-parameter.md) — 繞射線顯示、晶體資訊、資料庫 +- [4. 圖譜參數](4-profile-parameter.md) — 圖譜處理、座標軸設定、運算子 +- [5. 狀態方程](5-equation-of-states.md) — 依標準物質狀態方程估算壓力 +- [6. 繞射峰擬合](6-fitting-diffraction-peaks.md) — 峰擬合與晶格常數精修 +- [7. 連續分析](7-sequential-analysis.md) — 對一系列圖譜進行批次分析 +- [8. 巨集](8-macro.md) — IronPython 腳本與函式參考 + +### 附錄 + +- [執行環境與安裝](appendix/runtime-and-installation.md) +- [檔案格式](appendix/file-formats.md) +- [疑難排解](appendix/troubleshooting.md) + +## 快速上手 + +1. 從 [Releases](https://github.com/seto77/PDIndexer/releases/latest) 下載並安裝，然後啟動 *PDIndexer*。 +2. 開啟測量圖譜（拖放檔案，或貼上從 [IPAnalyzer](https://github.com/seto77/IPAnalyzer) 複製的圖譜）。 +3. 從內建資料庫新增已知晶體（或匯入 CIF/AMC 檔案），以疊加其繞射線。 +4. 擬合峰以精修晶格常數，或根據標準物質的狀態方程估算壓力。 + +## 系統需求 + +| 項目 | 需求 | +|------|-------------| +| 作業系統 | 需搭配 [.NET Desktop Runtime 10.0](https://dotnet.microsoft.com/download/dotnet/10.0)（**非** .NET Runtime）的 Windows | +| 建議規格 | 64 位元 Windows 10/11、16 GB 以上記憶體、8 核心以上 CPU | + +詳情請參閱[執行環境與安裝](appendix/runtime-and-installation.md)。 + +!!! note + 原始碼、發行版本與問題回報皆位於 [GitHub](https://github.com/seto77/PDIndexer)。PDIndexer 依 [MIT 授權](https://github.com/seto77/PDIndexer/blob/master/LICENSE.md) 發布。 diff --git a/tools/__pycache__/snap_neutral_font_tiers.cpython-310.pyc b/tools/__pycache__/snap_neutral_font_tiers.cpython-310.pyc new file mode 100644 index 0000000..b9ad245 Binary files /dev/null and b/tools/__pycache__/snap_neutral_font_tiers.cpython-310.pyc differ diff --git a/tools/check_md_translation.py b/tools/check_md_translation.py new file mode 100644 index 0000000..f5d1a61 --- /dev/null +++ b/tools/check_md_translation.py @@ -0,0 +1,227 @@ +#!/usr/bin/env python3 +# 260627Cl 追加: Pages マニュアル多言語化 (Phase 4) の翻訳検証ハーネス。ReciPro 版 (tools/check_md_translation.py) を移植。 +# 英語の原文 (docs/src/en/.md) と訳文 (docs/src//.md) を突き合わせ、 +# 「prose だけ訳し、コード・数式・リンク・画像パス・アンカー・frontmatter は凍結」が守れているかを機械チェックする。 +# 方針の正本は .project-guidance/PDIndexer_Pages編集方針.md と ReciPro 側 ReciPro_Pages多言語化計画.md §4.2。 +# +# mkdocs build --strict はアンカー切れ (既定 info) を捕まえないため、このスクリプトが一次防衛線。 +# 使い方: +# python tools/check_md_translation.py --lang de # de 全訳ページを en と照合 +# python tools/check_md_translation.py --lang de --page index.md # 1 ページだけ +# python tools/check_md_translation.py --src docs/src/en/index.md --dst docs/src/de/index.md +# いずれかのゲートで不一致があれば非ゼロ終了 (CI 化可能)。 +import argparse +import re +import sys +from collections import Counter +from pathlib import Path + +# Windows コンソール (cp932) でも日本語の診断文を化けさせない +try: + sys.stdout.reconfigure(encoding="utf-8") + sys.stderr.reconfigure(encoding="utf-8") +except Exception: + pass + +REPO = Path(__file__).resolve().parent.parent +SRC_ROOT = REPO / "docs" / "src" + +# --- 凍結要素の抽出関数群 ----------------------------------------------------- +# いずれも「順序を問わない集合」または「個数」で比較する。訳すと順序は変わり得るが、 +# コード片・数式・リンク先・画像パスの「集合」と「総数」は不変であるべき、という考え。 + +FENCE_RE = re.compile(r"^(\s*)(```|~~~)", re.MULTILINE) # コードフェンス開始/終了行 (個数用) +FENCE_BLOCK_RE = re.compile(r"```.*?```|~~~.*?~~~", re.DOTALL) # フェンスブロック全体 (除去用) +INLINE_CODE_RE = re.compile(r"`[^`\n]+`") # インラインコード `...` +# 数式 (arithmatex generic 前提): $$...$$ ブロック / $...$ inline / \[...\] / \(...\)。 +# 個数だけでなく「中身」を凍結対象として multiset 比較する (訳で文を組み替えても LaTeX は不変であるべき)。 +MATH_BLOCK_RE = re.compile(r"\$\$(.+?)\$\$", re.DOTALL) +MATH_BRACKET_RE = re.compile(r"\\\[(.+?)\\\]", re.DOTALL) +MATH_INLINE_DOLLAR_RE = re.compile(r"(? +AUTOLINK_RE = re.compile(r"<((?:https?|mailto):[^>\s]+)>") +# 明示アンカー {#id ...} / {: #id } / { #id } (attr_list は空白・コロンを許容) +ANCHOR_RE = re.compile(r"\{:?\s*#([A-Za-z0-9_\-:.]+)") +# 見出し行 (構造の本数) +HEADING_RE = re.compile(r"^#{1,6}\s", re.MULTILINE) +# cap--auto/manual のカルチャトークン (画像 retarget の健全性確認用) +CAP_RE = re.compile(r"cap-([a-zA-Z-]+)-(auto|manual)") + + +def split_frontmatter(text): + """先頭 YAML frontmatter (--- ... ---) を (keys_set, body) に分解。無ければ (set(), text)。""" + if text.startswith("---\n") or text.startswith("---\r\n"): + m = re.search(r"^---\r?\n(.*?)\r?\n---\r?\n", text, re.DOTALL) + if m: + keys = set(re.findall(r"^([A-Za-z0-9_\-]+)\s*:", m.group(1), re.MULTILINE)) + return keys, text[m.end():] + return set(), text + + +def normalize_cap(paths): + """画像パスの cap--auto を cap--auto に潰す。 + 言語間で cap dir は意図的に変わる (cap-en-auto→cap-de-auto) ので、retarget 後も + '構造は同じ' を判定できるようにするための正規化。""" + return {CAP_RE.sub(r"cap-X-\2", p) for p in paths} + + +def extract_math(body): + """数式を種類別に取り出し、中身 (空白正規化) の multiset を返す。順に $$..$$ → \\[..\\] → $..$ → \\(..\\)。 + 先に抽出したものは本文から除去し、後段が境界を二重に拾わないようにする。""" + def norm(s): + return re.sub(r"\s+", " ", s.strip()) + blocks = [norm(x) for x in MATH_BLOCK_RE.findall(body)] + body = MATH_BLOCK_RE.sub(" ", body) + brackets = [norm(x) for x in MATH_BRACKET_RE.findall(body)] + body = MATH_BRACKET_RE.sub(" ", body) + inlines = [norm(x) for x in MATH_INLINE_DOLLAR_RE.findall(body)] + body = MATH_INLINE_DOLLAR_RE.sub(" ", body) + parens = [norm(x) for x in MATH_INLINE_PAREN_RE.findall(body)] + return Counter(blocks + brackets + inlines + parens) + + +def analyze(text): + keys, body = split_frontmatter(text) + # 数式・リンク・画像はコード (フェンス/インライン) の外側だけを見る。 + # コード内の $ や [..](..) を数式・リンクと誤認しないため (例: マクロ頁の `$` プレースホルダ)。 + nocode = INLINE_CODE_RE.sub(" ", FENCE_BLOCK_RE.sub(" ", body)) + return { + "frontmatter_keys": keys, + "fence_count": len(FENCE_RE.findall(body)), + # 260627Cl (codex 助言): コードフェンス本文の「中身」も multiset 比較する。個数だけだと + # コメント/API名/列挙子の改竄 (CellA→CellB 等、特に 8-macro.md) を見逃すため。 + "fence_bodies": Counter(FENCE_BLOCK_RE.findall(body)), + "inline_code_count": len(INLINE_CODE_RE.findall(body)), + "math": extract_math(nocode), + "images": [m for m in IMAGE_RE.findall(nocode)], + "links": set(LINK_RE.findall(nocode)), + "autolinks": set(AUTOLINK_RE.findall(body)), + "anchors": set(ANCHOR_RE.findall(body)), + # 260627Cl (codex 助言): 同一ページ内 #link (cross-page でない [..](#id)) は明示 {#id} に解決すべき。 + "inpage_links": set(re.findall(r"\]\(#([A-Za-z0-9_\-:.]+)\)", nocode)), + "heading_count": len(HEADING_RE.findall(body)), + "cap_cultures": {c for c, _ in CAP_RE.findall(body)}, + } + + +def check_pair(src_path, dst_path, lang): + src = src_path.read_text(encoding="utf-8") + dst = dst_path.read_text(encoding="utf-8") + a, b = analyze(src), analyze(dst) + fails = [] + + def eq(name, label): + if a[name] != b[name]: + fails.append(f"{label}: en={a[name]!r} != {lang}={b[name]!r}") + + eq("frontmatter_keys", "frontmatter キー") + eq("fence_count", "コードフェンス数") + eq("heading_count", "見出し本数") + eq("anchors", "明示アンカー {#...} 集合") + + # 260627Cl (codex 助言): コードフェンス本文の内容一致 (コメント含め凍結)。8-macro.md の API/関数名改竄を捕まえる。 + if a["fence_bodies"] != b["fence_bodies"]: + only_en = a["fence_bodies"] - b["fence_bodies"] + only_x = b["fence_bodies"] - a["fence_bodies"] + if only_en: + fails.append(f"コードフェンス本文 (en のみ, {sum(only_en.values())} 件): 内容が訳文と不一致 (コードは凍結)") + if only_x: + fails.append(f"コードフェンス本文 ({lang} のみ, {sum(only_x.values())} 件): EN に無い内容 (コード改竄?)") + + # 数式: 中身 (LaTeX) の multiset 一致。訳で文が組み替わっても数式は凍結なので不変であるべき。 + if a["math"] != b["math"]: + only_en = a["math"] - b["math"] + only_x = b["math"] - a["math"] + if only_en: + fails.append(f"数式 (en のみ, {sum(only_en.values())} 件): {list(only_en)[:5]}") + if only_x: + fails.append(f"数式 ({lang} のみ, {sum(only_x.values())} 件): {list(only_x)[:5]}") + + # 画像パス: cap カルチャを正規化した集合 (+ 多重度) で比較 + if normalize_cap(set(a["images"])) != normalize_cap(set(b["images"])): + fails.append(f"画像パス集合 (cap 正規化後): en={sorted(normalize_cap(set(a['images'])))} != " + f"{lang}={sorted(normalize_cap(set(b['images'])))}") + if len(a["images"]) != len(b["images"]): + fails.append(f"画像参照の総数: en={len(a['images'])} != {lang}={len(b['images'])}") + + # 260627Cl (codex 助言): ページ内 #link は明示 {#anchor} に解決すべき (翻訳で見出し slug が変わり auto-slug 依存は壊れるため)。 + # en/訳の両方を自己整合チェック。未解決リンクはリンク先見出しに {#stable-anchor} を付けて修正する。 + for who, d in [("en", a), (lang, b)]: + unresolved = d["inpage_links"] - d["anchors"] + if unresolved: + fails.append(f"ページ内リンク未解決 ({who}): {sorted(unresolved)} に対応する明示 {{#...}} が見出しに無い") + + # リンク先・自動リンク: 完全一致 (訳してはいけない) + if a["links"] != b["links"]: + only_en = a["links"] - b["links"] + only_x = b["links"] - a["links"] + fails.append(f"リンク先集合: en のみ={sorted(only_en)} / {lang} のみ={sorted(only_x)}") + if a["autolinks"] != b["autolinks"]: + fails.append(f"自動リンク集合: en={sorted(a['autolinks'])} != {lang}={sorted(b['autolinks'])}") + + # cap カルチャの混入: 訳ページ側の cap トークンは lang か、原文と同じ共有 (en にしか無いなら漏れ) を確認 + # en が参照する cap カルチャ = {en} 等。訳側は {lang} へ retarget 済みか、原文に cap が無ければ {} であるべき。 + stray = b["cap_cultures"] - {lang} + if stray: + # en 原文が cap を一切持たない (= 共有 references のみ) ページで cap が湧くのは異常 + if not a["cap_cultures"]: + fails.append(f"cap- 混入: {lang} ページに {sorted(stray)} が出現 (原文は cap 不使用)") + else: + fails.append(f"cap- retarget 漏れ: {lang} に {sorted(stray)} 残存 (期待は cap-{lang}-*)") + + return fails + + +def main(): + ap = argparse.ArgumentParser() + ap.add_argument("--lang", help="対象言語ディレクトリ (例 de)") + ap.add_argument("--page", help="単一ページの slug (例 index.md / appendix/algorithms.md)") + ap.add_argument("--src", help="原文 md パス (個別指定)") + ap.add_argument("--dst", help="訳文 md パス (個別指定)") + args = ap.parse_args() + + pairs = [] + if args.src and args.dst: + pairs.append((Path(args.src), Path(args.dst))) + elif args.lang: + lang_root = SRC_ROOT / args.lang + if args.page: + pairs.append((SRC_ROOT / "en" / args.page, lang_root / args.page)) + else: + for dst in sorted(lang_root.rglob("*.md")): + rel = dst.relative_to(lang_root) + pairs.append((SRC_ROOT / "en" / rel, dst)) + else: + ap.error("--lang か --src/--dst を指定してください") + + lang = args.lang or "dst" + total_fail = 0 + checked = 0 + for src, dst in pairs: + if not dst.exists(): + continue + if not src.exists(): + print(f"[SKIP] 原文なし: {src}") + continue + checked += 1 + fails = check_pair(src, dst, lang) + rel = dst.relative_to(SRC_ROOT) if SRC_ROOT in dst.parents else dst + if fails: + total_fail += 1 + print(f"[FAIL] {rel}") + for f in fails: + print(f" - {f}") + else: + print(f"[ OK ] {rel}") + + print(f"\n{checked} ページ照合, {total_fail} ページ NG") + sys.exit(1 if total_fail else 0) + + +if __name__ == "__main__": + main() diff --git a/tools/check_resx_textonly.py b/tools/check_resx_textonly.py new file mode 100644 index 0000000..273c9c1 --- /dev/null +++ b/tools/check_resx_textonly.py @@ -0,0 +1,246 @@ +#!/usr/bin/env python3 +# 260618Cl (ReciPro tools より PDIndexer へ移植 260625Cl): 多言語化の "resx text-only" ガード。 +# +# 目的: 新言語 (de/fr/es/pt/it/ru/zh-Hans/zh-Hant/ko) の culture resx を「文字列だけ」に保つ。 +# VS デザイナは Localizable=true のとき Language を (Default) 以外で保存すると Size/Location/Font を +# culture resx へ焼き込む。これを退行とみなし検出/自動除去する。新言語は neutral レイアウトへフォールバック。 +# +# 判定は ALLOWLIST (文字列プロパティだけ残す)。--fix で違反 / を除去 (utf-8-bom + crlf 保証)。 +# 使い分け: CI=検出して exit 1 / pre-commit・手動=--fix で自動修復。 +# +# 使い方: +# python tools/check_resx_textonly.py # 既定言語を検査 (違反あれば exit 1) +# python tools/check_resx_textonly.py --lang de # 独語のみ +# python tools/check_resx_textonly.py --root # 走査ルート指定 (PDIndexer 自前フォームだけ見るなら PDIndexer\PDIndexer) +# python tools/check_resx_textonly.py --fix # 違反ブロック除去 + ja Font 正規化を書き戻す +# 終了コード: 0=違反なし or --fix成功 / 1=違反あり(検出モード) or 修復不能なエラー + +import argparse +import codecs +import glob +import os +import re +import sys +import xml.etree.ElementTree as ET + +try: + sys.stdout.reconfigure(encoding="utf-8") +except Exception: + pass + +_THIS = os.path.dirname(os.path.abspath(__file__)) +_REPO_ROOT = os.path.dirname(_THIS) +DEFAULT_ROOTS = [ + os.path.join(_REPO_ROOT, "PDIndexer"), # PDIndexer 自前フォーム + os.path.join(_REPO_ROOT, "Crystallography.Controls"), # 共有 lib (submodule)。通常は別リポで検証済 +] + +# 検査対象言語を中央 allow-list (Crystallography/.../SupportedCultures.cs) から自動導出。 +# 260625Cl: L10n→Localization リネーム後はフォルダ再編で Localization\ 配下にあるので両パスを試す。 +_SC_CANDIDATES = [ + os.path.join(_REPO_ROOT, "Crystallography", "Localization", "SupportedCultures.cs"), + os.path.join(_REPO_ROOT, "Crystallography", "SupportedCultures.cs"), +] +_FALLBACK_LANGS = ["ja", "de", "fr", "es", "pt", "it", "ru", "zh-Hans", "zh-Hant", "ko"] + + +def _load_supported_cultures(): + """SupportedCultures.cs の `new("xx", …)` から culture 名を抽出 (en 除外)。失敗時は _FALLBACK_LANGS。""" + for cs in _SC_CANDIDATES: + try: + text = open(cs, encoding="utf-8-sig").read() + names = [n for n in re.findall(r'new\(\s*"([^"]+)"', text) if n.lower() != "en"] + if names: + return names + except Exception: + continue + return _FALLBACK_LANGS + + +DEFAULT_NEW_LANGS = _load_supported_cultures() + +# ja.resx の Font 正規化 (ja だけ Font を text-only から例外的に残す → UiFont.Resolve(ja) 相当へ正規化)。 +sys.path.insert(0, _THIS) +from snap_neutral_font_tiers import tier_of, fmt_pt, UI_BODY_FAMILIES # noqa: E402 + +JA_FAMILY = "Yu Gothic UI" + +_FONT_VALUE_RE = re.compile(r"^\s*([^,]+?)\s*,\s*([0-9.]+)pt(.*)$", re.DOTALL) + + +def normalize_ja_font_value(value: str) -> str: + m = _FONT_VALUE_RE.match(value) + if not m: + return value + family, pt, rest = m.group(1).strip(), float(m.group(2)), m.group(3) + if family not in UI_BODY_FAMILIES: + return value + new_pt = tier_of(pt)[1] + return f"{JA_FAMILY}, {fmt_pt(new_pt)}pt{rest}" + + +_VALUE_BODY_RE = re.compile(r"(]*>)(.*?)()", re.DOTALL) + + +def normalize_ja_font_block(block: str) -> str: + return _VALUE_BODY_RE.sub( + lambda v: v.group(1) + normalize_ja_font_value(v.group(2)) + v.group(3), block, count=1 + ) + +# ── ALLOWLIST: culture resx に残してよい「ローカライズ対象の文字列」プロパティ ─────────────── +KEEP_EXACT = { + "Text", + "HeaderText", "FooterText", + "AccessibleName", "AccessibleDescription", +} +KEEP_SUFFIXED_RE = re.compile(r"^(?:Items|ToolTip|ToolTipText)\d*$") + + +def prop_of(name: str) -> str: + return name.rsplit(".", 1)[-1] if "." in name else name + + +def keep_data(name: str, ja_font: bool = False) -> bool: + if not name or name.startswith(">>"): + return False + p = prop_of(name) + if ja_font and p == "Font": + return True + return p in KEEP_EXACT or KEEP_SUFFIXED_RE.match(p) is not None + + +def scan_resx(path: str, ja_font: bool = False): + try: + root = ET.parse(path).getroot() + except ET.ParseError as e: + return [("", str(e), "error")] + bad = [] + for data in root.findall("data"): + name = data.get("name", "") + if not name: + continue + if not keep_data(name, ja_font): + bad.append((name, prop_of(name), "data")) + elif ja_font and prop_of(name) == "Font": + cur = (data.findtext("value") or "") + if cur != normalize_ja_font_value(cur): + bad.append((name, prop_of(name), "font-not-normalized")) + for meta in root.findall("metadata"): + name = meta.get("name", "") + if name: + bad.append((name, prop_of(name), "metadata")) + return bad + + +_BLOCK_RE = re.compile( + r"[ \t]*<(data|metadata)\b[^>]*(?:/>|>.*?)[ \t]*\r?\n", + re.DOTALL, +) +_NAME_RE = re.compile(r'\bname="([^"]*)"') + + +def fix_text(text: str, ja_font: bool = False): + removed = [] + normalized = [] + + def repl(m): + block = m.group(0) + nm = _NAME_RE.search(block) + name = nm.group(1) if nm else "" + tag = m.group(1) + if tag == "data" and keep_data(name, ja_font): + if ja_font and prop_of(name) == "Font": + new_block = normalize_ja_font_block(block) + if new_block != block: + normalized.append(name) + return new_block + return block + removed.append((name, prop_of(name))) + return "" + + new_text = _BLOCK_RE.sub(repl, text) + return new_text, removed, normalized + + +def fix_file(path: str, ja_font: bool = False): + raw = open(path, "rb").read() + text = raw.decode("utf-8-sig") + new_text, removed, normalized = fix_text(text, ja_font) + if not removed and not normalized and new_text == text: + return [], [], None + try: + ET.fromstring(new_text) + except ET.ParseError as e: + return removed, normalized, f"結果が不正 XML になるため書込中止: {e}" + new_text = new_text.replace("\r\n", "\n").replace("\n", "\r\n") + open(path, "wb").write(codecs.BOM_UTF8 + new_text.encode("utf-8")) + return removed, normalized, None + + +def main() -> int: + ap = argparse.ArgumentParser(description="新言語 culture resx を text-only に保つ (検出 / --fix 修復)。") + ap.add_argument("--lang", action="append", help="言語コード (複数可)。既定: " + ",".join(DEFAULT_NEW_LANGS)) + ap.add_argument("--root", action="append", help="走査ルート (複数可)。既定: PDIndexer + Crystallography.Controls") + ap.add_argument("--include-ja", action="store_true", help="ja も対象に含める") + ap.add_argument("--fix", action="store_true", help="違反ブロックを除去して書き戻す (utf-8-bom + crlf)") + args = ap.parse_args() + + langs = args.lang or list(DEFAULT_NEW_LANGS) + if args.include_ja and "ja" not in langs: + langs.append("ja") + roots = [r for r in (args.root or DEFAULT_ROOTS) if os.path.isdir(r)] + + pairs = {} + for root in roots: + for lang in langs: + for p in glob.glob(os.path.join(root, "**", f"*.{lang}.resx"), recursive=True): + pairs[os.path.normpath(p)] = (lang == "ja") + files = sorted(pairs) + + langs_disp = ",".join(langs) + + if args.fix: + total_removed = 0 + total_normalized = 0 + errors = 0 + for path in files: + removed, normalized, err = fix_file(path, pairs[path]) + rel = os.path.relpath(path) + if err: + print(f"ERROR {rel}: {err}") + errors += 1 + continue + if removed or normalized: + total_removed += len(removed) + total_normalized += len(normalized) + print(f"FIXED {rel} ({len(removed)} 項目除去, {len(normalized)} Font 正規化)") + for name, prop in removed: + print(f" removed: {name} (.{prop})") + for name in normalized: + print(f" normalized font: {name}") + print(f"\nfixed {len(files)} culture resx ({langs_disp}); " + f"{total_removed} 項目除去, {total_normalized} Font 正規化, {errors} エラー.") + return 1 if errors else 0 + + total_violations = 0 + for path in files: + bad = scan_resx(path, pairs[path]) + if bad: + total_violations += len(bad) + rel = os.path.relpath(path) + print(f"FAIL {rel}") + for name, prop, kind in bad: + label = "font-not-normalized" if kind == "font-not-normalized" else "non-text entry" + print(f" {label}: {name} (.{prop})") + + print(f"\nscanned {len(files)} culture resx ({langs_disp}); {total_violations} violation(s).") + if total_violations: + print("culture resx は文字列 (.Text/.ToolTip/.HeaderText/.Items 等) のみにすること " + "(レイアウトは neutral へフォールバック)。`--fix` で自動修復できる。") + return 1 + print("OK: culture resx は規約どおり (他言語=text-only / ja=text+正規化 Font)。") + return 0 + + +if __name__ == "__main__": + sys.exit(main()) diff --git a/tools/gen_de_resx.py b/tools/gen_de_resx.py new file mode 100644 index 0000000..4eae4f2 --- /dev/null +++ b/tools/gen_de_resx.py @@ -0,0 +1,113 @@ +#!/usr/bin/env python3 +# 260617Cl 追加 (ReciPro tools より PDIndexer へ移植 260625Cl): 多言語化 Phase 1/3 用 — +# neutral resx と {key: 訳文} JSON から text-only な culture resx を生成する。 +# 方針: 新言語 culture resx は text-only (Size/Location/Font を持たない=neutral フォールバック)。 +# .Text/.HeaderText 等の翻訳済み文字列だけを書き出し、utf-8-bom + crlf (.editorconfig) を保証する。 +# 検証: 出力後 tools/check_resx_textonly.py が PASS することを前提 (禁止プロパティを書かない)。 +# +# 使い方: python tools/gen_de_resx.py [--lang de] +# translations.json = { ".Text": "<訳>", ... } (neutral に存在する key のみ。値が空/None はスキップ) +# neutral.resx に無い key、または neutral 値と同一の訳は警告して書かない (取りこぼし/未翻訳の検出)。 +import sys, json, xml.etree.ElementTree as ET +from xml.sax.saxutils import escape + +# Windows コンソール (cp932) で警告に Å/Cyrillic 等の非 cp932 文字があると print が +# UnicodeEncodeError でクラッシュする。UTF-8 出力に固定する。 +try: + sys.stdout.reconfigure(encoding="utf-8") +except Exception: + pass + +HEADER = ''' + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + text/microsoft-resx + + + 2.0 + + + System.Resources.ResXResourceReader, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + + + System.Resources.ResXResourceWriter, System.Windows.Forms, Version=4.0.0.0, Culture=neutral, PublicKeyToken=b77a5c561934e089 + +''' + +def main(): + if len(sys.argv) < 4: + print("usage: gen_de_resx.py [--lang de]"); sys.exit(2) + neutral, jpath, out = sys.argv[1], sys.argv[2], sys.argv[3] + lang = "de" + if "--lang" in sys.argv: lang = sys.argv[sys.argv.index("--lang")+1] + nroot = ET.parse(neutral).getroot() + ndata = {d.get("name"): (d.find("value").text if d.find("value") is not None else "") for d in nroot.findall("data")} + trans = json.load(open(jpath, encoding="utf-8")) + body, written, warn = [], 0, [] + for k, v in trans.items(): + if v is None or v == "": + continue + if k not in ndata: + warn.append(f" WARN key not in neutral: {k}"); continue + if v == ndata[k]: + warn.append(f" WARN identical to neutral (untranslated?): {k} = {v!r}"); continue + body.append(f' \n {escape(v)}\n ') + written += 1 + comment = (f"260625Cl: 多言語化 Phase1/3 ({lang}) text-only リソース。" + f"レイアウト(Size/Location/Font)は neutral へフォールバック。" + f"結晶学/回折用語は IUCr Online Dictionary 準拠。") + text = HEADER.format(comment=comment) + "\n".join(body) + "\n\n" + text = text.replace("\r\n", "\n").replace("\n", "\r\n") + open(out, "wb").write(b"\xef\xbb\xbf" + text.encode("utf-8")) + print(f"wrote {written} entries -> {out}") + for w in warn: print(w) + +if __name__ == "__main__": + main() diff --git a/tools/i18n_apply.py b/tools/i18n_apply.py new file mode 100644 index 0000000..4dcd2bf --- /dev/null +++ b/tools/i18n_apply.py @@ -0,0 +1,81 @@ +#!/usr/bin/env python3 +# 260625Cl 追加: 翻訳 Workflow の結果 JSON から、各フォームの culture resx を生成する (gen_de_resx.py 経由)。 +# 多言語化 Phase 1 の取り込み。i18n_process_culture.py (ReciPro) と同じ思想。 +# +# 使い方: +# python tools/i18n_apply.py [--index ] +# = 翻訳 Workflow の各 verify agent が書いたユニット別 JSON のディレクトリ。 +# 各ファイル = {"unit","form","translations":{key:value}} (_ で始まるファイルは無視) +# <_index.json> = i18n_harvest.py が出力した forms->neutral path のインデックス + +import argparse, glob, json, os, subprocess, sys, xml.etree.ElementTree as ET + +try: + sys.stdout.reconfigure(encoding="utf-8") +except Exception: + pass + +_THIS = os.path.dirname(os.path.abspath(__file__)) +GEN = os.path.join(_THIS, "gen_de_resx.py") + + +def neutral_vals(path): + root = ET.parse(path).getroot() + return {d.get("name"): (d.find("value").text if d.find("value") is not None else "") for d in root.findall("data")} + + +def main(): + ap = argparse.ArgumentParser() + ap.add_argument("lang") + ap.add_argument("outdir") + ap.add_argument("--index", default=r"C:\tmp\pdi_i18n\harvest\_index.json") + args = ap.parse_args() + + index = json.load(open(args.index, encoding="utf-8")) + form2neutral = {f["form"]: f["neutral"] for f in index["forms"]} + + # ユニット別 JSON を読み、フォーム単位に translations をマージする。 + merged = {} + unit_files = [p for p in glob.glob(os.path.join(args.outdir, "*.json")) + if not os.path.basename(p).startswith("_")] + for p in sorted(unit_files): + try: + e = json.load(open(p, encoding="utf-8")) + except Exception as ex: + print(f" WARN unreadable unit file {os.path.basename(p)}: {ex}"); continue + form = e.get("form") or os.path.basename(p).split("__")[0] + merged.setdefault(form, {}).update(e.get("translations") or {}) + print(f"read {len(unit_files)} unit files -> {len(merged)} forms") + + tmp = os.path.join(os.environ.get("TEMP", "."), "pdi_i18n_apply") + os.makedirs(tmp, exist_ok=True) + total_forms = total_entries = 0 + for form, trans in merged.items(): + if form not in form2neutral: + print(f" WARN unknown form: {form}"); continue + neutral = form2neutral[form] + nv = neutral_vals(neutral) + fixed = {} + for k, v in trans.items(): + if v is None or v == "": + continue + en = nv.get(k, "") + # WinForms の && は literal "&" → en にあるのに訳に無ければ補修 + if "&&" in en and "&&" not in v: + v = v.replace("&", "&&") if "&" in v else v + fixed[k] = v + jp = os.path.join(tmp, f"{args.lang}_{form}.json") + json.dump(fixed, open(jp, "w", encoding="utf-8"), ensure_ascii=False) + out = neutral[:-len(".resx")] + f".{args.lang}.resx" + r = subprocess.run([sys.executable, GEN, neutral, jp, out, "--lang", args.lang], + capture_output=True, text=True, encoding="utf-8") + sys.stdout.write(f"[{form}] " + (r.stdout or "").strip() + "\n") + if r.returncode != 0: + sys.stdout.write(f" ERROR gen_de_resx: {(r.stderr or '').strip()}\n") + total_forms += 1 + total_entries += len(fixed) + print(f"=== {args.lang}: {total_forms} forms, {total_entries} entries written ===") + + +if __name__ == "__main__": + main() diff --git a/tools/i18n_apply_tooltips.py b/tools/i18n_apply_tooltips.py new file mode 100644 index 0000000..7be4954 --- /dev/null +++ b/tools/i18n_apply_tooltips.py @@ -0,0 +1,78 @@ +#!/usr/bin/env python3 +# 260625Cl 追加: Phase 2 F2 — ボタン状態を多言語化したことでツールチップ本文に残った literal 'Stop!' +# (訳ボタン "Stopp!"/"停止!" 等との不一致) を解消するため、リワードした 2 ツールチップの全言語訳を +# neutral + 各 culture resx の該当 へ書き戻す。formatting/encoding(UTF-8+BOM) と改行様式は保持し、 +# 対象 の のみ置換する。 +# +# 入力: C:\tmp\pdi_i18n\code\_Tooltips.json (id/en) +# C:\tmp\pdi_i18n\code_out\_Tooltips.json ({"translations":{id:{ja,de,...}}}) +# 使い方: python tools/i18n_apply_tooltips.py +import json, os, re, sys + +try: + sys.stdout.reconfigure(encoding="utf-8") +except Exception: + pass + +_THIS = os.path.dirname(os.path.abspath(__file__)) +APP = os.path.join(os.path.dirname(_THIS), "PDIndexer") +SRC = r"C:\tmp\pdi_i18n\code\_Tooltips.json" +TR = r"C:\tmp\pdi_i18n\code_out\_Tooltips.json" +LANGS = ["ja", "de", "fr", "es", "pt", "it", "ru", "zh-Hans", "zh-Hant", "ko"] + +# id → (Designer basename, resx data key) +MAP = { + "tipFind": ("FormCellFinder", "buttonFind.ToolTip"), + "tipStart": ("FormAtomicPositionFinder", "buttonStart.ToolTip"), +} + + +def xml_escape(s): + return s.replace("&", "&").replace("<", "<").replace(">", ">") + + +def resx_path(form, lang): + # neutral(en) は .resx、それ以外は ..resx (DataConverter 等のサブフォルダも探索) + import glob + name = f"{form}.resx" if lang == "en" else f"{form}.{lang}.resx" + hits = glob.glob(os.path.join(APP, "**", name), recursive=True) + return hits[0] if hits else None + + +def update_value(path, key, new_text): + raw = open(path, "rb").read() + bom = raw.startswith(b"\xef\xbb\xbf") + text = raw.decode("utf-8-sig") + nl = "\r\n" if "\r\n" in text else "\n" # ファイルの改行様式に合わせる + val = xml_escape(new_text).replace("\n", nl) + pat = re.compile(r'(]*>\s*)(.*?)()', re.DOTALL) + new, n = pat.subn(lambda m: m.group(1) + val + m.group(3), text) + if n != 1: + return f" SKIP {os.path.basename(path)} [{key}]: matched {n} (expected 1)" + out = new.encode("utf-8") + open(path, "wb").write((b"\xef\xbb\xbf" if bom else b"") + (out[3:] if out.startswith(b"\xef\xbb\xbf") else out)) + return f" ok {os.path.basename(path)} [{key}]" + + +def main(): + src = {it["ctrl"]: it["en"] for it in json.load(open(SRC, encoding="utf-8"))["items"]} + tr = json.load(open(TR, encoding="utf-8")).get("translations", {}) + updated = 0 + for tid, (form, key) in MAP.items(): + # neutral (en) + for lang in ["en"] + LANGS: + val = src[tid] if lang == "en" else tr.get(tid, {}).get(lang, "") + if not val: + print(f" WARN no text for {tid}[{lang}]"); continue + p = resx_path(form, lang) + if not p: + print(f" WARN resx not found: {form} {lang}"); continue + msg = update_value(p, key, val) + print(msg) + if msg.lstrip().startswith("ok"): + updated += 1 + print(f"updated {updated} resx values") + + +if __name__ == "__main__": + main() diff --git a/tools/i18n_codescan.py b/tools/i18n_codescan.py new file mode 100644 index 0000000..4e173da --- /dev/null +++ b/tools/i18n_codescan.py @@ -0,0 +1,100 @@ +#!/usr/bin/env python3 +# 260625Cl 追加: Phase 2 — Localizable=false フォーム/UC の Designer.cs に直書きされた可視文字列 +# (`ctrl.Text = "..."` / `ctrl.HeaderText = "..."` / `this.Text = "..."`) を抽出する。 +# CodeLocalizer(中央レジストリ)で実行時に多言語化する対象を harvest する。記号/単位/プレースホルダ +# タイトル等の非翻訳文字列は allowlist 規則で除外する。 +# +# 使い方: python tools/i18n_codescan.py ... (Designer.cs の basename, 拡張子なし) +# 省略時は既定の Localizable=false 3 フォーム。 +# 出力: C:\tmp\pdi_i18n\code\.json = {"type":"PDIndexer.","items":[{"ctrl","prop","en"}, ...]} +# C:\tmp\pdi_i18n\code\_index.json + +import glob, json, os, re, sys + +try: + sys.stdout.reconfigure(encoding="utf-8") +except Exception: + pass + +_THIS = os.path.dirname(os.path.abspath(__file__)) +APP = os.path.join(os.path.dirname(_THIS), "PDIndexer") +OUT = r"C:\tmp\pdi_i18n\code" + +DEFAULT_FORMS = ["FormExportGSAS", "FormLimitChanger", "FormLPO"] + +# 260625Cl 追加: 実行時にコード側がラベルを書き換える「動的ボタン」は中央レジストリから除外する +# (CodeLocalizer が初期値を焼き直すと、コード側の Loc() トグル(Find!/Stop! 等)を上書きしてしまうため)。 +# これらは各フォームの inline Loc() で多言語化する。詳細は .project-guidance/PDIndexer_多言語化方針.md Phase 2a。 +DYNAMIC_EXCLUDE = { + "FormCellFinder": {"buttonFind"}, # Find! ⇄ Stop! をコード側でトグル + "FormAtomicPositionFinder": {"buttonStart", "buttonResume"}, # Start ⇄ Stop! / Resume を操作状態グループでコード側管理 + "FormTwoThetaCalibration": {"buttonCalibrate", "labelEquation"}, # Calibrate ⇄ Now calibrating… / Shift function 式は実行時に組立 (PdiText) +} + +# `.Text = "";` / `.HeaderText`。this.Text も拾う(ctrl="this")。 +_ASSIGN = re.compile(r'(?:this\.)?(\w+)\.(Text|HeaderText)\s*=\s*"((?:[^"\\]|\\.)*)"\s*;') + +# 260625Cl 追加: MenuStrip/StatusStrip/ToolStrip の Designer 既定 Text (= コントロール名そのもの。例 "menuStrip1") は +# 画面に出ない非可視文字列なので翻訳対象から除外する。 +_CONTAINER_DEFAULT = re.compile(r'(?:menu|status|tool|context)Strip\d*$') + + +def designer_path(form): + hits = glob.glob(os.path.join(APP, "**", form + ".Designer.cs"), recursive=True) + return hits[0] if hits else None + + +def is_translatable(text, form): + if not text or text.isspace(): + return False + t = text.encode("utf-8").decode("unicode_escape") if "\\" in text else text + if t == form: # プレースホルダタイトル ("FormLPO" 等) は除外 + return False + if _CONTAINER_DEFAULT.fullmatch(t): # 260625Cl: MenuStrip/StatusStrip 等の既定 Text (= コントロール名) は非可視のため除外 + return False + if not re.search(r"[A-Za-zÀ-ɏ]{2,}", t): # 2文字以上の語が無い (記号/単位/単文字) は除外 + return False + return True + + +def main(): + forms = sys.argv[1:] or DEFAULT_FORMS + os.makedirs(OUT, exist_ok=True) + index = [] + for form in forms: + path = designer_path(form) + if not path: + print(f" WARN Designer not found: {form}"); continue + src = open(path, encoding="utf-8-sig").read() + exclude = DYNAMIC_EXCLUDE.get(form, set()) # 260625Cl: 動的ボタンは inline Loc() 側で扱うので registry から除外 + seen = set() + items = [] + for m in _ASSIGN.finditer(src): + ctrl, prop, lit = m.group(1), m.group(2), m.group(3) + # `this.Text` は m.group(1) が直前トークン (Text の前) を拾えないので個別処理 + key = (ctrl, prop) + if key in seen: + continue + if ctrl in exclude: # 260625Cl: 動的ボタン (Find!/Stop!/Start/Resume) を除外 + continue + if not is_translatable(lit, form): + continue + seen.add(key) + items.append({"ctrl": ctrl, "prop": prop, "en": lit}) + # this.Text (フォームタイトル) を別途拾う + for m in re.finditer(r'this\.Text\s*=\s*"((?:[^"\\]|\\.)*)"\s*;', src): + lit = m.group(1) + if ("this", "Text") in seen or not is_translatable(lit, form): + continue + seen.add(("this", "Text")) + items.append({"ctrl": "this", "prop": "Text", "en": lit}) + rec = {"type": f"PDIndexer.{form}", "form": form, "designer": path, "items": items} + json.dump(rec, open(os.path.join(OUT, form + ".json"), "w", encoding="utf-8"), ensure_ascii=False, indent=1) + index.append({"form": form, "type": rec["type"], "count": len(items)}) + print(f" {form:<24} {len(items)} translatable") + json.dump({"forms": index}, open(os.path.join(OUT, "_index.json"), "w", encoding="utf-8"), ensure_ascii=False, indent=1) + print(f"scanned {len(index)} forms -> {OUT}") + + +if __name__ == "__main__": + main() diff --git a/tools/i18n_gen_codedata.py b/tools/i18n_gen_codedata.py new file mode 100644 index 0000000..86efd9d --- /dev/null +++ b/tools/i18n_gen_codedata.py @@ -0,0 +1,80 @@ +#!/usr/bin/env python3 +# 260625Cl 追加: Phase 2 — code harvest(i18n_codescan.py の en) + 翻訳結果(全10非英語言語) から +# PDIndexer 固有の中央レジストリ `PDIndexerLocalizationData.cs` を生成する。 +# CodeLocalizer が FullName キー("PDIndexer.")で引き、Localizable=false フォームの直書きラベルを +# 実行時に差し替える。共有 LocalizationData(ReciPro/共有UC) には混ぜない(app-local provider 経由)。 +# +# 使い方: python tools/i18n_gen_codedata.py +# 入力: C:\tmp\pdi_i18n\code\.json (en/ctrl/prop/type) +# C:\tmp\pdi_i18n\code_out\.json ({"translations":{ctrl:{ja,de,fr,es,pt,it,ru,zh-Hans,zh-Hant,ko}}}) +# 出力: PDIndexer\PDIndexerLocalizationData.cs + +import glob, json, os, sys + +try: + sys.stdout.reconfigure(encoding="utf-8") +except Exception: + pass + +_THIS = os.path.dirname(os.path.abspath(__file__)) +APP = os.path.join(os.path.dirname(_THIS), "PDIndexer") +CODE = r"C:\tmp\pdi_i18n\code" +OUTDIR = r"C:\tmp\pdi_i18n\code_out" +LANGS = ["ja", "de", "fr", "es", "pt", "it", "ru", "zh-Hans", "zh-Hant", "ko"] + + +def cs_str(s): + if s is None: + s = "" + return '"' + s.replace("\\", "\\\\").replace('"', '\\"').replace("\r", "\\r").replace("\n", "\\n") + '"' + + +def main(): + forms = [] + for harv in sorted(glob.glob(os.path.join(CODE, "*.json"))): + if os.path.basename(harv).startswith("_"): + continue + h = json.load(open(harv, encoding="utf-8")) + form, typ = h["form"], h["type"] + outp = os.path.join(OUTDIR, form + ".json") + if not os.path.exists(outp): + print(f" WARN no translation output for {form}"); continue + tr = json.load(open(outp, encoding="utf-8")).get("translations", {}) + entries = [] + for it in h["items"]: + ctrl, prop, en = it["ctrl"], it["prop"], it["en"] + t = tr.get(ctrl, {}) + vals = [cs_str(en)] + [cs_str(t.get(l, "")) for l in LANGS] + entries.append(f' new({cs_str(ctrl)}, {cs_str(prop)}, {", ".join(vals)}),') + forms.append((typ, entries)) + + lines = [ + "namespace PDIndexer;", + "", + "// 260625Cl 自動生成 (tools/i18n_gen_codedata.py 由来)。手で編集しない。", + "// 多言語化 Phase 2: Localizable=false フォームの Designer 直書き可視ラベルの 11 言語訳テーブル。", + "// 起動時に Register() を呼ぶと、共有 Crystallography.Localization の中央レジストリへ app-local provider", + "// として merge される。CodeLocalizer が FullName キー(\"PDIndexer.\")で引いて実行時に差し替える。", + "internal static class PDIndexerLocalizationData", + "{", + " /// フォーム生成前に1回呼ぶこと (Program.Main 冒頭)。", + " public static void Register() => Crystallography.Localization.AddProvider(Populate);", + "", + " private static void Populate(System.Collections.Generic.Dictionary reg)", + " {", + ] + for typ, entries in forms: + lines.append(f' reg[{cs_str(typ)}] = new Crystallography.Localization.Entry[]') + lines.append(" {") + lines.extend(entries) + lines.append(" };") + lines.append(" }") + lines.append("}") + text = "\r\n".join(lines) + "\r\n" + out = os.path.join(APP, "PDIndexerLocalizationData.cs") + open(out, "wb").write(b"\xef\xbb\xbf" + text.encode("utf-8")) + print(f"wrote {out}: {len(forms)} forms, {sum(len(e) for _, e in forms)} entries") + + +if __name__ == "__main__": + main() diff --git a/tools/i18n_gen_dynamic.py b/tools/i18n_gen_dynamic.py new file mode 100644 index 0000000..16e31c9 --- /dev/null +++ b/tools/i18n_gen_dynamic.py @@ -0,0 +1,80 @@ +#!/usr/bin/env python3 +# 260625Cl 追加: Phase 2a — コード側で実行時に組み立てる「動的 UI 文字列」(ボタン状態 Find!/Stop!、 +# 進捗フォーマット、MessageBox、日本語only の英語 canonical 化、起動スプラッシュの永続表示) の +# 11 言語訳を、名前付きアクセサを持つヘルパークラス `PdiText` として生成する。 +# 呼び出し側は `PdiText.Find` / `string.Format(PdiText.TryNumber, n)` のように使い、各サイトを簡潔に保つ。 +# 静的 Designer ラベルの中央レジストリ (PDIndexerLocalizationData.cs / CodeLocalizer) とは別管理 (codex 合意)。 +# +# 使い方: python tools/i18n_gen_dynamic.py +# 入力: C:\tmp\pdi_i18n\code\_Dynamic.json (id=ctrl / en) +# C:\tmp\pdi_i18n\code_out\_Dynamic.json ({"translations":{id:{ja,de,fr,es,pt,it,ru,zh-Hans,zh-Hant,ko}}}) +# 出力: PDIndexer\PdiText.cs + +import glob, json, os, sys + +try: + sys.stdout.reconfigure(encoding="utf-8") +except Exception: + pass + +_THIS = os.path.dirname(os.path.abspath(__file__)) +APP = os.path.join(os.path.dirname(_THIS), "PDIndexer") +# 260625Cl: 動的文字列ソースは複数に分割可 (_Dynamic.json=初回22件 / _Dynamic2.json=Phase 2c 追加分 …)。 +# 既訳を再翻訳せず追加分だけ別ファイルで翻訳→ここで全 _Dynamic*.json を順に merge して PdiText 化する。 +CODE = r"C:\tmp\pdi_i18n\code" +OUT = r"C:\tmp\pdi_i18n\code_out" +# Loc() の引数順 (en は別引数なので除く)。zh-Hans/zh-Hant は C# 引数名 zhHans/zhHant。 +LANGS = [("ja", "ja"), ("de", "de"), ("fr", "fr"), ("es", "es"), ("pt", "pt"), + ("it", "it"), ("ru", "ru"), ("zh-Hans", "zhHans"), ("zh-Hant", "zhHant"), ("ko", "ko")] + + +def cs_str(s): + if s is None: + s = "" + return '"' + s.replace("\\", "\\\\").replace('"', '\\"').replace("\r", "\\r").replace("\n", "\\n") + '"' + + +def prop_name(cid): + return cid[0].upper() + cid[1:] + + +def main(): + members = [] + total = 0 + for src_path in sorted(glob.glob(os.path.join(CODE, "_Dynamic*.json"))): + base = os.path.basename(src_path) + tr_path = os.path.join(OUT, base) + if not os.path.exists(tr_path): + print(f" WARN no translation output for {base}"); continue + src = json.load(open(src_path, encoding="utf-8")) + tr = json.load(open(tr_path, encoding="utf-8")).get("translations", {}) + for it in src["items"]: + cid, en = it["ctrl"], it["en"] + t = tr.get(cid, {}) + args = [f"en: {cs_str(en)}"] + for code, argname in LANGS: + args.append(f"{argname}: {cs_str(t.get(code, ''))}") + members.append(f" /// {prop_name(cid)} ({cid})") + members.append(f" public static string {prop_name(cid)} => Crystallography.Localization.Loc({', '.join(args)});") + total += 1 + + lines = [ + "namespace PDIndexer;", + "", + "// 260625Cl 自動生成 (tools/i18n_gen_dynamic.py 由来)。手で編集しない。", + "// 多言語化 Phase 2a: コード側で実行時に組み立てる動的 UI 文字列の 11 言語訳アクセサ。", + "// ボタン状態 (Find!/Stop! 等)・進捗フォーマット・MessageBox・日本語only の英語 canonical 化・", + "// 起動スプラッシュの永続表示。呼び出し側は PdiText.Xxx で参照し、{0}/{1} は string.Format で埋める。", + "internal static class PdiText", + "{", + ] + lines.extend(members) + lines.append("}") + text = "\r\n".join(lines) + "\r\n" + out = os.path.join(APP, "PdiText.cs") + open(out, "wb").write(b"\xef\xbb\xbf" + text.encode("utf-8")) + print(f"wrote {out}: {total} members") + + +if __name__ == "__main__": + main() diff --git a/tools/i18n_harvest.py b/tools/i18n_harvest.py new file mode 100644 index 0000000..ad4649a --- /dev/null +++ b/tools/i18n_harvest.py @@ -0,0 +1,96 @@ +#!/usr/bin/env python3 +# 260625Cl 追加: PDIndexer の neutral(en) resx から「翻訳対象文字列」を抽出し、フォーム単位の JSON を出力する。 +# 多言語化 Phase 1 の入力生成。check_resx_textonly.py の ALLOWLIST と同じ規則で翻訳対象キーを選ぶ。 +# cross-reference 言語(--ref, 既定 ja)の既訳も併記する (de パイロット=ja参照 / 8言語展開=de参照)。 +# +# 使い方: +# python tools/i18n_harvest.py [--ref ja|de] [--out ] [--app ] +# 出力: +# /.json = {"form": "", "neutral": "", "ref": "ja", "items": {key: {"en":..., "ref":...}}} +# /_index.json = {"ref": "ja", "forms": [{"form","neutral","count","file"}, ...]} + +import argparse, glob, json, os, re, sys, xml.etree.ElementTree as ET + +try: + sys.stdout.reconfigure(encoding="utf-8") +except Exception: + pass + +_THIS = os.path.dirname(os.path.abspath(__file__)) +_REPO_ROOT = os.path.dirname(_THIS) + +# check_resx_textonly.py の KEEP 規則と一致させること。 +KEEP_EXACT = {"Text", "HeaderText", "FooterText", "AccessibleName", "AccessibleDescription"} +KEEP_SUFFIXED_RE = re.compile(r"^(?:Items|ToolTip|ToolTipText)\d*$") +_CULTURE_RE = re.compile(r"\.[a-z]{2}(-[A-Za-z]+)?\.resx$") + + +def prop_of(name): + return name.rsplit(".", 1)[-1] if "." in name else name + + +def is_translatable(name): + if not name or name.startswith(">>"): + return False + p = prop_of(name) + return p in KEEP_EXACT or KEEP_SUFFIXED_RE.match(p) is not None + + +def parse_vals(path): + if not os.path.exists(path): + return {} + root = ET.parse(path).getroot() + out = {} + for d in root.findall("data"): + nm = d.get("name") + v = d.find("value") + out[nm] = v.text if (v is not None and v.text is not None) else "" + return out + + +def main(): + ap = argparse.ArgumentParser() + ap.add_argument("--refs", default="ja", help="cross-reference 言語 (カンマ区切り。例 ja または ja,de)") + ap.add_argument("--out", default=r"C:\tmp\pdi_i18n\harvest") + ap.add_argument("--app", default=os.path.join(_REPO_ROOT, "PDIndexer")) + args = ap.parse_args() + + refs = [r.strip() for r in args.refs.split(",") if r.strip()] + os.makedirs(args.out, exist_ok=True) + forms = [] + for path in sorted(glob.glob(os.path.join(args.app, "**", "*.resx"), recursive=True)): + base = os.path.basename(path) + if _CULTURE_RE.search(base) or base == "Resources.resx": + continue + form = base[:-len(".resx")] + nv = parse_vals(path) + refvals = {r: parse_vals(path[:-len(".resx")] + f".{r}.resx") for r in refs} + items = {} + for k, v in nv.items(): + if not is_translatable(k): + continue + if v is None or v == "": # en 原文が空なら翻訳不要 + continue + it = {"en": v} + for r in refs: # 既訳がある参照言語のみ併記 (空はキー自体省略) + rv = refvals[r].get(k, "") + if rv: + it[r] = rv + items[k] = it + if not items: + continue + rec = {"form": form, "neutral": path, "refs": refs, "items": items} + outfile = os.path.join(args.out, form + ".json") + json.dump(rec, open(outfile, "w", encoding="utf-8"), ensure_ascii=False, indent=1) + forms.append({"form": form, "neutral": path, "count": len(items), "file": outfile}) + + index = {"refs": refs, "forms": forms} + json.dump(index, open(os.path.join(args.out, "_index.json"), "w", encoding="utf-8"), ensure_ascii=False, indent=1) + total = sum(f["count"] for f in forms) + print(f"harvested {len(forms)} forms, {total} translatable strings (refs={','.join(refs)}) -> {args.out}") + for f in forms: + print(f" {f['form']:<32} {f['count']}") + + +if __name__ == "__main__": + main() diff --git a/tools/i18n_langconf.py b/tools/i18n_langconf.py new file mode 100644 index 0000000..35b29c7 --- /dev/null +++ b/tools/i18n_langconf.py @@ -0,0 +1,64 @@ +#!/usr/bin/env python3 +# 260625Cl 追加: ReciPro の i18n ツールから各言語の glossary / rules / langinfo を抽出し、 +# 言語別 config JSON を書き出す。翻訳 Workflow の agent がこれを Read して用語/書式規則を得る。 +# 手転記を避け ReciPro 資産(IUCr/Termonline 準拠 glossary)をそのまま流用するのが目的。 +# +# 使い方: python tools/i18n_langconf.py [--recipro-tools ] [--out ] +# 出力: /.json = {"lang","name","locale","charset","glossary","rules"} (de + 8言語) + +import argparse, json, os, sys + +try: + sys.stdout.reconfigure(encoding="utf-8") +except Exception: + pass + +CULTURE_RULES_TMPL = ( + "FORMATTING RULES (must follow exactly):\n" + "- Output proper {name} text using {charset}. Never ASCII-substitute or transliterate.\n" + "- Match EN's leading/trailing whitespace and trailing colon byte-for-byte (UI alignment). Do not add/remove spaces.\n" + "- Preserve embedded newlines (\\n): same number of lines as EN.\n" + "- Keep \"&&\" literally (WinForms ampersand escape).\n" + "- Do NOT translate pure symbols/units/variables: LaTeX (\\alpha), math (2theta/2theta, sigma, q, t, Z, A), units (nm, nm^2, um, Angstrom, %, kV), spectral notation. Return unchanged.\n" + "- Keep crystallographic abbreviations terse to fit narrow columns/buttons.\n" + "- These are short UI labels/headers/buttons/tab titles: concise standard UI wording, not full sentences." +) + + +def main(): + ap = argparse.ArgumentParser() + ap.add_argument("--recipro-tools", default=r"C:\Users\seto\source\repos\ReciPro\tools") + ap.add_argument("--out", default=r"C:\tmp\pdi_i18n\lang") + args = ap.parse_args() + os.makedirs(args.out, exist_ok=True) + + # --- de: i18n_gen_workflow.py から GLOSSARY + RULES を抽出 (slice + exec) --- + de_src = open(os.path.join(args.recipro_tools, "i18n_gen_workflow.py"), encoding="utf-8").read() + a, b = de_src.index("GLOSSARY = "), de_src.index("\nSCHEMA = {") + ns_de = {} + exec(de_src[a:b], ns_de) + de_conf = {"lang": "de", "name": "German", "locale": "de-DE", + "charset": "umlauts/eszett (a-umlaut o-umlaut u-umlaut eszett)", + "glossary": ns_de["GLOSSARY"], "rules": ns_de["RULES"]} + json.dump(de_conf, open(os.path.join(args.out, "de.json"), "w", encoding="utf-8"), ensure_ascii=False, indent=1) + + # --- 8言語: i18n_gen_culture_workflow.py から LANGINFO + GLOSSARIES を抽出 --- + cw_src = open(os.path.join(args.recipro_tools, "i18n_gen_culture_workflow.py"), encoding="utf-8").read() + a, b = cw_src.index("LANGINFO = {"), cw_src.index("\nname, locale, charset =") + ns = {} + exec(cw_src[a:b], ns) + LANGINFO, GLOSSARIES = ns["LANGINFO"], ns["GLOSSARIES"] + for lang, (name, locale, charset) in LANGINFO.items(): + rules = CULTURE_RULES_TMPL.format(name=name, charset=charset) + conf = {"lang": lang, "name": name, "locale": locale, "charset": charset, + "glossary": GLOSSARIES[lang], "rules": rules} + json.dump(conf, open(os.path.join(args.out, f"{lang}.json"), "w", encoding="utf-8"), + ensure_ascii=False, indent=1) + + print("wrote lang configs ->", args.out) + for fn in sorted(os.listdir(args.out)): + print(" " + fn) + + +if __name__ == "__main__": + main() diff --git a/tools/i18n_units.py b/tools/i18n_units.py new file mode 100644 index 0000000..f28ce46 --- /dev/null +++ b/tools/i18n_units.py @@ -0,0 +1,51 @@ +#!/usr/bin/env python3 +# 260625Cl 追加: harvest のフォーム別 JSON を「翻訳ユニット」(<=CHUNK キー)へ分割する。 +# 大物フォーム(FormMain 381 等)を1エージェントに丸投げするとキー見落としが起きるため、 +# 翻訳/検証は小さなユニット単位で並列化する。apply はフォーム単位でマージする。 +# +# 使い方: python tools/i18n_units.py [--chunk 50] [--dir ] [--out ] +# 出力: +# /__.json = {"unit":"__", "form":"", "chunk":i, "items":{key:{en,ref}}} +# /_units.json = {"ref":..., "units":[{"unit","form","chunk","file","count"}, ...]} + +import argparse, json, os, sys + +try: + sys.stdout.reconfigure(encoding="utf-8") +except Exception: + pass + + +def main(): + ap = argparse.ArgumentParser() + ap.add_argument("--chunk", type=int, default=50) + ap.add_argument("--dir", default=r"C:\tmp\pdi_i18n\harvest") + ap.add_argument("--out", default=r"C:\tmp\pdi_i18n\units") + args = ap.parse_args() + + os.makedirs(args.out, exist_ok=True) + index = json.load(open(os.path.join(args.dir, "_index.json"), encoding="utf-8")) + refs = index.get("refs", [index.get("ref", "ja")]) + units = [] + for f in index["forms"]: + rec = json.load(open(f["file"], encoding="utf-8")) + items = rec["items"] + keys = list(items.keys()) + nchunks = max(1, (len(keys) + args.chunk - 1) // args.chunk) + for i in range(nchunks): + sub = {k: items[k] for k in keys[i * args.chunk:(i + 1) * args.chunk]} + unit = f"{rec['form']}__{i}" + outfile = os.path.join(args.out, unit + ".json") + json.dump({"unit": unit, "form": rec["form"], "chunk": i, "refs": refs, "items": sub}, + open(outfile, "w", encoding="utf-8"), ensure_ascii=False, indent=1) + units.append({"unit": unit, "form": rec["form"], "chunk": i, "file": outfile, "count": len(sub)}) + + json.dump({"refs": refs, "units": units}, + open(os.path.join(args.out, "_units.json"), "w", encoding="utf-8"), ensure_ascii=False, indent=1) + print(f"split {len(index['forms'])} forms -> {len(units)} units (chunk={args.chunk}) -> {args.out}") + for u in units: + print(f" {u['unit']:<38} {u['count']}") + + +if __name__ == "__main__": + main() diff --git a/tools/snap_neutral_font_tiers.py b/tools/snap_neutral_font_tiers.py new file mode 100644 index 0000000..bf31183 --- /dev/null +++ b/tools/snap_neutral_font_tiers.py @@ -0,0 +1,129 @@ +#!/usr/bin/env python3 +# 260618Cl 追加 (ReciPro tools より PDIndexer へ移植 260625Cl): neutral resx の Font サイズを 5 段階ティアへスナップ。 +# check_resx_textonly.py が import する依存 (tier_of/fmt_pt/UI_BODY_FAMILIES)。 +# UiFont (Crystallography.Controls/UiFont.cs) と一致させること。 +# +# 使い方: +# python tools/snap_neutral_font_tiers.py # --check: 変更プレビュー (既定) +# python tools/snap_neutral_font_tiers.py --root # 走査ルート指定 +# python tools/snap_neutral_font_tiers.py --fix # 実際に書き換える + +import argparse +import codecs +import glob +import os +import re +import sys + +try: + sys.stdout.reconfigure(encoding="utf-8") +except Exception: + pass + +_THIS = os.path.dirname(os.path.abspath(__file__)) +_REPO_ROOT = os.path.dirname(_THIS) +DEFAULT_ROOTS = [ + os.path.join(_REPO_ROOT, "PDIndexer"), + os.path.join(_REPO_ROOT, "Crystallography.Controls"), +] + +# UiFont.cs と一致させること。ティア代表 pt。 +TIERS = [("SS", 7.0), ("S", 8.25), ("M", 9.0), ("L", 9.75), ("LL", 13.0)] + +# UiFont.IsUiBodyFont と一致させること (SupportedCultures.All の FontFamily)。 +UI_BODY_FAMILIES = { + "Segoe UI", "Yu Gothic UI", "Microsoft YaHei UI", "Microsoft JhengHei UI", "Malgun Gothic", +} + + +def tier_of(pt: float): + # UiFont.TierOf と同じ境界: <7.6 SS / <8.6 S / <9.5 M / <11.6 L / else LL + if pt < 7.6: + return TIERS[0] + if pt < 8.6: + return TIERS[1] + if pt < 9.5: + return TIERS[2] + if pt < 11.6: + return TIERS[3] + return TIERS[4] + + +def fmt_pt(pt: float) -> str: + s = f"{pt:.2f}".rstrip("0").rstrip(".") + return s + + +_CULTURE_RE = re.compile(r"\.[a-z]{2}(-[A-Za-z]+)?\.resx$") + +_FONT_RE = re.compile( + r'(]*>\s*]*>)([^,<]+),\s*([0-9.]+)pt', + re.DOTALL, +) + + +def process_text(text: str): + changes = [] + + def repl(m): + name, family, pt = m.group(2), m.group(3), float(m.group(4)) + if family.strip() not in UI_BODY_FAMILIES: + return m.group(0) + tier_name, tier_pt = tier_of(pt) + if abs(tier_pt - pt) < 0.001: + return m.group(0) + changes.append((name, family.strip(), pt, tier_name, tier_pt)) + return f"{m.group(1)}{family}, {fmt_pt(tier_pt)}pt" + + return _FONT_RE.sub(repl, text), changes + + +def iter_neutral_resx(roots): + for root in roots: + if not os.path.isdir(root): + continue + for path in glob.glob(os.path.join(root, "**", "*.resx"), recursive=True): + if not _CULTURE_RE.search(os.path.basename(path)): + yield path + + +def main() -> int: + ap = argparse.ArgumentParser(description="neutral resx の Font サイズを 5 段階ティアへスナップ。") + ap.add_argument("--root", action="append", help="走査ルート (複数可)。") + ap.add_argument("--fix", action="store_true", help="実際に書き換える (既定は --check=プレビューのみ)") + args = ap.parse_args() + roots = args.root or DEFAULT_ROOTS + + total_changes = 0 + files_touched = 0 + bucket = {} + + for path in sorted(iter_neutral_resx(roots)): + raw = open(path, "rb").read() + text = raw.decode("utf-8-sig") + new_text, changes = process_text(text) + if not changes: + continue + files_touched += 1 + total_changes += len(changes) + rel = os.path.relpath(path) + print(f"{'FIX ' if args.fix else 'OFF-TIER '}{rel} ({len(changes)})") + for name, family, old_pt, tier, new_pt in changes: + print(f" {name}: {fmt_pt(old_pt)}pt -> {tier}={fmt_pt(new_pt)}pt ({family})") + bucket[(fmt_pt(old_pt), tier, fmt_pt(new_pt))] = bucket.get((fmt_pt(old_pt), tier, fmt_pt(new_pt)), 0) + 1 + if args.fix: + out = new_text.replace("\r\n", "\n").replace("\n", "\r\n") + open(path, "wb").write(codecs.BOM_UTF8 + out.encode("utf-8")) + + print("\n=== 変更サマリ (old pt -> tier=new pt : 件数) ===") + for (old_pt, tier, new_pt), n in sorted(bucket.items(), key=lambda kv: -kv[1]): + print(f" {old_pt}pt -> {tier}={new_pt}pt : {n}") + verb = "snapped" if args.fix else "off-tier" + print(f"\n{verb}: {total_changes} font entr(ies) in {files_touched} neutral resx.") + if not args.fix and total_changes: + return 1 + return 0 + + +if __name__ == "__main__": + sys.exit(main())