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Commit 6164549

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vondreelevondreele
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fix texture restraints & some cleanup of restraint GUI
1 parent e3ff5f4 commit 6164549

2 files changed

Lines changed: 67 additions & 108 deletions

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‎GSASII/GSASIIrestrGUI.py‎

Lines changed: 26 additions & 45 deletions
Original file line numberDiff line numberDiff line change
@@ -922,21 +922,21 @@ def AddTextureRestraint(textureRestData):
922922
dlg.Destroy()
923923

924924
def WtBox(wind,restData):
925-
if 'Range' not in restData: restData['Range'] = 1.1 #patch
926925

927926
def OnUseData(event):
928927
Obj = event.GetEventObject()
929928
restData['Use'] = Obj.GetValue()
930929

931930
wtBox = wx.BoxSizer(wx.HORIZONTAL)
932931
wtBox.Add(wx.StaticText(wind,-1,'Phase '+phaseName+' Restraint weight factor: '),0,WACV)
933-
wtfactor = G2G.ValidatedTxtCtrl(wind,restData,'wtFactor',nDig=(10,2),typeHint=float)
932+
wtfactor = G2G.ValidatedTxtCtrl(wind,restData,'wtFactor',nDig=(10,2,'g'),typeHint=float)
934933
wtBox.Add(wtfactor,0,WACV)
935934
useData = wx.CheckBox(wind,-1,label=' Use?')
936935
useData.Bind(wx.EVT_CHECKBOX, OnUseData)
937936
useData.SetValue(restData['Use'])
938937
wtBox.Add(useData,0,WACV)
939938
if 'Bonds' in restData or 'Angles' in restData:
939+
restData['Range'] = restData.get('Range',1.1)
940940
wtBox.Add(wx.StaticText(wind,-1,' Search range: '),0,WACV)
941941
sRange = G2G.ValidatedTxtCtrl(wind,restData,'Range',nDig=(10,2),typeHint=float)
942942
wtBox.Add(sRange,0,WACV)
@@ -1093,10 +1093,7 @@ def OnDeleteRestraint(event):
10931093
attr.SetReadOnly(True)
10941094
Bonds.SetColAttr(c, attr)
10951095
Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1096-
if 'phoenix' in wx.version():
1097-
Bonds.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1098-
else:
1099-
Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1096+
Bonds.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
11001097
for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
11011098
G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
11021099
G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
@@ -1237,10 +1234,7 @@ def OnDeleteRestraint(event):
12371234
attr.SetReadOnly(True)
12381235
Angles.SetColAttr(c, attr)
12391236
Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1240-
if 'phoenix' in wx.version():
1241-
Angles.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1242-
else:
1243-
Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1237+
Angles.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
12441238
for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
12451239
G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
12461240
G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
@@ -1375,10 +1369,7 @@ def OnDeleteRestraint(event):
13751369
Planes.SetReadOnly(r,c,True)
13761370
Planes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
13771371
Planes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1378-
if 'phoenix' in wx.version():
1379-
Planes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1380-
else:
1381-
Planes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1372+
Planes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
13821373
for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESTCHANGEESD):
13831374
G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
13841375
G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
@@ -1515,10 +1506,7 @@ def OnChangeEsd(event):
15151506
Volumes.SetReadOnly(r,c,True)
15161507
Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
15171508
Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1518-
if 'phoenix' in wx.version():
1519-
Volumes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1520-
else:
1521-
Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1509+
Volumes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
15221510
for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
15231511
G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
15241512
G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
@@ -1653,10 +1641,7 @@ def coeffSizer():
16531641
TorsionRestr.Torsions.SetReadOnly(r,c,True)
16541642
TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
16551643
TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1656-
if 'phoenix' in wx.version():
1657-
TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1658-
else:
1659-
TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1644+
TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
16601645
for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESTCHANGEESD):
16611646
G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
16621647
G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
@@ -1789,10 +1774,7 @@ def coeffSizer():
17891774
RamaRestr.Ramas.SetReadOnly(r,c,True)
17901775
RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
17911776
RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1792-
if 'phoenix' in wx.version():
1793-
RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1794-
else:
1795-
RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1777+
RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
17961778
for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESTCHANGEESD):
17971779
G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
17981780
G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
@@ -1936,10 +1918,7 @@ def OnDeleteRestraint(event):
19361918
ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
19371919

19381920
ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1939-
if 'phoenix' in wx.version():
1940-
ChemComps.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1941-
else:
1942-
ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1921+
ChemComps.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
19431922
G2frame.dataWindow.RestraintEdit.Enable(id=G2G.wxID_RESTDELETE,enable=True)
19441923
G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
19451924
#G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
@@ -2125,10 +2104,7 @@ def OnCellChange(event):
21252104
Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True)
21262105
Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY)
21272106
Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
2128-
if 'phoenix' in wx.version():
2129-
Textures.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
2130-
else:
2131-
Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
2107+
Textures.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
21322108
G2frame.dataWindow.RestraintEdit.Enable(id=G2G.wxID_RESTDELETE,enable=True)
21332109
G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
21342110
mainSizer.Add(Textures,0,)
@@ -2172,32 +2148,37 @@ def OnCellChange(event):
21722148
mainSizer.Add((5,5),0)
21732149
mainSizer.Add(WtBox(SpinRBRestr,spinRestData),0)
21742150
mainSizer.Add(wx.StaticText(SpinRBRestr,-1,
2175-
'NB: The spin RB restraints suppress negative spin RB densities for the selected atoms\n'
2176-
' "unit esd" gives a bias toward a flatter spin RB density'),0)
2151+
'NB: The spin RB restraints suppress negative spin RB densities for the selected atoms'),0)
2152+
# ' "unit esd" gives a bias toward a flatter spin RB density'),0)
21772153
mainSizer.Add((5,5),0)
21782154

21792155
for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
21802156
G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
21812157
if len(spinRestData['SpinRBs']):
21822158
table = []
21832159
rowLabels = []
2184-
Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_FLOAT+':10,2',
2185-
wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
2186-
colLabels = ['atom','neg esd','use unit?','unit esd']
2160+
# Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_FLOAT+':10,2',
2161+
# wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
2162+
# colLabels = ['atom','neg esd','use unit?','unit esd']
2163+
# for i,[atomid,esd1,ifesd2,esd2] in enumerate(spinRestData['SpinRBs']):
2164+
# table.append(['%s'%G2mth.GetAtomItemsById(Atoms,AtLookUp,atomid,ct-1)[0],esd1,ifesd2,esd2])
2165+
# rowLabels.append(str(i))
2166+
Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_FLOAT+':10,2']
2167+
colLabels = ['atom','neg esd']
21872168
for i,[atomid,esd1,ifesd2,esd2] in enumerate(spinRestData['SpinRBs']):
2188-
table.append(['%s'%G2mth.GetAtomItemsById(Atoms,AtLookUp,atomid,ct-1)[0],esd1,ifesd2,esd2])
2169+
table.append(['%s'%G2mth.GetAtomItemsById(Atoms,AtLookUp,atomid,ct-1)[0],esd1])
21892170
rowLabels.append(str(i))
21902171
spinRBTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
21912172
SpinRBs = G2G.GSGrid(SpinRBRestr)
21922173
SpinRBs.SetTable(spinRBTable, True)
21932174
SpinRBs.AutoSizeColumns(False)
21942175
for r in range(len(spinRestData['SpinRBs'])):
21952176
SpinRBs.SetReadOnly(r,0,True)
2196-
SpinRBs.SetCellStyle(r,0,VERY_LIGHT_GREY,True)
2197-
if not spinRBTable.GetValue(r,2):
2198-
SpinRBs.SetReadOnly(r,3,True)
2199-
SpinRBs.SetCellStyle(r,3,VERY_LIGHT_GREY,True)
2200-
SpinRBs.SetCellTextColour(r,3,VERY_LIGHT_GREY)
2177+
SpinRBs.SetCellStyle(r,0,VERY_LIGHT_GREY,True) # if not spinRBTable.GetValue(r,2):
2178+
# SpinRBs.SetReadOnly(r,3,True)
2179+
# SpinRBs.SetCellStyle(r,3,VERY_LIGHT_GREY,True)
2180+
# SpinRBs.SetCellTextColour(r,3,VERY_LIGHT_GREY)
2181+
22012182
SpinRBs.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
22022183
SpinRBs.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
22032184
G2frame.dataWindow.RestraintEdit.Enable(id=G2G.wxID_RESTDELETE,enable=True)

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