add logging and plotting by refinemenrt of selected parameters as per #288

Author: briantoby

GSASII/GSASIIctrlGUI.py

@@ -1292,11 +1292,18 @@ def popupSelector(self,event):
             for i in self.choiceDict: self.choiceDict[i] = False
             self.choiceDict[self.choices[new]] = True
             self.selected[new] = True
-        elif self.choices[0] == "all":
-            # special handling when 1st item is all: turn on everything
-            # when all is selected.
-            if new == 0:
-                self.selected[:] = [False] + (len(self.selected)-1)*[True]
+#        elif self.choices[0] == "all":
+#            # special handling when 1st item is all: turn on everything
+#            # when all is selected.
+#            if new == 0:
+#                self.selected[:] = [False] + (len(self.selected)-1)*[True]
+#                if self.choices[-1] == "(clear)":
+#                    self.selected[-1] = [False]
+#        elif self.choices[-1] == "(clear)":
+#            # special handling when last item is all: clear off everything
+#            # when that is selected.
+#            if new == len:
+#                self.selected[:] = (len(self.selected))*[False]
 
         menu.Destroy()
         if self.OnChange: wx.CallAfter(self.OnChange,**self.kw)
@@ -5009,6 +5016,9 @@ def _onClose(self,event):
         self.EndModal(wx.ID_CANCEL)
 
 class VirtualVarBox(wx.ListCtrl):
+    '''This is used to construct the parameter list display for viewing
+    least squares parameters
+    '''
     def __init__(self, parent):
         self.parmWin = parent
         #patch (added Oct 2020) convert variable names for parm limits to G2VarObj
@@ -5020,8 +5030,8 @@ def __init__(self, parent):
             )
 
         for i,(lbl,wid) in enumerate(zip(
-                ('#', "Parameter", "Ref", "Value", "Min", "Max", "Explanation"),
-                (40 , 125        , 30    ,  100   ,  75  ,  75  , 700),)):
+                ('#', "Parameter", "Ref", 'Log', "Value", "Min", "Max", "Explanation"),
+                (40 , 125        , 30    ,  30 ,   75   ,  75  ,  75  , 700),)):
             self.InsertColumn(i, lbl)
             self.SetColumnWidth(i, wid)
 
@@ -5034,6 +5044,7 @@ def __init__(self, parent):
         self.attr1.SetBackgroundColour((255,255,150))
 
         self.Bind(wx.EVT_LIST_ITEM_SELECTED, self.OnRowSelected)
+        self.Bind(wx.EVT_LIST_ITEM_RIGHT_CLICK, self.OnRowRightClick)
 
     def SetContents(self,parent):
         self.varList = []
@@ -5055,6 +5066,30 @@ def SetContents(self,parent):
         #oldlen = self.GetItemCount()
         self.SetItemCount(len(self.varList))
 
+    def OnRowRightClick(self, event, row=None):
+        '''This adds or removes a variable from the list of logged 
+        paremeters.
+
+        When a row is right-clicked this seems to be called twice, once 
+        event.GetIndex() of -1, then OnRowSelected is called and then this 
+        is called again, but where event.GetIndex() is the row that was 
+        selected.
+        '''
+        def RightClickClear():
+            self.RightClick = False
+        row = event.GetIndex()
+        self.RightClick = True   # inhibit use of OnRowSelected
+        if row < 0: return
+        var = self.varList[row]
+        self.parmWin.Controls['LoggedVars'] = self.parmWin.Controls.get('LoggedVars',[])
+        if var in self.parmWin.Controls['LoggedVars']:
+            self.parmWin.Controls['LoggedVars'].remove(var)
+        else:
+            self.parmWin.Controls['LoggedVars'].append(var)
+        if GSASIIpath.GetConfigValue('debug'): print(self.parmWin.Controls['LoggedVars'])
+        self.parmWin.SendSizeEvent()  # redraws the window
+        wx.CallAfter(RightClickClear)
+
     def OnRowSelected(self, event, row=None):
         'Creates an edit window when a parameter is selected'
         def ResetFrozen(event):
@@ -5140,6 +5175,10 @@ def SetWildAfter(d,name,wname,mode):
             self.OnRowSelected(None, row)
 
         # start of OnRowSelected
+        if getattr(self,'RightClick',False):   # ignore calls generated by right-click
+            self.RightClick = False
+            return
+        self.RightClick = False
         if event is not None:
             row = event.Index
         elif row is None:
@@ -5219,18 +5258,18 @@ def SetWildAfter(d,name,wname,mode):
                 subSizer.Add(wx.StaticText(dlg,wx.ID_ANY,'Minimum limit'),0,wx.CENTER)
                 subSizer.Add(ValidatedTxtCtrl(dlg,self.parmWin.Controls['parmMinDict'],n,nDig=(10,2,'g')),0,WACV)
                 delMbtn = wx.Button(dlg, wx.ID_ANY,'Delete',style=wx.BU_EXACTFIT)
-                subSizer.Add((5,-1),0,WACV)
+                subSizer.Add((5,-1))
                 subSizer.Add(delMbtn,0,WACV)
                 delMbtn.Bind(wx.EVT_BUTTON, delM)
                 if name.split(':')[1]:             # is this using a histogram?
-                    subSizer.Add((5,-1),0,WACV)
+                    subSizer.Add((5,-1))
                     wild = wx.CheckBox(dlg,wx.ID_ANY,label='Match all histograms ')
                     wild.SetValue(str(n).split(':')[1] == '*')
                     wild.Bind(wx.EVT_CHECKBOX,SetWild)
                     wild.hist = True
                     subSizer.Add(wild,0,WACV)
                 elif len(name.split(':')) > 3:
-                    subSizer.Add((5,-1),0,WACV)
+                    subSizer.Add((5,-1))
                     wild = wx.CheckBox(dlg,wx.ID_ANY,label='Match all atoms ')
                     wild.SetValue(str(n).split(':')[3] == '*')
                     wild.Bind(wx.EVT_CHECKBOX,SetWild)
@@ -5249,27 +5288,49 @@ def SetWildAfter(d,name,wname,mode):
                 subSizer.Add(wx.StaticText(dlg,wx.ID_ANY,'Maximum limit'),0,wx.CENTER)
                 subSizer.Add(ValidatedTxtCtrl(dlg,self.parmWin.Controls['parmMaxDict'],n,nDig=(10,2,'g')),0,WACV)
                 delMbtn = wx.Button(dlg, wx.ID_ANY,'Delete',style=wx.BU_EXACTFIT)
-                subSizer.Add((5,-1),0,WACV)
+                subSizer.Add((5,-1))
                 subSizer.Add(delMbtn,0,WACV)
                 delMbtn.Bind(wx.EVT_BUTTON, delM)
                 delMbtn.max = True
                 if name.split(':')[1]:             # is this using a histogram?
-                    subSizer.Add((5,-1),0,WACV)
+                    subSizer.Add((5,-1))
                     wild = wx.CheckBox(dlg,wx.ID_ANY,label='Match all histograms ')
                     wild.SetValue(str(n).split(':')[1] == '*')
                     wild.Bind(wx.EVT_CHECKBOX,SetWild)
                     wild.max = True
                     wild.hist = True
                     subSizer.Add(wild,0,WACV)
                 elif len(name.split(':')) > 3:
-                    subSizer.Add((5,-1),0,WACV)
+                    subSizer.Add((5,-1))
                     wild = wx.CheckBox(dlg,wx.ID_ANY,label='Match all atoms ')
                     wild.SetValue(str(n).split(':')[3] == '*')
                     wild.Bind(wx.EVT_CHECKBOX,SetWild)
                     wild.max = True
                     subSizer.Add(wild,0,WACV)
                 mainSizer.Add(subSizer,0)
 
+        self.parmWin.Controls['LoggedVars'] = self.parmWin.Controls.get('LoggedVars',[])
+        def LogLblButton(button):
+            if name in self.parmWin.Controls['LoggedVars']:
+                lbl = 'Remove from Logging'
+            else:
+                lbl = 'Log var'
+            button.SetLabel(lbl)
+        def LogAddRemove(event):
+            if name in self.parmWin.Controls['LoggedVars']:
+                self.parmWin.Controls['LoggedVars'].remove(name)
+            else:
+                self.parmWin.Controls['LoggedVars'].append(name)
+            LogLblButton(event.GetEventObject())
+            dlg.Layout()
+            self.parmWin.SendSizeEvent()            
+
+        mainSizer.Add((-1,10))
+        addbtn = wx.Button(dlg, wx.ID_ANY,'')
+        LogLblButton(addbtn)
+        addbtn.Bind(wx.EVT_BUTTON, LogAddRemove)
+        mainSizer.Add(addbtn,0)
+
         btnsizer = wx.StdDialogButtonSizer()
         OKbtn = wx.Button(dlg, wx.ID_OK)
         OKbtn.SetDefault()
@@ -5310,6 +5371,18 @@ def OnGetItemText(self, item, col):
                 return "C"
             return ""
         elif col == 3:
+            logged = self.parmWin.Controls.get('LoggedVars',[])
+            if GSASIIpath.GetConfigValue('LogAllVars') and not logged:
+                if name in self.parmWin.varyList:
+                    if self.parmWin.varyList.index(name) < 50:
+                        return 'A'
+                    else:
+                        return ' '
+                return ' '
+            elif name in logged:
+                return 'Y'
+            return 'N'
+        elif col == 4:
             if atmParNam: name = atmParNam
             try:
                 value = G2fil.FormatSigFigs(self.parmWin.parmDict[name])
@@ -5318,8 +5391,8 @@ def OnGetItemText(self, item, col):
             except TypeError:
                 value = str(self.parmWin.parmDict[name])+' -?' # unexpected
             return value
-        elif col == 4 or col == 5: # min/max value
-            if col == 4: # min
+        elif col == 5 or col == 6: # min/max value
+            if col == 5: # min
                 d = self.parmWin.Controls['parmMinDict']
             else:
                 d = self.parmWin.Controls['parmMaxDict']
@@ -5329,7 +5402,7 @@ def OnGetItemText(self, item, col):
                 return G2fil.FormatSigFigs(val,8)
             except TypeError:
                 return "?"
-        elif col == 6:
+        elif col == 7:
             v = G2obj.getVarDescr(name)
             if v is not None and v[-1] is not None:
                 txt = G2obj.fmtVarDescr(name)

GSASII/GSASIIdataGUI.py

@@ -5559,6 +5559,12 @@ def OnRefine(self,event):
                 if dlg2.ShowModal() == wx.ID_OK:
                     self.reloadFromGPX(rtext,Rvals)
                     G2IO.LogCellChanges(self)
+                    if Rvals.get('LoggedVals'):
+                        txt = ''
+                        for p,v in Rvals['LoggedVals'].items():
+                            if txt: txt += ', '
+                            txt += (f'{p} : {v:.7g}')
+                        self.AddToNotebook(txt,'VALS',False)
                 if refPlotUpdate:
                     refPlotUpdate({},restore=True)
                     refPlotUpdate = None
@@ -7507,7 +7513,6 @@ def readFromFile(reader):
         return f'from {reader.formatName} file'
 
 ####  Notebook Tree Item editor ##############################################
-NBinfo = {}
 def UpdateNotebook(G2frame,data):
     '''Called when the data tree notebook entry is selected. Allows for
     editing of the text in that tree entry
@@ -7532,42 +7537,82 @@ def OnSaveNotebook(event):
         filename = os.path.join(G2frame.dirname,filename)
         with open(filename,'w') as fp:
             fp.write(textBox.GetText())
-        print(f'Notebook contents written into {filename}')
+        G2G.G2MessageBox(G2frame,
+                    f'Displayed notebook contents written into {filename}',
+                    'file written')
+
     def onPlotNotebook():
-        'Locate R values from the Notebook and plot them'
-        NBinfo['plotLbl']
-        if NBinfo['plotLbl']['GOF']:
-            target = 'GOF'
-        elif NBinfo['plotLbl']['Rw']:
-            target = 'Rw'
+        'Locate values from the Notebook and plot them'
+        if NBplotLbl['GOF'] or NBplotLbl['Rw']:
+            if NBplotLbl['GOF']:
+                target = 'GOF'
+            elif NBplotLbl['Rw']:
+                target = 'Rw'
+            vals = []
+            for i,l in enumerate(data):
+                ls = l.split()
+                if len(ls) < 1: # empty line
+                    continue
+                elif '[' not in ls[0] or '[REF]' in ls[0]:
+                    if target not in l: continue
+                    try:
+                        vals.append(float(l.split(target)[1].split(',')[0].replace('=','').replace('%','')))
+                    except:
+                        continue
+            X = np.arange(len(vals))
+            Y = np.array(vals)
         else:
-            G2frame.G2plotNB.Delete('fit results')
-            return
-        vals = []
-        for i,l in enumerate(data):
-            ls = l.split()
-            if len(ls) < 1: # empty line
-                continue
-            elif '[' not in ls[0] or '[REF]' in ls[0]:
-                if target not in l: continue
+            # find what we are plotting if not Rw or GOF
+            for i,j in NBplotLbl.items():
+                if j:
+                 target = i
+                 break
+            else:
+                target = 'none'
+            if target == 'none':
+                G2frame.G2plotNB.Delete('fit results')
+                return
+            c = 0
+            vals = []
+            pos = []
+            for l in data:
+                if '[REF]' in l: c += 1
+                if '[VALS]' not in l: continue
+                v = {i.split(' : ')[0].strip() : i.split(' : ')[1]
+                            for i in l[6:].split(',')}
+                if target not in v: continue
                 try:
-                    vals.append(float(l.split(target)[1].split(',')[0].replace('=','').replace('%','')))
+                    vals.append(float(v[target]))
+                    pos.append(c)
                 except:
-                    continue
-        Y = np.array(vals)
-        XY = [np.arange(len(Y)),Y]
-        G2plt.PlotXY(G2frame,[XY,],Title='fit results',labelX='seq',labelY=target,lines=True)
+                    pass
+            X = np.array(pos)
+            Y = np.array(vals)
+        if len(Y) == 0:
+            G2G.G2MessageBox(G2frame,'There are no values to plot','No points')
+            return
+        elif len(Y) == 1:
+            G2G.G2MessageBox(G2frame,'There is only one value to plot','One point')
+            return
+        XY = [X,Y]
+        G2plt.PlotXY(G2frame,[XY,],Title='fit results',newPlot=True,
+                         labelX='seq',labelY=target,lines=True)
     ##### === UpdateNotebook starts here
-    filterLbls = ['all',
+    filterLbls = ['all', # must be 1st
                       'Timestamps','Refinement results','Variables',
                       'Comments','Charge flip','Fourier','Peak fit',
                       'Constraints','Restraints','Rigid Bodies',
-                      'Cell params','GSAS-II version #']
-    filterPrefix = ['',
+                      'Cell params','GSAS-II version #','Logged vars',
+                      '(clear)' # must be last
+                      ]
+    filterPrefix = ['',  # should match filterLbls
                         'TS', 'REF','VARS',
                         'CM', 'CF', 'FM', 'PF',
                         'CNSTR','RSTR','RB',
-                        'CEL','VER']
+                        'CEL','VER','VALS',
+                        ' ']
+    G2frame.G2plotNB.Delete('fit results') # clear any old plot since we
+                                           # start out with None selected
     cId = GetGPXtreeItemId(G2frame,G2frame.root, 'Controls')
     if cId:
         controls = G2frame.GPXtree.GetItemPyData(cId)
@@ -7598,17 +7643,38 @@ def onPlotNotebook():
     botSizer.Add(G2G.EnumSelector(parent,controls['Notebook'],
                          'order',['oldest-1st','newest-1st'],[False,True],
                          OnChange=onUpdateWindow))
-    controls['Notebook']['filterSel'] = controls['Notebook'].get(
-        'filterSel',[False]+(len(filterLbls)-1)*[True])
-    NBinfo['plotLbl'] = NBinfo.get('plotLbl',{'none':True,'Rw':False,'GOF':False})
-    for i in range(len(filterPrefix)-len(controls['Notebook']['filterSel'])):
-        controls['Notebook']['filterSel'] += [True]    # pad list if needed
+    # initize filter settings on 1st use
+    controls['Notebook']['filterSel'] = controls['Notebook'].get('filterSel',[])
+    # initialize if list has changed or this is new
+    if len(controls['Notebook']['filterSel']) != len(filterLbls):
+        controls['Notebook']['filterSel'] = [False]+(len(filterLbls)-1)*[True]
+        controls['Notebook']['filterSel'][filterPrefix.index('VER')] = False
+        controls['Notebook']['filterSel'][filterPrefix.index('VALS')] = False
+        controls['Notebook']['filterSel'][filterPrefix.index(' ')] = False
+    # set all if all selected
+    if controls['Notebook']['filterSel'][0]:
+        controls['Notebook']['filterSel'] = [True for i in controls['Notebook']['filterSel']]
+        controls['Notebook']['filterSel'][0] = False
+        controls['Notebook']['filterSel'][-1] = False
+    # reset all if (clear) selected
+    elif controls['Notebook']['filterSel'][-1]:
+        controls['Notebook']['filterSel'] = [False for i in controls['Notebook']['filterSel']]
+    # find recorded parameters
+    v = []
+    for l in data:
+        if '[VALS]' not in l: continue
+        v += [i.split(' : ')[0].strip()  for i in l[6:].split(',') if i.strip()]
+    plotable = ['Rw','GOF']
+    plotable += sorted(list(set(v)))
+    NBplotLbl = {'none':True}
+    NBplotLbl.update(dict.fromkeys(plotable,False))
     botSizer.Add((20,-1))
     fBtn = G2G.popupSelectorButton(parent,'Set filters',
-                        filterLbls,controls['Notebook']['filterSel'],
+                        filterLbls,
+                        controls['Notebook']['filterSel'],
                         OnChange=onUpdateWindow)
     botSizer.Add(fBtn,0,WACV)
-    fBtn = G2G.popupSelectorButton(parent,'Plot',choiceDict=NBinfo['plotLbl'],
+    fBtn = G2G.popupSelectorButton(parent,'Plot',choiceDict=NBplotLbl,
                         OnChange=onPlotNotebook)
     botSizer.Add((20,-1))
     botSizer.Add(fBtn,0,WACV)

GSASII/GSASIIstrMain.py

@@ -641,6 +641,15 @@ def Refine(GPXfile,dlg=None,makeBack=True,refPlotUpdate=None,newLeBail=False,all
 
     # document the refinement further: RB, constraints, restraints, what's varied
     Rvals['varyList'] = 'Varied: ' + ', '.join(varyList)
+    newValDict = {}
+    if Controls.get('LoggedVars'): # parameter logging
+        newValDict = {i:float(parmDict[i]) for i in
+                          sorted(Controls['LoggedVars'])
+                          if i in parmDict}
+    elif GSASIIpath.GetConfigValue('LogAllVars'):
+        newValDict = {i:float(parmDict[i]) for c,i in enumerate(varyList)
+                          if c<50 and i in parmDict}
+    if newValDict: Rvals['LoggedVals'] = newValDict
     s = G2mv.VarRemapSumm()
     if s: Rvals['contrSumm'] = f'Constraints: {s}'
     Rvals['restrSumm'] = G2stIO.SummRestraints(restraintDict)