Changeset 5084

Timestamp:

Nov 14, 2021 11:20:38 AM (6 months ago)

Author:

toby

Message:

update PWDR help btn formatting; compute changes to peak values immediately (as was already done for bkg); commented out Laue fitting work in progress

Location:

trunk

Files:

• GSASIIpwd.py (modified) (9 diffs)
• GSASIIpwdGUI.py (modified) (19 diffs)

trunk/GSASIIpwd.py

@@ -1355 +1355 @@
 instrument parameters to be refined. When peakInstPrmMode=False, the instrument
 parameters are not used and cannot be refined. 
-The default is peakFitMode=True.
+The default is peakFitMode=True. This is changed only in 
+:func:`setPeakInstPrmMode`, which is called only from :mod:`GSASIIscriptable`.
 '''
 
@@ -1363 +1364 @@
     unless the individual parameter is refined. If normal=False, 
     peak widths are used as supplied for each peak. 
+    At present this is called only in G2scriptable.
 
     Note that normal=True unless this routine is called. Also, 
@@ -1374 +1376 @@
 
 def getPeakProfile(dataType,parmDict,xdata,fixback,varyList,bakType):
-    '''Computes the profile for a powder pattern for single peak fitting
+    '''Computes the profiles from multiple peaks for individual peak fitting
+    for powder patterns. 
     NB: not used for Rietveld refinement
     '''
@@ -1964 +1967 @@
     InstPrint(Inst,sigDict)
     return True
-            
-def DoPeakFit(FitPgm,Peaks,Background,Limits,Inst,Inst2,data,fixback=None,prevVaryList=[],oneCycle=False,controls=None,wtFactor=1.0,dlg=None):
+
+def DoPeakFit(FitPgm,Peaks,Background,Limits,Inst,Inst2,data,fixback=None,prevVaryList=[],oneCycle=False,controls=None,wtFactor=1.0,dlg=None,noFit=False):
     '''Called to perform a peak fit, refining the selected items in the peak
     table as well as selected items in the background.
@@ -1992 +1995 @@
     :param wx.Dialog dlg: A dialog box that is updated with progress from the fit.
       Defaults to None, which means no updates are done.
+    :param bool noFit: When noFit is True, a refinement is not performed. Default
+      is False.
+
     '''
     def GetBackgroundParms(parmList,Background):
@@ -2233 +2239 @@
                 
     def devPeakProfile(values,xdata,ydata,fixback, weights,dataType,parmdict,varylist,bakType,dlg):
+        '''Computes a matrix where each row is the derivative of the calc-obs 
+        values (see :func:`errPeakProfile`) with respect to each parameter
+        in backVary,insVary,peakVary. Used for peak fitting.
+        '''
         parmdict.update(zip(varylist,values))
         return np.sqrt(weights)*getPeakProfileDerv(dataType,parmdict,xdata,fixback,varylist,bakType)
             
-    def errPeakProfile(values,xdata,ydata,fixback,weights,dataType,parmdict,varylist,bakType,dlg):        
+    def errPeakProfile(values,xdata,ydata,fixback,weights,dataType,parmdict,varylist,bakType,dlg):
+        '''Computes a vector with the weighted calc-obs values differences 
+        for peak fitting
+        '''
         parmdict.update(zip(varylist,values))
         M = np.sqrt(weights)*(getPeakProfile(dataType,parmdict,xdata,fixback,varylist,bakType)-ydata)
@@ -2247 +2260 @@
         return M
 
-    # beginning of DoPeakFit
+    #---- beginning of DoPeakFit ----------------------------------------------
     if controls:
         Ftol = controls['min dM/M']
@@ -2282 +2295 @@
                 raise Exception('Instrumental profile terms cannot be varied '+
                                     'after setPeakInstPrmMode(False) is used')
-    while True:
+    while not noFit:
         begin = time.time()
         values =  np.array(Dict2Values(parmDict, varyList))
@@ -2318 +2331 @@
                 break
     if dlg: dlg.Destroy()
-    sigDict = dict(zip(varyList,sig))
     yb[xBeg:xFin] = getBackground('',parmDict,bakType,dataType,x[xBeg:xFin],fixback[xBeg:xFin])[0]
     yc[xBeg:xFin] = getPeakProfile(dataType,parmDict,x[xBeg:xFin],fixback[xBeg:xFin],varyList,bakType)
     yd[xBeg:xFin] = y[xBeg:xFin]-yc[xBeg:xFin]
+    if noFit:
+        return
+    sigDict = dict(zip(varyList,sig))
     GetBackgroundParms(parmDict,Background)
     if bakVary: BackgroundPrint(Background,sigDict)

trunk/GSASIIpwdGUI.py

@@ -791 +791 @@
         if not G2frame.GSASprojectfile:            #force a save of the gpx file so SaveState can write in the same directory
             G2frame.OnFileSaveas(event)
-        wx.CallAfter(OnPeakFit,'LSQ')
+        FitPgm = 'LSQ'
+#        if data.get('FitPgm',0) == 1:
+#            FitPgm = 'LaueFringe'
+        wx.CallAfter(OnPeakFit,FitPgm)
         
     def OnOneCycle(event):
@@ -797 +800 @@
             reflGrid.HideCellEditControl()
             reflGrid.DisableCellEditControl()
-        wx.CallAfter(OnPeakFit,'LSQ',oneCycle=True)
+        FitPgm = 'LSQ'
+#        if data.get('FitPgm',0) == 1:
+#            FitPgm = 'LaueFringe'
+        wx.CallAfter(OnPeakFit,FitPgm,oneCycle=True)
         
     def OnSeqPeakFit(event):
@@ -825 +831 @@
         oneCycle = False
         FitPgm = 'LSQ'
+#        if data.get('FitPgm',0) == 1:
+#            FitPgm = 'LaueFringe'
         prevVaryList = []
         peaks = None
@@ -878 +886 @@
         G2plt.PlotPatterns(G2frame,plotType='PWDR')
         
-    def OnPeakFit(FitPgm,oneCycle=False):
+    def OnPeakFit(FitPgm,oneCycle=False,noFit=False):
         SaveState()
         controls = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,G2frame.root, 'Controls'))
@@ -896 +904 @@
         wtFactor = Pattern[0]['wtFactor']
         bxye = GetFileBackground(G2frame,data,background,scale=False)
-        dlg = wx.ProgressDialog('Residual','Peak fit Rwp = ',101.0, 
+#======================================================================
+#        print('Debug: reload G2pwd')  # TODO: remove me
+#        import imp
+#        imp.reload(G2pwd)
+#        # TODO: remove ^^^^
+#======================================================================
+        if noFit:
+            results = G2pwd.DoPeakFit(FitPgm,peaks['peaks'],background,limits,inst,inst2,data,bxye,[],oneCycle,controls,wtFactor,noFit=True)
+            G2plt.PlotPatterns(G2frame,plotType='PWDR')
+            return
+        dlg = wx.ProgressDialog('Residual','Peak fit Rwp = ',101.0,
+            parent=G2frame,
             style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_REMAINING_TIME|wx.PD_CAN_ABORT)
         screenSize = wx.ClientDisplayRect()
@@ -902 +921 @@
         if 50 < Size[0] < 500: # sanity check on size, since this fails w/Win & wx3.0
             dlg.SetSize((int(Size[0]*1.2),Size[1])) # increase size a bit along x
-            dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
+            dlg.CenterOnParent()
         try:
             results = G2pwd.DoPeakFit(FitPgm,peaks['peaks'],background,limits,inst,inst2,data,bxye,[],oneCycle,controls,wtFactor,dlg)
@@ -908 +927 @@
             text = 'Peak fit: Rwp=%.2f%% Nobs= %d Nparm= %d Npeaks= %d'%(results[3]['Rwp'],results[1][2]['fjac'].shape[1],len(results[0]),len(peaks['peaks']))
         finally:
-#            dlg.Destroy()
-            print ('finished')
+            dlg.Destroy()
         newpeaks = copy.copy(peaks)
         G2frame.GPXtree.SetItemPyData(G2gd.GetGPXtreeItemId(G2frame,PatternId, 'Peak List'),newpeaks)
@@ -1065 +1083 @@
                     for row in range(reflGrid.GetNumberRows()): data['peaks'][row][c]=False
             wx.CallAfter(UpdatePeakGrid,G2frame,data)
-                 
+
+    def updateMe(*args):
+        'Redraw the peak listings after the mode changes'
+        wx.CallAfter(UpdatePeakGrid,G2frame,data)
+
+    def RefreshPeakGrid(event):
+        'recompute & plot the peaks any time a value in the table is edited'
+        FitPgm = 'LSQ'
+#        if data.get('FitPgm',0) == 1:
+#            FitPgm = 'LaueFringe'
+        OnPeakFit(FitPgm,noFit=True)
+        
     #======================================================================
     # beginning of UpdatePeakGrid init
     #======================================================================
+#    data['FitPgm'] = data.get('FitPgm',0)
     G2frame.GetStatusBar().SetStatusText('Global refine: select refine column & press Y or N',1)
     G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.PeakMenu)
@@ -1100 +1130 @@
     Inst = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,PatternId, 'Instrument Parameters'))[0]
     for i in range(len(data['peaks'])): rowLabels.append(str(i+1))
+#    if data.get('FitPgm',0) == 1:
+#        colLabels = ['position','refine','intensity','refine','cells','refine']
+#        Types = [wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,
+#            wg.GRID_VALUE_FLOAT+':10,3',wg.GRID_VALUE_BOOL,
+#            wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL]
+#        # TODO: note gamma values can still be set as refined
+#    elif 'C' in Inst['Type'][0]:
     if 'C' in Inst['Type'][0]:
         colLabels = ['position','refine','intensity','refine','sigma','refine','gamma','refine']
@@ -1142 +1179 @@
     reflGrid.SetTable(G2frame.PeakTable, True)
     setBackgroundColors()                         
-#    reflGrid.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshPeakGrid)
+    reflGrid.Bind(wg.EVT_GRID_CELL_CHANGED, RefreshPeakGrid)
     reflGrid.Bind(wx.EVT_KEY_DOWN, KeyEditPeakGrid)
 #    reflGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, onCellListSClick)
@@ -1152 +1189 @@
     G2frame.reflGrid = reflGrid
     topSizer = wx.BoxSizer(wx.HORIZONTAL)
-    topSizer.Add((-1,-1),1,wx.EXPAND)
     topSizer.Add(wx.StaticText(G2frame.dataWindow,label='List of peaks to fit individually'),0,WACV)
     topSizer.Add((-1,-1),1,wx.EXPAND)    
     topSizer.Add(G2G.HelpButton(G2frame.dataWindow,helpIndex=G2frame.dataWindow.helpKey))
     mainSizer.Add(topSizer,0,wx.EXPAND)
-    mainSizer.Add(reflGrid)
+    G2G.HorizontalLine(mainSizer,G2frame.dataWindow)
+#    if 'C' in Inst['Type'][0]:
+#        topSizer = wx.BoxSizer(wx.HORIZONTAL)
+#        topSizer.Add(wx.StaticText(G2frame.dataWindow,label=' Fitting mode: '),0,WACV)
+#        pkType = G2G.G2ChoiceButton(G2frame.dataWindow,('Powder diffraction','Laue fringes'),
+#                    indLoc=data,indKey='FitPgm',
+#                    onChoice=updateMe)
+#        topSizer.Add(pkType)
+#        mainSizer.Add(topSizer)
+    mainSizer.Add(reflGrid,0,wx.ALL,10)
     G2frame.dataWindow.SetSizer(mainSizer)
     G2frame.dataWindow.SetDataSize()
@@ -1717 +1762 @@
     mainSizer = wx.BoxSizer(wx.VERTICAL)
     topSizer = wx.BoxSizer(wx.HORIZONTAL)
-    topSizer.Add((-1,-1),1,wx.EXPAND)
     topSizer.Add(wx.StaticText(G2frame.dataWindow,label='Background used in refinement'),0,WACV)
     # add help button to bring up help web page - at right side of window
@@ -1723 +1767 @@
     topSizer.Add(G2G.HelpButton(G2frame.dataWindow,helpIndex=G2frame.dataWindow.helpKey))
     mainSizer.Add(topSizer,0,wx.EXPAND)
+    G2G.HorizontalLine(mainSizer,G2frame.dataWindow)
     mainSizer.Add(BackSizer())
     mainSizer.Add((0,5),0)
@@ -1807 +1852 @@
         mainSizer = wx.BoxSizer(wx.VERTICAL)
         topSizer = wx.BoxSizer(wx.HORIZONTAL)
-        topSizer.Add((-1,-1),1,wx.EXPAND)
         topSizer.Add(wx.StaticText(G2frame.dataWindow,label=' Data range to be used in fits'),0,WACV)
         # add help button to bring up help web page - at right side of window
@@ -1813 +1857 @@
         topSizer.Add(G2G.HelpButton(G2frame.dataWindow,helpIndex=G2frame.dataWindow.helpKey))
         mainSizer.Add(topSizer,0,wx.EXPAND)
+        G2G.HorizontalLine(mainSizer,G2frame.dataWindow)
         mainSizer.Add((5,5))
         mainSizer.Add(LimitSizer())
@@ -2955 +3000 @@
     mainSizer = wx.BoxSizer(wx.VERTICAL)
     topSizer = wx.BoxSizer(wx.HORIZONTAL)
-    topSizer.Add((-1,-1),1,wx.EXPAND)
     topSizer.Add(wx.StaticText(G2frame.dataWindow,label=' Sample and Experimental Parameters'))
     # add help button to bring up help web page - at right side of window
@@ -2961 +3005 @@
     topSizer.Add(G2G.HelpButton(G2frame.dataWindow,helpIndex=G2frame.dataWindow.helpKey))
     mainSizer.Add(topSizer,0,wx.EXPAND)
+    G2G.HorizontalLine(mainSizer,G2frame.dataWindow)
     nameSizer = wx.BoxSizer(wx.HORIZONTAL)
     nameSizer.Add(wx.StaticText(G2frame.dataWindow,wx.ID_ANY,' Instrument Name '),0,WACV)
@@ -4428 +4473 @@
     mainSizer = wx.BoxSizer(wx.VERTICAL)
     topSizer = wx.BoxSizer(wx.HORIZONTAL)
-    topSizer.Add((-1,-1),1,wx.EXPAND)
     topSizer.Add(wx.StaticText(parent=G2frame.dataWindow,label='Indexing controls'),0,WACV)
     # add help button to bring up help web page - at right side of window
@@ -4434 +4478 @@
     topSizer.Add(G2G.HelpButton(G2frame.dataWindow,helpIndex=G2frame.dataWindow.helpKey))
     mainSizer.Add(topSizer,0,wx.EXPAND)
+    G2G.HorizontalLine(mainSizer,G2frame.dataWindow)
     mainSizer.Add((5,5),0)
     littleSizer = wx.FlexGridSizer(0,5,5,5)