Changeset 2659 for trunk/GSASIIgrid.py

Timestamp:

Jan 24, 2017 1:58:38 PM (6 years ago)

Author:

vondreele

Message:

make lab data (2 x-ray wavelengths) instrument default 'Bragg-Brentano', all others 'Debye-Scherrer'
refactor PDF stuff to show PDF Controls & (new) PDF Peaks on G2 tree (removing I(Q)...).
Old gpx files with I(Q)... updated automatically to new scheme
Add new tree item for PDF Peaks - does nothing yet.
Fix FWHM calc for TOF so bins/FWHM on peak fitting make sense.

File:

• trunk/GSASIIgrid.py (modified) (4 diffs)

trunk/GSASIIgrid.py

@@ -149 +149 @@
 ] = [wx.NewId() for item in range(5)]
 
-[ wxID_PDFCOPYCONTROLS, wxID_PDFSAVECONTROLS, wxID_PDFLOADCONTROLS, 
-    wxID_PDFCOMPUTE, wxID_PDFCOMPUTEALL, wxID_PDFADDELEMENT, wxID_PDFDELELEMENT, #wxID_PDFOPT, 
-] = [wx.NewId() for item in range(7)]
+[ wxID_PDFCOPYCONTROLS, wxID_PDFSAVECONTROLS, wxID_PDFLOADCONTROLS, wxID_PDFCOMPUTE, wxID_PDFCOMPUTEALL, 
+    wxID_PDFADDELEMENT, wxID_PDFDELELEMENT, wxID_PDFPKSFIT,wxID_PDFPKSFITALL,wxID_PDFCOPYPEAKS,
+] = [wx.NewId() for item in range(10)]
 
 [ wxID_MCRON,wxID_MCRLIST,wxID_MCRSAVE,wxID_MCRPLAY,
@@ -2180 +2180 @@
 #            text='Optimize corrections for r<Rmin section of current G(r)')
         self.PostfillDataMenu()
+        
+        # PDF / PDF Peaks
+        self.PDFPksMenu = wx.MenuBar()
+        self.PrefillDataMenu(self.PDFPksMenu)
+        self.PDFPksEdit = wx.Menu(title='')
+        self.PDFPksMenu.Append(menu=self.PDFPksEdit, title='PDF Peaks')
+        self.PDFPksEdit.Append(help='Fit PDF peaks', id=wxID_PDFPKSFIT, kind=wx.ITEM_NORMAL,
+            text='Fit Peaks')
+        self.PDFPksEdit.Append(help='Fit all PDF peaks', id=wxID_PDFPKSFITALL, kind=wx.ITEM_NORMAL,
+            text='Fit all PDF peakss')
+        self.PDFPksEdit.Append(help='Copy PDF peaks', id=wxID_PDFCOPYPEAKS, kind=wx.ITEM_NORMAL,
+            text='Copy peaks')
+        
+        self.PostfillDataMenu()
+
         
         # Phase / General tab
@@ -4567 +4582 @@
             data = G2frame.PatternTree.GetItemPyData(GetPatternTreeItemId(G2frame,item,'PDF Controls'))
             G2pdG.UpdatePDFGrid(G2frame,data)
-            G2plt.PlotISFG(G2frame,plotType='S(Q)')
+            G2plt.PlotISFG(G2frame,data,plotType='G(R)')
         elif G2frame.PatternTree.GetItemText(item) == 'Phases':
             G2frame.dataFrame.setSizePosLeft(defWid)
             wx.TextCtrl(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize(),
                 value='Select one phase to see its parameters')            
-    elif 'I(Q)' in G2frame.PatternTree.GetItemText(item):
-        for i in G2frame.ExportPDF: i.Enable(True) # this should be done on .gpx load; is done on OnMakePDFs (GSASII.py)
+    elif G2frame.PatternTree.GetItemText(item) == 'PDF Peaks':
         G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
+        peaks = G2frame.PatternTree.GetItemPyData(GetPatternTreeItemId(G2frame,G2frame.PatternId,'PDF Peaks'))
         data = G2frame.PatternTree.GetItemPyData(GetPatternTreeItemId(G2frame,G2frame.PatternId,'PDF Controls'))
-        G2pdG.UpdatePDFGrid(G2frame,data)
-        G2plt.PlotISFG(G2frame,plotType='I(Q)',newPlot=True)
-    elif 'S(Q)' in G2frame.PatternTree.GetItemText(item):
-        for i in G2frame.ExportPDF: i.Enable(True) # this should be done on .gpx load; is done on OnMakePDFs (GSASII.py)
-        G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
-        data = G2frame.PatternTree.GetItemPyData(GetPatternTreeItemId(G2frame,G2frame.PatternId,'PDF Controls'))
-        G2pdG.UpdatePDFGrid(G2frame,data)
-        G2plt.PlotISFG(G2frame,plotType='S(Q)',newPlot=True)
-    elif 'F(Q)' in G2frame.PatternTree.GetItemText(item):
-        for i in G2frame.ExportPDF: i.Enable(True) # this should be done on .gpx load; is done on OnMakePDFs (GSASII.py)
-        G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
-        data = G2frame.PatternTree.GetItemPyData(GetPatternTreeItemId(G2frame,G2frame.PatternId,'PDF Controls'))
-        G2pdG.UpdatePDFGrid(G2frame,data)
-        G2plt.PlotISFG(G2frame,plotType='F(Q)',newPlot=True)
-    elif 'G(R)' in G2frame.PatternTree.GetItemText(item):
-        for i in G2frame.ExportPDF: i.Enable(True) # this should be done on .gpx load; is done on OnMakePDFs (GSASII.py)
-        G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
-        data = G2frame.PatternTree.GetItemPyData(GetPatternTreeItemId(G2frame,G2frame.PatternId,'PDF Controls'))
-        G2pdG.UpdatePDFGrid(G2frame,data)
-        G2plt.PlotISFG(G2frame,plotType='G(R)',newPlot=True)            
+        G2pdG.UpdatePDFPeaks(G2frame,peaks,data)
+        G2plt.PlotISFG(G2frame,data,plotType='G(R)',newPlot=True,peaks=peaks)            
     elif G2frame.PatternTree.GetItemText(item) == 'PDF Controls':
         for i in G2frame.ExportPDF: i.Enable(True) # this should be done on .gpx load; is done on OnMakePDFs (GSASII.py)
@@ -4602 +4599 @@
         data = G2frame.PatternTree.GetItemPyData(item)
         G2pdG.UpdatePDFGrid(G2frame,data)
-        G2plt.PlotISFG(G2frame,plotType='I(Q)')
-        G2plt.PlotISFG(G2frame,plotType='S(Q)')
-        G2plt.PlotISFG(G2frame,plotType='F(Q)')
-        G2plt.PlotISFG(G2frame,plotType='G(R)')
+        G2plt.PlotISFG(G2frame,data,plotType='I(Q)')
+        G2plt.PlotISFG(G2frame,data,plotType='S(Q)')
+        G2plt.PlotISFG(G2frame,data,plotType='F(Q)')
+        G2plt.PlotISFG(G2frame,data,plotType='G(R)')
     elif G2frame.PatternTree.GetItemText(parentID) == 'Phases':
         data = G2frame.PatternTree.GetItemPyData(item)