Changeset 3258

Timestamp:

Feb 4, 2018 12:34:11 AM (5 years ago)

Author:

toby

Message:

Apply Dij values to lattice constants

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (4 diffs)
• GSASIIphsGUI.py (modified) (2 diffs)

trunk/GSASIIdataGUI.py

@@ -5166 +5166 @@
         self.DataEdit.Append(G2G.wxID_HKLFADD,'Add single crystal histograms','Select new single crystal histograms to be used for this phase')
         self.DataEdit.Append(G2G.wxID_DATADELETE,'Remove histograms','Remove histograms from use for this phase')
+        G2G.Define_wxId('wxID_DATADIJ')
+        self.DataEdit.Append(G2G.wxID_DATADIJ,'Apply Strain to Lattice Constants',
+                             'Shift cell by Dij of selected histogram')
         self.PostfillDataMenu()
             
@@ -6465 +6468 @@
         Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
         for phase in Phases:
-            print('Updating {} from histogram {}'.format(phase,histNames[sel]))
+            print('Updating {} from Seq. Ref. row {}'.format(phase,histNames[sel]))
             Phase = Phases[phase]
             General = Phase['General']
@@ -6473 +6476 @@
             pId = Phase['pId']
             pfx = str(pId)+'::'
-            if cell[0]:
-                A,sigA = G2stIO.cellFill(pfx,SGData,parmDict,{})
-                cell[1:7] = G2lat.A2cell(A)
-                cell[7] = G2lat.calc_V(A)
+            # there should not be any changes to the cell because those terms are not refined
+            A,sigA = G2stIO.cellFill(pfx,SGData,parmDict,{})
+            cell[1:7] = G2lat.A2cell(A)
+            cell[7] = G2lat.calc_V(A)
             textureData = General['SH Texture']    
             if textureData['Order']:
@@ -7028 +7031 @@
     #G2frame.dataDisplay.Refresh() # shows colored text on mac
     G2frame.dataWindow.SetDataSize()
-    
+
 ################################################################################
 #####  Main PWDR panel

trunk/GSASIIphsGUI.py

@@ -6692 +6692 @@
                 dlg.Destroy()
         wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
-                
+        
+    def OnDataApplyStrain(event):
+        SGData = data['General']['SGData']        
+        DijVals = data['Histograms'][G2frame.hist]['HStrain'][0][:]
+        # apply the Dij values to the reciprocal cell
+        newA = []
+        Dijdict = dict(zip(G2spc.HStrainNames(SGData),DijVals))
+        for Aij,lbl in zip(G2lat.cell2A(data['General']['Cell'][1:7]),
+                            ['D11','D22','D33','D12','D13','D23']):
+            newA.append(Aij + Dijdict.get(lbl,0.0))
+        # convert back to direct cell
+        data['General']['Cell'][1:7] = G2lat.A2cell(newA)
+        data['General']['Cell'][7] = G2lat.calc_V(newA)
+        # subtract the selected histograms Dij values from all for this phase
+        for hist in data['Histograms']:
+            for i,val in enumerate(DijVals):
+                data['Histograms'][hist]['HStrain'][0][i] -= val
+        # for hist in sorted(data['Histograms']): # list effective lattice constants applying Dij values
+        #     DijVals = data['Histograms'][hist]['HStrain'][0]
+        #     newA = []
+        #     Dijdict = dict(zip(G2spc.HStrainNames(SGData),DijVals))
+        #     for Aij,lbl in zip(G2lat.cell2A(data['General']['Cell'][1:7]),
+        #                     ['D11','D22','D33','D12','D13','D23']):
+        #         newA.append(Aij + Dijdict.get(lbl,0.0))
+        #     print(hist, G2lat.A2cell(newA)[:3], G2lat.calc_V(newA))
+        wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
+
 ################################################################################
 ##### Rigid bodies
@@ -8920 +8946 @@
         G2frame.Bind(wx.EVT_MENU, OnHklfAdd, id=G2G.wxID_HKLFADD)
         G2frame.Bind(wx.EVT_MENU, OnDataDelete, id=G2G.wxID_DATADELETE)
+        G2frame.Bind(wx.EVT_MENU, OnDataApplyStrain, id=G2G.wxID_DATADIJ)
         # Atoms
         FillSelectPageMenu(TabSelectionIdDict, G2frame.dataWindow.AtomsMenu)