Changeset 4855 for trunk

Timestamp:

Mar 18, 2021 1:27:55 PM (2 years ago)

Author:

vondreele

Message:

Add new option to AtomModify? in G2phsGUI - 'Uij' - converts Uiso to Uij & sets I/A to 'A'

File:

• trunk/GSASIIphsGUI.py (modified) (3 diffs)

trunk/GSASIIphsGUI.py

@@ -3922 +3922 @@
         colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
         ci = colLabels.index('I/A')
-        choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
+        choices = ['Type','Name','x','y','z','frac','I/A','Uiso','Uij']
         if generalData['Type'] == 'magnetic':
             choices += ['Mx','My','Mz',]
@@ -3931 +3931 @@
             sel = dlg.GetSelection()
             parm = choices[sel]
-            cid = colLabels.index(parm)
+            cid = -1
+            if parm != 'Uij':
+                cid = colLabels.index(parm)
         dlg.Destroy()
         if parm in ['Type']:
@@ -4000 +4002 @@
                 FillAtomsGrid(Atoms)
             dlg.Destroy()
+        elif parm == 'Uij':
+            limits = [0.,0.25]
+            val = 0.01
+            dlg = G2G.SingleFloatDialog(G2frame,'Convert Uiso to Uij','Enter default for Uiso'+parm,val,limits)
+            if dlg.ShowModal() == wx.ID_OK:
+                parm = dlg.GetValue()
+                for r in indx:                        
+                    if not Atoms.IsReadOnly(r,0):   #not if in RB!
+                        atomData[r][ci] = 'A'
+                        sytsym = atomData[r][cs]
+                        CSI = G2spc.GetCSuinel(sytsym)
+                        if atomData[r][ci+1] > 0.:
+                            atomData[r][ci+2:ci+8] = atomData[r][ci+1]*np.array(CSI[3])
+                        else:
+                            atomData[r][ci+2:ci+8] = parm*np.array(CSI[3])                            
+                SetupGeneral()
+                FillAtomsGrid(Atoms)
+            dlg.Destroy()
+            
         elif parm in ['x','y','z']:
             limits = [-1.,1.]