Changeset 3554

Timestamp:

Aug 6, 2018 8:27:37 AM (4 years ago)

Author:

vondreele

Message:

add volume & space group defaults to Unit cell controls defaults

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (6 diffs)

trunk/GSASIIdataGUI.py

@@ -7875 +7875 @@
         data = G2frame.GPXtree.GetItemPyData(item)
         if not data:
-            data.append([0,0.0,4,25.0,0,'P1',1.,1.,1.,90.,90.,90.]) #zero error flag, zero value, max Nc/No, start volume
+            data.append([0,0.0,4,25.0,0,'P1',1.,1.,1.,90.,90.,90.,1.,'P 1']) #zero error flag, zero value, max Nc/No, start volume
             data.append([0,0,0,0,0,0,0,0,0,0,0,0,0,0])      #Bravais lattice flags
             data.append([])                                 #empty cell list

trunk/GSASIIphsGUI.py

@@ -413 +413 @@
                     caption='Bilbao MAXMAGN error',style=wx.ICON_EXCLAMATION)
                 return
-            dlg = G2G.MultiFloatDialog(self,title='Propagation vector',prompts=['kx','ky','kz'],
+            dlg = G2G.MultiFloatDialog(self,title='Propagation vector',prompts=[' kx',' ky',' kz'],
                     values=self.kvec,limits=[[0.,1.],[0.,1.],[0.,1.]],formats=['%4.1f','%4.1f','%4.1f'])
             if dlg.ShowModal() == wx.ID_OK:

trunk/GSASIIpwdGUI.py

@@ -2767 +2767 @@
         elif controls[5] in ['C2/m','P2/m']:
             controls[9] = controls[11] = 90.  # b unique
-        if len(controls) < 13: controls.append(0)
+#        if len(controls) < 13: controls.append(0)
         controls[12] = G2lat.calc_V(G2lat.cell2A(controls[6:12]))
         return ibrav
@@ -3020 +3020 @@
         controls[4] = 1
         controls[5] = bravaisSymb[cell[0]]
-        controls[6:12] = cell[1:8]
+        controls[6:13] = cell[1:8]
         controls[12] = G2lat.calc_V(G2lat.cell2A(controls[6:12]))
         controls[13] = spaceGroups[bravaisSymb.index(controls[5])]
@@ -3044 +3044 @@
         controls[5] = (SGData['SGLatt']+SGData['SGLaue']).replace('-','')
         if 'R' in controls[5]: controls[5] = 'R3-H'
-        controls[6:12] = Cell[1:8]
+        controls[6:13] = Cell[1:8]
         controls[13] = SGData['SpGrp']
-        G2frame.GPXtree.SetItemPyData(UnitCellsId,[controls,bravais,cells,dmin,ssopt])
+#        G2frame.GPXtree.SetItemPyData(UnitCellsId,[controls,bravais,cells,dmin,ssopt])
         G2frame.dataWindow.RefineCell.Enable(True)
+        OnHklShow(None)
         wx.CallAfter(UpdateUnitCellsGrid,G2frame,data)
         
@@ -3062 +3063 @@
         controls[5] = (SGData['SGLatt']+SGData['SGLaue']).replace('-','')
         if 'R' in controls[5]: controls[5] = 'R3-H'
-        controls[6:12] = Cell[1:8]
+        controls[6:13] = Cell[1:8]
         controls[13] = SGData['SpGrp']
-        G2frame.GPXtree.SetItemPyData(UnitCellsId,[controls,bravais,cells,dmin,ssopt])
+#        G2frame.GPXtree.SetItemPyData(UnitCellsId,[controls,bravais,cells,dmin,ssopt])
         G2frame.dataWindow.RefineCell.Enable(True)
+        OnHklShow(None)
         wx.CallAfter(UpdateUnitCellsGrid,G2frame,data)
                 
@@ -3336 +3338 @@
         newSpGrp = ''
         BNSlatt = ''
+        E,SGData = G2spc.SpcGroup(controls[13])
         phase = {'General':{'Name':'','Type':Type,'Cell':['',]+controls[6:13],'SGData':SGData}}
         dlg = G2phsG.TransformDialog(G2frame,phase,Trans,Uvec,Vvec,ifMag,newSpGrp,BNSlatt)
@@ -3374 +3377 @@
         
     controls,bravais,cells,dminx,ssopt = data
-    if len(controls) < 13:              #add cell volume if missing
+    if len(controls) < 13:              #add cell volume & space group if missing
         controls.append(G2lat.calc_V(G2lat.cell2A(controls[6:12])))
-    if len(controls) < 14:              #add space group used in indexing
         controls.append(spaceGroups[bravaisSymb.index(controls[5])])
+    controls,bravais,cells,dminx,ssopt = data
     SGData = ssopt.get('SGData',G2spc.SpcGroup(controls[13])[1])
     G2frame.GPXtree.SetItemPyData(UnitCellsId,data)            #update with volume