Changeset 3212

Timestamp:

Jan 4, 2018 10:29:00 AM (5 years ago)

Author:

vondreele

Message:

fix problem of missing rd.MPhase in phase imports
work on display of gray phases & other magnetic symmetry info.

Location:

trunk

Files:

• GSASIIctrlGUI.py (modified) (2 diffs)
• GSASIIdataGUI.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (3 diffs)
• GSASIIspc.py (modified) (3 diffs)

trunk/GSASIIctrlGUI.py

@@ -3005 +3005 @@
         ncol = self.table[0].count(',')+1
         tableSizer = wx.FlexGridSizer(0,2*ncol+3,0,0)
-        for j,item in enumerate(self.table):
+        j = 0
+        for item in self.table:
+            if 'for' in item:
+                mainSizer.Add(tableSizer,0,wx.ALIGN_LEFT)
+                mainSizer.Add(wx.StaticText(self.panel,label=item),0,WACV)
+                tableSizer = wx.FlexGridSizer(0,2*ncol+3,0,0)
+                continue
             num,flds = item.split(')')
             tableSizer.Add(wx.StaticText(self.panel,label='     %s  '%(num+')')),0,WACV|wx.ALIGN_LEFT)            
@@ -3016 +3022 @@
             if not j%2:
                 tableSizer.Add((20,0))
+            j += 1
         mainSizer.Add(tableSizer,0,wx.ALIGN_LEFT)
         btnsizer = wx.StdDialogButtonSizer()

trunk/GSASIIdataGUI.py

@@ -891 +891 @@
                 psub = self.GPXtree.AppendItem(parent=sub,text=PhaseName)
                 self.GPXtree.SetItemPyData(psub,rd.MPhase)
-            except TypeError:
+            except AttributeError:
                 pass
             self.GPXtree.Expand(self.root) # make sure phases are seen

trunk/GSASIIphsGUI.py

@@ -84 +84 @@
         mainSizer = wx.BoxSizer(wx.VERTICAL)
         mainSizer.Add((0,10))
-        first = text[0].split(':')[-1].strip()
         cents = [0,]
         if len(Cents) > 1:
@@ -94 +93 @@
             if ic:
                 cent = cent.strip(' (').strip(')+\n') 
-                mainSizer.Add(wx.StaticText(self.panel,label=' for (%s)+'%(cent)),0,WACV)
+                mainSizer.Add(wx.StaticText(self.panel,label='      for (%s)+'%(cent)),0,WACV)
             tableSizer = wx.FlexGridSizer(0,2*ncol+3,0,0)
             for j,item in enumerate(self.table):
@@ -1842 +1841 @@
                 superGp.Bind(wx.EVT_TEXT_ENTER,OnSuperGp)                        
             modSizer.Add(superGp,0,WACV)
+            modSizer.Add((5,5),0)
+            showOps = wx.CheckBox(General,label='Show ops.')
+            showOps.Bind(wx.EVT_CHECKBOX,OnSuperGp)
+            modSizer.Add(showOps,0,WACV)
             if PWDR:
                 modSizer.Add(wx.StaticText(General,label=' Max index: '),0,WACV)

trunk/GSASIIspc.py

@@ -1572 +1572 @@
     Mult = len(SSGData['SSGCen'])*len(SSGData['SSGOps'])*(int(SGData['SGInv'])+1)
     SSGText = []
-    SSGText.append(' Superspace Group: '+SSGData['SSpGrp'])
+    SSgSpc = SSGData['SSpGrp']
+    if SGData.get('SGGray',False):
+        SSgSpc = SSgSpc.replace('('," 1'(")
+    SSGText.append(' Superspace Group: '+SSgSpc)
     CentStr = 'centrosymmetric'
     if not SGData['SGInv']:
@@ -1579 +1582 @@
         SSGText.append(' The lattice is '+CentStr+' '+SGData['SGLatt']+'-centered '+SGData['SGSys'].lower())
     else:
-        SSGText.append(' The superlattice is '+CentStr+' '+'primitive '+SGData['SGSys'].lower())        
+        SSGText.append(' The superlattice is '+CentStr+' '+'primitive '+SGData['SGSys'].lower())
     SSGText.append(' The Laue symmetry is '+SGData['SGLaue'])
-    SSGText.append(' The superlattice point group is '+SGData['SGPtGrp']+', '+''.join([str(i) for i in SSGData['SSGKl']]))
+    SGptGp = SGData['SGPtGrp']
+    if SGData.get('SGGray',False):
+        SGptGp += "1'"
+    SSGText.append(' The superlattice point group is '+SGptGp+', '+''.join([str(i) for i in SSGData['SSGKl']]))
     SSGText.append(' The number of superspace group generators is '+str(len(SGData['SSGKl'])))
     SSGText.append(' Multiplicity of a general site is '+str(Mult))
@@ -1599 +1605 @@
     for i,Opr in enumerate(SSGData['SSGOps']):
         SSGTable.append('(%2d) %s'%(i+1,SSMT2text(Opr)))
+    if SGData.get('SGGray',False):
+        SSGTable.append("     for 1'")
+        for i,Opr in enumerate(SSGData['SSGOps']):
+            Opr2 = [Opr[0],Opr[1]+np.array([0,0,0,.5])]
+            SSGTable.append('(%2d) %s'%(i+1,SSMT2text(Opr2)))
     return SSGText,SSGTable