Changeset 2809

Timestamp:

Apr 26, 2017 9:51:43 AM (7 years ago)

Author:

vondreele

Message:

add new transform option for moving atoms from setting #1 --> #2

Location:

trunk

Files:

• GSASIIgrid.py (modified) (5 diffs)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIspc.py (modified) (1 diff)

trunk/GSASIIgrid.py

@@ -173 +173 @@
     'abc*':np.eye(3), }
 commonNames = ['abc','bca','cab','a-cb','ba-c','-cba','P->A','A->P','P->B','B->P','P->C','C->P',
-    'P->I','I->P','P->F','F->P','H->R','R->H','R->O','O->R','abc*',]
+    'P->I','I->P','P->F','F->P','H->R','R->H','R->O','O->R','abc*','setting 1->2']          #don't put any new ones after the setting one!
 
 # Should SGMessageBox, SymOpDialog, DisAglDialog be moved? 
@@ -554 +554 @@
                 self.Phase['General']['SGData'] = SGData
             else:
-                self.Trans = commonTrans[self.Common]
-                if 'R' == self.Common[-1]:
-                    self.newSpGrp += ' r'
-                    SGErr,SGData = G2spc.SpcGroup(self.newSpGrp)
-                    self.Phase['General']['SGData'] = SGData
-                    SGTxt.SetValue(self.newSpGrp)
+                if self.Common == commonNames[-1]:
+                    self.Vec = G2spc.spg2origins[self.oldSpGrp]
+                    self.newSpGrp = self.oldSpGrp
+                else:
+                    self.Trans = commonTrans[self.Common]
+                    if 'R' == self.Common[-1]:
+                        self.newSpGrp += ' r'
+                        SGErr,SGData = G2spc.SpcGroup(self.newSpGrp)
+                        self.Phase['General']['SGData'] = SGData
+                        SGTxt.SetValue(self.newSpGrp)
             OnTest(event)
        
@@ -622 +626 @@
         commonSizer = wx.BoxSizer(wx.HORIZONTAL)
         commonSizer.Add(wx.StaticText(self.panel,label=' Common transformations: '),0,WACV)
-        common = wx.ComboBox(self.panel,value=self.Common,choices=commonNames,
-            style=wx.CB_READONLY|wx.CB_DROPDOWN)
+        if self.oldSpGrp not in G2spc.spg2origins:
+            common = wx.ComboBox(self.panel,value=self.Common,choices=commonNames[-1],
+                style=wx.CB_READONLY|wx.CB_DROPDOWN)
+        else:
+            common = wx.ComboBox(self.panel,value=self.Common,choices=commonNames,
+                style=wx.CB_READONLY|wx.CB_DROPDOWN)
         common.Bind(wx.EVT_COMBOBOX,OnCommon)
         commonSizer.Add(common,0,WACV)
@@ -697 +705 @@
             self.Phase['General']['Name'] += ' %s'%(self.Common)
         self.Phase['General']['Cell'][1:] = G2lat.TransformCell(self.oldCell[:6],self.Trans)            
-        return self.Phase,self.Trans,self.Vec,self.ifMag,self.ifConstr
+        return self.Phase,self.Trans,self.Vec,self.ifMag,self.ifConstr,self.Common
 
     def OnOk(self,event):
@@ -1144 +1152 @@
             commonSizer = wx.BoxSizer(wx.HORIZONTAL)
             commonSizer.Add(wx.StaticText(self.panel,label=' Common transformations: '),0,WACV)
-            common = wx.ComboBox(self.panel,value=self.Common,choices=commonNames[:-1], #not the last one!
+            common = wx.ComboBox(self.panel,value=self.Common,choices=commonNames[:-2], #not the last two!
                 style=wx.CB_READONLY|wx.CB_DROPDOWN)
             common.Bind(wx.EVT_COMBOBOX,OnCommon)

trunk/GSASIIphsGUI.py

@@ -1400 +1400 @@
         try:
             if dlg.ShowModal() == wx.ID_OK:
-                newPhase,Trans,Vec,ifMag,ifConstr = dlg.GetSelection()
+                newPhase,Trans,Vec,ifMag,ifConstr,Common = dlg.GetSelection()
             else:
                 return
         finally:
             dlg.Destroy()
-        phaseName = newPhase['General']['Name']
-        newPhase,atCodes = G2lat.TransformPhase(data,newPhase,Trans,Vec,ifMag)
-        detTrans = np.abs(nl.det(Trans))
-
-        generalData = newPhase['General']
-        SGData = generalData['SGData']
-        Atoms = newPhase['Atoms']
-        if ifMag:
-            dlg = G2gd.UseMagAtomDialog(G2frame,Atoms,atCodes)
-            try:
-                if dlg.ShowModal() == wx.ID_OK:
-                    newPhase['Atoms'],atCodes = dlg.GetSelection()
-            finally:
-                dlg.Destroy()
-            SGData['GenSym'],SGData['GenFlg'] = G2spc.GetGenSym(SGData)
-            SGData['MagSpGrp'] = G2spc.MagSGSym(SGData)
-            SGData['OprNames'],SGData['SpnFlp'] = G2spc.GenMagOps(SGData)
-            generalData['Lande g'] = len(generalData['AtomTypes'])*[2.,]
-            
-        NShkl = len(G2spc.MustrainNames(SGData))
-        NDij = len(G2spc.HStrainNames(SGData))
-        UseList = newPhase['Histograms']
-        for hist in UseList:
-            UseList[hist]['Scale'] /= detTrans      #scale by 1/volume ratio
-            UseList[hist]['Mustrain'][4:6] = [NShkl*[0.01,],NShkl*[False,]]
-            UseList[hist]['HStrain'] = [NDij*[0.0,],NDij*[False,]]
-        newPhase['General']['Map'] = mapDefault.copy()
-        sub = G2frame.PatternTree.AppendItem(parent=
-            G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Phases'),text=phaseName)
-        G2frame.PatternTree.SetItemPyData(sub,newPhase)
-        newPhase['Drawing'] = []
+        if 'setting' in Common:         #don't make new phase, Just move atoms!
+            generalData = data['General']
+            cx,ct,cs,cia = generalData['AtomPtrs']
+            SGData = generalData['SGData']
         
-        if ifMag and ifConstr:
-            G2frame.GetUsedHistogramsAndPhasesfromTree()
-            G2cnstG.MagConstraints(G2frame,data,newPhase,Trans,Vec,atCodes)     #data is old phase
-        G2frame.PatternTree.SelectItem(sub)
+            Atoms = data['Atoms']
+            for atom in Atoms:
+                for i in range(3):
+                    atom[cx+i] += Vec[i]
+                atom[cs:cs+2] = G2spc.SytSym(atom[cx:cx+3],SGData)[:2]
+            data['Drawing'] = []
+        else:
+            phaseName = newPhase['General']['Name']
+            newPhase,atCodes = G2lat.TransformPhase(data,newPhase,Trans,Vec,ifMag)
+            detTrans = np.abs(nl.det(Trans))
+    
+            generalData = newPhase['General']
+            SGData = generalData['SGData']
+            Atoms = newPhase['Atoms']
+            if ifMag:
+                dlg = G2gd.UseMagAtomDialog(G2frame,Atoms,atCodes)
+                try:
+                    if dlg.ShowModal() == wx.ID_OK:
+                        newPhase['Atoms'],atCodes = dlg.GetSelection()
+                finally:
+                    dlg.Destroy()
+                SGData['GenSym'],SGData['GenFlg'] = G2spc.GetGenSym(SGData)
+                SGData['MagSpGrp'] = G2spc.MagSGSym(SGData)
+                SGData['OprNames'],SGData['SpnFlp'] = G2spc.GenMagOps(SGData)
+                generalData['Lande g'] = len(generalData['AtomTypes'])*[2.,]
+                
+            NShkl = len(G2spc.MustrainNames(SGData))
+            NDij = len(G2spc.HStrainNames(SGData))
+            UseList = newPhase['Histograms']
+            for hist in UseList:
+                UseList[hist]['Scale'] /= detTrans      #scale by 1/volume ratio
+                UseList[hist]['Mustrain'][4:6] = [NShkl*[0.01,],NShkl*[False,]]
+                UseList[hist]['HStrain'] = [NDij*[0.0,],NDij*[False,]]
+            newPhase['General']['Map'] = mapDefault.copy()
+            sub = G2frame.PatternTree.AppendItem(parent=
+                G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Phases'),text=phaseName)
+            G2frame.PatternTree.SetItemPyData(sub,newPhase)
+            newPhase['Drawing'] = []
+            
+            if ifMag and ifConstr:
+                G2frame.GetUsedHistogramsAndPhasesfromTree()
+                G2cnstG.MagConstraints(G2frame,data,newPhase,Trans,Vec,atCodes)     #data is old phase
+            G2frame.PatternTree.SelectItem(sub)
         
 ################################################################################

trunk/GSASIIspc.py

@@ -2944 +2944 @@
         'F -4 3 c','F m -3 m','F m 3 m','F m -3 c','F d -3 m','F d -3 c',),
 }
+
+spg2origins = {}
+''' A dictionary of all space groups with two alternative origin settings.
+each entry is symbol: atom transpation vector for setting #1 --> setting #2
+'''
+spg2origins = {"P n n n":[-.25,-.25,-.25],"P b a n":[-.25,-.25 ,0],      
+    "P n c b":[0,-.25,-.25],"P c n a":[-.25,0,-.25],"P m m n":[-.25,-.25 ,0],       
+    "P n m m":[0,-.25,-.25],"P m n m":[-.25,0,-.25],"C c c a":[0,-.25,-.25],         
+    "C c c b":[-.25,0,-.25],"A b a a":[-.25,0,-.25],"A c a a":[-.25,-.25,0],       
+    "B b c b":[-.25,-.25,0],"B b a b":[0,-.25,-.25],"F d d d":[.125,.125,.125],     
+    "P 4/n":[.25,-.2, 0],"P 42/n":[.25,.25,.25],"I 41/a":[0,.25,.125],         
+    "P 4/n b m":[.25,.25,0],"P 4/n n c":[.25,.25,.25],"P 4/n m m":[.25,-.25,0],         
+    "P 4/n c c":[.25,-.25,0],"P 42/n b c":[.25,-.25,.25],"P 42/n n m":[.25,-.25,.25],       
+    "P 42/n m c":[.25,-.25,.25],"P 42/n c m":[.25,-.25,.25],       
+    "I 41/a m d":[0,-.25,.125],"I 41/a c d":[0,-.25,.125],        
+    "P n 3":[.25,.25,.25],"F d 3":[.125,.125,.125],"P n 3 n":[.25,.25,.25],               
+    "P n 3 m":[.25,.25,.25],"F d 3 m":[.125,.125,.125],"F d 3 c":[.375,.375,.375],            
+    "P n -3":[.25,.25,.25],"F d -3":[.125,.125,.125],"P n -3 n":[.25,.25,.25],               
+    "P n -3 m":[.25,.25,.25],"F d -3 m":[.125,.125,.125],"F d -3 c":[.375,.375,.375]}            
 
 ssdict = {}