Changeset 4849 for trunk

Timestamp:

Mar 10, 2021 9:07:37 PM (2 years ago)

Author:

toby

Message:

apply symmetry constraints on rigid body origin; show position vars that are fixed on sym-gen tab for constraints; minor bug fixes for missing keys

Location:

trunk

Files:

• GSASIIconstrGUI.py (modified) (4 diffs)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIstrIO.py (modified) (3 diffs)
• GSASIIstrMain.py (modified) (1 diff)

trunk/GSASIIconstrGUI.py

@@ -649 +649 @@
         rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
         rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
-        Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = G2stIO.GetPhaseData(
-            Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints
+        (Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,
+             BLtables,MFtables,maxSSwave) = G2stIO.GetPhaseData(
+                 Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints
         return constDictList,phaseDict,fixedList
             
@@ -1037 +1038 @@
         if name == 'Sym-Generated':         #show symmetry generated constraints
             Sizer1 =  wx.BoxSizer(wx.VERTICAL)
+            if symHolds:
+                Sizer1.Add(wx.StaticText(pageDisplay,wx.ID_ANY,
+                    'Position variables fixed by space group symmetry'))
+                Sizer1.Add((-1,5))
+                Sizer = wx.FlexGridSizer(0,2,0,0)
+                Sizer1.Add(Sizer)
+                for var in symHolds:
+                    Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,'  FIXED'),
+                              0,WACV|wx.ALIGN_CENTER|wx.RIGHT|wx.LEFT,3)
+                    Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,var))
+                    Sizer.Add((-1,-1))
+                    Sizer.Add((-1,2))
+            else:
+                Sizer1.Add(wx.StaticText(pageDisplay,wx.ID_ANY,
+                    'No holds generated'))
+            Sizer1.Add((-1,10))
+            symGen = G2mv.GetSymEquiv()
+            if len(symGen) == 0:
+                Sizer1.Add(wx.StaticText(pageDisplay,wx.ID_ANY,
+                    'No equvalences generated'))
+                return Sizer1
             Sizer1.Add(wx.StaticText(pageDisplay,wx.ID_ANY,
                 'Equivalences generated based on cell/space group input'))
@@ -1042 +1064 @@
             Sizer = wx.FlexGridSizer(0,2,0,0)
             Sizer1.Add(Sizer)
-            for sym in G2mv.GetSymEquiv():
-                Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,'EQUIV'),
+            for sym in symGen:
+                Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,'  EQUIV'),
                     0,WACV|wx.ALIGN_CENTER|wx.RIGHT|wx.LEFT,3)
                 Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,sym))
@@ -1402 +1424 @@
 
     # create a list of the phase variables
-    Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,MFtable,maxSSwave = G2stIO.GetPhaseData(Phases,rbIds=rbIds,Print=False)
+    symHolds = []
+    (Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,
+         MFtable,maxSSwave) = G2stIO.GetPhaseData(
+             Phases,rbIds=rbIds,Print=False,symHold=symHolds)
     phaseList = []
     for item in phaseDict:

trunk/GSASIIphsGUI.py

@@ -10549 +10549 @@
                 rbType = data['testRBObj']['rbType']
                 rbNames = []
-                for item in data['RBModels'][rbType]:
+                for item in data['RBModels'].get(rbType,[]):
                     rbNames.append(item['RBname'])
                 rbObj['Ids'] = Ids          #atomids

trunk/GSASIIstrIO.py

@@ -1136 +1136 @@
 ##### Phase data
 ################################################################################                    
-def GetPhaseData(PhaseData,RestraintDict={},rbIds={},Print=True,pFile=None,seqRef=False):
+def GetPhaseData(PhaseData,RestraintDict={},rbIds={},Print=True,pFile=None,
+                 seqRef=False,symHold=None):
     '''Setup the phase information for a structural refinement, used for 
     regular and sequential refinements, optionally printing information 
@@ -1371 +1372 @@
         pstr = ['x','y','z']
         ostr = ['a','i','j','k']
+        Sytsym = G2spc.SytSym(RB['Orig'][0],SGData)[0]
+        xId,xCoef = G2spc.GetCSxinel(Sytsym) # gen origin site sym 
+        equivs = [[],[],[]]
         for i in range(3):
             name = pfxRB+pstr[i]+':'+str(iRB)+':'+rbid
             phaseDict[name] = RB['Orig'][0][i]
             if RB['Orig'][1]:
-                phaseVary += [name,]
+                if xId[i] > 0:                               
+                    phaseVary += [name,]
+                    equivs[xId[i]-1].append([name,xCoef[i]])
+                elif symHold is not None: #variable is held due to symmetry
+                    symHold.append(name)
+        for equiv in equivs:
+            if len(equiv) > 1:
+                name = equiv[0][0]
+                coef = equiv[0][1]
+                for eqv in equiv[1:]:
+                    eqv[1] /= coef
+                    G2mv.StoreEquivalence(name,(eqv,))
         pfxRB = pfx+'RB'+rbKey+'O'
         A,V = G2mth.Q2AV(RB['Orig'][0])
@@ -1532 +1547 @@
                             phaseVary.append(names[j])
                             equivs[xId[j]-1].append([names[j],xCoef[j]])
+                        elif symHold is not None: #variable is held due to symmetry
+                            symHold.append(names[j])
                     for equiv in equivs:
                         if len(equiv) > 1:

trunk/GSASIIstrMain.py

@@ -509 +509 @@
             #phase['Histograms'][h]
             if not phase['Histograms'][h]['Use']: continue
-            if phase['Histograms'][h]['LeBail']:
+            if phase['Histograms'][h].get('LeBail',False):
                  return True
     return False