Changeset 3246 for trunk/GSASIIIO.py

Timestamp:

Jan 28, 2018 8:56:19 PM (5 years ago)

Author:

toby

Message:

cif export: use sig for x,x,x positions etc; column order for seq table atom positions; misc Py3 fixes

File:

• trunk/GSASIIIO.py (modified) (4 diffs)

trunk/GSASIIIO.py

@@ -1420 +1420 @@
                 return True
             elif len(self.Phases) == 1:
-                self.phasenam = self.Phases.keys()
+                self.phasenam = list(self.Phases.keys())
             elif self.multiple: 
                 choices = sorted(self.Phases.keys())
@@ -1481 +1481 @@
                 return True
             elif len(self.Histograms) == 1:
-                self.histnam = self.Histograms.keys()
+                self.histnam = list(self.Histograms.keys())
             else:
                 choices = sorted(self.Histograms.keys())
@@ -1604 +1604 @@
         else:
             varyList = list(varyList)
+        # add symmetry-generated constraints
+        rigidbodyDict = self.G2frame.GPXtree.GetItemPyData(   
+            G2gd.GetGPXtreeItemId(self.G2frame,self.G2frame.root,'Rigid bodies'))
+        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
         try:
             groups,parmlist = G2mv.GroupConstraints(constDict)
             G2mv.GenerateConstraints(groups,parmlist,varyList,constDict,fixedList,self.parmDict)
+            #print(G2mv.VarRemapShow(varyList))
         except:
             # this really should not happen
@@ -2660 +2668 @@
             l[-1] += j
     t += n + l + ['','Unused columns:']
-    usedCols = lbldict.keys()
+    usedCols = list(lbldict.keys())
     for i in keyCols.values(): usedCols += i
     for i in range(len(items)):