Changeset 3246 for trunk/GSASIIIO.py


Ignore:
Timestamp:
Jan 28, 2018 8:56:19 PM (4 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:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIIO.py

    r3228 r3246  
    14201420                return True
    14211421            elif len(self.Phases) == 1:
    1422                 self.phasenam = self.Phases.keys()
     1422                self.phasenam = list(self.Phases.keys())
    14231423            elif self.multiple:
    14241424                choices = sorted(self.Phases.keys())
     
    14811481                return True
    14821482            elif len(self.Histograms) == 1:
    1483                 self.histnam = self.Histograms.keys()
     1483                self.histnam = list(self.Histograms.keys())
    14841484            else:
    14851485                choices = sorted(self.Histograms.keys())
     
    16041604        else:
    16051605            varyList = list(varyList)
     1606        # add symmetry-generated constraints
     1607        rigidbodyDict = self.G2frame.GPXtree.GetItemPyData(   
     1608            G2gd.GetGPXtreeItemId(self.G2frame,self.G2frame.root,'Rigid bodies'))
     1609        rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
     1610        rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
     1611        Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = G2stIO.GetPhaseData(
     1612            Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints
    16061613        try:
    16071614            groups,parmlist = G2mv.GroupConstraints(constDict)
    16081615            G2mv.GenerateConstraints(groups,parmlist,varyList,constDict,fixedList,self.parmDict)
     1616            #print(G2mv.VarRemapShow(varyList))
    16091617        except:
    16101618            # this really should not happen
     
    26602668            l[-1] += j
    26612669    t += n + l + ['','Unused columns:']
    2662     usedCols = lbldict.keys()
     2670    usedCols = list(lbldict.keys())
    26632671    for i in keyCols.values(): usedCols += i
    26642672    for i in range(len(items)):
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