Changeset 1079


Ignore:
Timestamp:
Oct 3, 2013 4:39:52 PM (8 years ago)
Author:
vondreele
Message:

small changes to G2cif for macromolecular structures; make atom names & skip dist/angle calcs.

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/exports/G2cif.py

    r1077 r1079  
    509509            naniso = 0
    510510            for i,at in enumerate(Atoms):
    511                 s = PutInCol(MakeUniqueLabel(at[ct-1],self.labellist),6) # label
     511                if phasedict['General']['Type'] == 'macromolecular':
     512                    label = '%s_%s_%s_%s'%(at[ct-1],at[ct-3],at[ct-4],at[ct-2])
     513                else:
     514                    label = at[ct-1]
     515                s = PutInCol(MakeUniqueLabel(label,self.labellist),6) # label
    512516                fval = self.parmDict.get(fpfx+str(i),at[cfrac])
    513517                if fval == 0.0: continue # ignore any atoms that have a occupancy set to 0 (exact)
     
    850854
    851855            # report atom params
    852             if phasedict['General']['Type'] == 'nuclear':        #this needs macromolecular variant, etc!
     856            if phasedict['General']['Type'] in ['nuclear','macromolecular']:        #this needs macromolecular variant, etc!
    853857                WriteAtomsNuclear(phasenam)
    854858            else:
     
    856860            # report cell contents
    857861            WriteComposition(phasenam)
    858             if not self.quickmode:      # report distances and angles
     862            if not self.quickmode and phasedict['General']['Type'] == 'nuclear':      # report distances and angles
    859863                WriteDistances(phasenam,SymOpList,offsetList,symOpList,G2oprList)
    860864               
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