Changeset 1600


Ignore:
Timestamp:
Dec 9, 2014 9:32:32 AM (7 years ago)
Author:
vondreele
Message:

atom ids in G2obj

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIobj.py

    r1595 r1600  
    391391cia               ADP flag: Isotropic ('I') or Anisotropic ('A')
    392392cia+1             Uiso (float)
    393 cia+2...cia+6     U11, U22, U33, U12, U13, U23 (6 floats)
    394 atom[-1]                unique atom identifier (int)
     393cia+2...cia+7     U11, U22, U33, U12, U13, U23 (6 floats)
     394atom[cia+8]       unique atom identifier (int)
     395
    395396==============   ====================================================
    396397
     
    978979        AtomRanIdLookup[pId] = {}
    979980        for iatm,at in enumerate(Phases[ph]['Atoms']):
    980             ranId = at[-1]
     981            ranId = at[cia+8]
    981982            while ranId in AtomRanIdLookup[pId]: # check for dups
    982983                print ("\n\n*** Phase "+str(ph)+" atom "+str(iatm)+" has repeated ranId. Fixing.\n")
    983                 at[-1] = ranId = ran.randint(0,sys.maxint)
     984                at[cia+8] = ranId = ran.randint(0,sys.maxint)
    984985            AtomRanIdLookup[pId][ranId] = str(iatm)
    985986            if Phases[ph]['General']['Type'] == 'macromolecular':
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