Changeset 4425 for trunk/GSASIImath.py


Ignore:
Timestamp:
May 17, 2020 4:31:21 PM (19 months ago)
Author:
vondreele
Message:

fix generation of fullrmc pdb file for structures with partial substitutions & vacancies.

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIImath.py

    r4421 r4425  
    732732                IndB = ma.nonzero(ma.masked_greater(dist-radiusFactor*sumR[:,iA],0.))
    733733                for iU in IndB[0]:
    734                     if AtNames[iA] != notName:
     734                    if AtNames[iA%len(AtNames)] != notName:
    735735                        unit = Units[iU]
    736736                        if np.any(unit):
     
    739739                            Topstr = ' +(%4d)'%(Top)
    740740                        if Short:
    741                             Neigh.append([AtNames[iA],dist[iU],True])
     741                            Neigh.append([AtNames[iA%len(AtNames)],dist[iU],True])
    742742                        else:
    743743                            Neigh.append([AtNames[iA]+Topstr,atTypes[iA],dist[iU],dx[iU]])
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