Changeset 4558 for trunk


Ignore:
Timestamp:
Sep 2, 2020 11:17:08 AM (17 months ago)
Author:
vondreele
Message:

include vacancies in atom-atom table of bond limits - needed by RMCProfile

File:
1 edited

Legend:

Unmodified
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Removed
  • trunk/GSASIIphsGUI.py

    r4556 r4558  
    46614661                atSeq = RMCPdict['atSeq']
    46624662                lenA = len(atSeq)
    4663                 for pair in [[' %s-%s'%(atSeq[i],atSeq[j]) for j in range(i,lenA) if 'Va' not in atSeq[j]] for i in range(lenA) if 'Va' not in atSeq[i]]:
     4663                for pair in [[' %s-%s'%(atSeq[i],atSeq[j]) for j in range(i,lenA)] for i in range(lenA)]:
     4664#                for pair in [[' %s-%s'%(atSeq[i],atSeq[j]) for j in range(i,lenA) if 'Va' not in atSeq[j]] for i in range(lenA) if 'Va' not in atSeq[i]]:
    46644665                    Pairs += pair
    46654666                RMCPdict['Pairs'] = {pairs:[0.0,0.0,0.0] for pairs in Pairs}
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