Changeset 4455 for trunk/GSASIIspc.py


Ignore:
Timestamp:
Jun 1, 2020 7:16:10 PM (3 years ago)
Author:
toby
Message:

fix and speed up the "Complete Molecule" command; w/o for mult calc bug

File:
1 edited

Legend:

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  • trunk/GSASIIspc.py

    r4441 r4455  
    33243324                        Isym += 2**(jx-1)
    33253325    if Isym == 1073741824: Isym = 0
    3326     Mult = len(SGData['SGOps'])*Ncen*inv//Jdup
    3327          
     3326    try:
     3327        Mult = len(SGData['SGOps'])*Ncen*inv//Jdup
     3328    except: # patch because Jdup is not getting incremented for most atoms!
     3329        Mult = 0
     3330       
    33283331    return GetKNsym(str(Isym)),Mult,Ndup,dupDir
    33293332   
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