Changeset 5123 for trunk/GSASIIphsGUI.py


Ignore:
Timestamp:
Jan 5, 2022 9:45:01 PM (9 months ago)
Author:
toby
Message:

1st pass at fixing Mogul imports

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIphsGUI.py

    r5122 r5123  
    52605260            # initialize fullrmc dictionary if needed
    52615261            RMCPdict = data['RMC']['fullrmc'] = data['RMC'].get('fullrmc',{})
    5262             # always update, in case atoms have been updated
     5262            # update, if atoms list has been updated
    52635263            Atypes = [atype.split('+')[0].split('-')[0] for atype in data['General']['AtomTypes']]
    52645264            aTypes = dict(zip(Atypes,len(Atypes)*[0.10,]))
    5265             atSeq = list(aTypes.keys())
    5266             lenA = len(atSeq)
    5267             Pairs= []
    5268             for pair in [[' %s-%s'%(atSeq[i],atSeq[j]) for j in range(i,lenA) if 'Va' not in atSeq[j]]
     5265            if len(data['RMC']['fullrmc'].get('aTypes',-1)) != len(aTypes):
     5266                #print('atypes has changed')
     5267                atSeq = list(aTypes.keys())
     5268                lenA = len(atSeq)
     5269                Pairs= []
     5270                for pair in [[' %s-%s'%(atSeq[i],atSeq[j]) for j in range(i,lenA) if 'Va' not in atSeq[j]]
    52695271                                 for i in range(lenA) if 'Va' not in atSeq[i]]:
    5270                 Pairs += pair
    5271             Pairs = {pairs:[0.0,0.0,0.0] for pairs in Pairs}
    5272             RMCPdict.update({'aTypes':aTypes,'atSeq':atSeq,'Pairs':Pairs})
     5272                    Pairs += pair
     5273                Pairs = {pairs:[0.0,0.0,0.0] for pairs in Pairs}
     5274                RMCPdict.update({'aTypes':aTypes,'atSeq':atSeq,'Pairs':Pairs})
    52735275            RMCPdict['files'] = RMCPdict.get('files',
    52745276                            {'Neutron real space data; G(r): ':['Select',1.,'G(r)',0,True],
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