Changeset 5123 for trunk/GSASIIphsGUI.py
 Timestamp:
 Jan 5, 2022 9:45:01 PM (9 months ago)
 File:

 1 edited
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trunk/GSASIIphsGUI.py
r5122 r5123 5260 5260 # initialize fullrmc dictionary if needed 5261 5261 RMCPdict = data['RMC']['fullrmc'] = data['RMC'].get('fullrmc',{}) 5262 # always update, in case atoms havebeen updated5262 # update, if atoms list has been updated 5263 5263 Atypes = [atype.split('+')[0].split('')[0] for atype in data['General']['AtomTypes']] 5264 5264 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]] 5269 5271 for i in range(lenA) if 'Va' not in atSeq[i]]: 5270 Pairs += pair5271 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}) 5273 5275 RMCPdict['files'] = RMCPdict.get('files', 5274 5276 {'Neutron real space data; G(r): ':['Select',1.,'G(r)',0,True],
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