Changeset 2163 for trunk/GSASIIIO.py


Ignore:
Timestamp:
Mar 7, 2016 3:03:10 PM (6 years ago)
Author:
vondreele
Message:

plotting of stacking layers, some stacking GUI changes

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIIO.py

    r2161 r2163  
    23172317    print 'read ',DIFFaXfile
    23182318    Layer = {'Laue':'-1','Cell':[False,1.,1.,1.,90.,90.,90,1.],'Width':[[10.,10.],[False,False]],
    2319         'Layers':[],'Stacking':[],'Transitions':[],'Toler':0.01}
     2319        'Layers':[],'Stacking':[],'Transitions':[],'Toler':0.01,'AtInfo':{}}
    23202320    df = open(DIFFaXfile,'r')
    23212321    lines = df.readlines()
     
    23972397        while 'layer' not in Struct[N]:
    23982398            atom = Struct[N][4:].split()
    2399             atomType = G2el.FixValence(Struct[N][:4]).strip().capitalize()
     2399            atomType = G2el.FixValence(Struct[N][:4].replace(' ','').strip().capitalize())
     2400            if atomType not in Layer['AtInfo']:
     2401                Layer['AtInfo'][atomType] = G2el.GetAtomInfo(atomType)
    24002402            atomName = '%s(%s)'%(atomType,atom[0])
    24012403            newVals = []
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