Changeset 4493


Ignore:
Timestamp:
Jun 18, 2020 8:07:24 AM (16 months ago)
Author:
vondreele
Message:

strip valences from atoms in RMCProfile & fullrmc - both are blind to valence choices.

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIphsGUI.py

    r4492 r4493  
    48884888            mainSizer.Add(wx.StaticText(G2frame.FRMC,label=' fullrmc big box starting pdb file preparation:'),0,WACV)
    48894889            if not data['RMC']['fullrmc']:
    4890                 Atypes = data['General']['AtomTypes']
     4890                Atypes = [atype.split('+')[0].split('-')[0] for atype in data['General']['AtomTypes']]
    48914891                aTypes = dict(zip(Atypes,len(Atypes)*[0.10,]))
    48924892                atSeq = list(aTypes.keys())
     
    51865186            mainSizer.Add(wx.StaticText(G2frame.FRMC,label=' RMCProfile setup:'))
    51875187            if not data['RMC']['RMCProfile']:
    5188                 Atypes = data['General']['AtomTypes']
     5188                Atypes = [atype.split('+')[0].split('-')[0] for atype in data['General']['AtomTypes']]
    51895189                aTypes = dict(zip(Atypes,len(Atypes)*[0.10,]))
    51905190                atSeq = list(aTypes.keys())
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