Changeset 4493

Timestamp:

Jun 18, 2020 8:07:24 AM (3 years ago)

Author:

vondreele

Message:

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

File:

• trunk/GSASIIphsGUI.py (modified) (2 diffs)

trunk/GSASIIphsGUI.py

@@ -4888 +4888 @@
             mainSizer.Add(wx.StaticText(G2frame.FRMC,label=' fullrmc big box starting pdb file preparation:'),0,WACV)
             if not data['RMC']['fullrmc']:
-                Atypes = data['General']['AtomTypes']
+                Atypes = [atype.split('+')[0].split('-')[0] for atype in data['General']['AtomTypes']]
                 aTypes = dict(zip(Atypes,len(Atypes)*[0.10,]))
                 atSeq = list(aTypes.keys())
@@ -5186 +5186 @@
             mainSizer.Add(wx.StaticText(G2frame.FRMC,label=' RMCProfile setup:'))
             if not data['RMC']['RMCProfile']:
-                Atypes = data['General']['AtomTypes']
+                Atypes = [atype.split('+')[0].split('-')[0] for atype in data['General']['AtomTypes']]
                 aTypes = dict(zip(Atypes,len(Atypes)*[0.10,]))
                 atSeq = list(aTypes.keys())