Changeset 4430 for trunk/GSASIIphsGUI.py


Ignore:
Timestamp:
May 21, 2020 12:21:57 PM (19 months ago)
Author:
vondreele
Message:

some cleanup of fullrmc stuff

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIphsGUI.py

    r4427 r4430  
    46384638                          'Xray real space data; G(r): ':['Select',0.01,'G(r)',True],
    46394639                          'Xray reciprocal space data; F(Q): ':['Select',0.01,'F(Q)',True],}
    4640                 data['RMC']['fullrmc'] = {'SuperCell':[1,1,1],'Box':[10.,10.,10.],'aTypes':aTypes,'byMolec':False,
     4640                data['RMC']['fullrmc'] = {'SuperCell':[1,1,1],'Box':[10.,10.,10.],'aTypes':aTypes,'byMolec':True,
    46414641                    'Natoms':1,'atSeq':atSeq,'Pairs':Pairs,'files':files,'ReStart':[False,False],'Cycles':1,
    46424642                    'Swaps':[],'useBVS':False,'FitScale':False,'AveCN':[],'FxCN':[],'Angles':[],'Angle Weight':1.e-5,
     
    48054805                RMCPdict.update({'moleculePdb':'Select','targetDensity':1.0,'maxRecursion':10000})
    48064806            if 'byMolec' not in RMCPdict:
    4807                 RMCPdict['byMolec'] = False
     4807                RMCPdict['byMolec'] = True
    48084808            if 'Natoms' not in RMCPdict:
    48094809                RMCPdict['Natoms'] = 1
     
    48374837                lineSizer.Add(wx.StaticText(G2frame.FRMC,label=' Lattice multipliers:'),0,WACV)
    48384838                lineSizer.Add(GetSuperSizer(),0,WACV)
    4839                 bymolec = wx.CheckBox(G2frame.FRMC,label='Save in molecule order?')
    4840                 bymolec.SetValue(RMCPdict['byMolec'])
    4841                 bymolec.Bind(wx.EVT_CHECKBOX,OnByMolec)
    4842                 lineSizer.Add(bymolec,0,WACV)
    4843                 lineSizer.Add(wx.StaticText(G2frame.FRMC,label=' Num. atoms per molecule '),0,WACV)
     4839                # bymolec = wx.CheckBox(G2frame.FRMC,label='Save in molecule order?')
     4840                # bymolec.SetValue(RMCPdict['byMolec'])
     4841                # bymolec.Bind(wx.EVT_CHECKBOX,OnByMolec)
     4842                # lineSizer.Add(bymolec,0,WACV)
     4843                lineSizer.Add(wx.StaticText(G2frame.FRMC,label=' Num. atoms per group '),0,WACV)
    48444844                lineSizer.Add(G2G.ValidatedTxtCtrl(G2frame.FRMC,RMCPdict,'Natoms',min=1,size=[40,25]),0,WACV)
    48454845            else:
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