Changeset 4556


Ignore:
Timestamp:
Aug 31, 2020 9:10:01 AM (14 months ago)
Author:
vondreele
Message:

Change color of As from "blue" to "orange".
Implement a sampling fraction for the Compare operation for atom polyhedra to octahedra/tetrahedra - part of RMCProfile/fullrmc results analysis

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/ElementTable.py

    r4267 r4556  
    5454    (["Ga","Ga+3"],               12,3, "Gallium",     SemMetcolor,      0.104,(194,143,143)),
    5555    (["Ge","Ge+4"],               13,3, "Germanium",   SemMetcolor,      0.114,(102,143,143)),
    56     (["As",],                     14,3, "Arsenic",     NonMetcolor,      0.120,(189,128,227)),
     56    (["As",],                     14,3, "Arsenic",     NonMetcolor,      0.120,(255,0,255)),
    5757    (["Se",],                     15,3, "Selenium",    NonMetcolor,      0.132,(255,161,0)),
    5858    (["Br","Br-1"],               16,3, "Bromine",     NonMetcolor,      0.141,(166,41,41)),
  • trunk/GSASIIphsGUI.py

    r4553 r4556  
    16721672            del generalData['Flip']['Resolution']
    16731673        if 'Compare' not in generalData:
    1674             generalData['Compare'] = {'Oatoms':'','Tatoms':'','Tilts':{'Otilts':[],'Ttilts':[]},
     1674            generalData['Compare'] = {'Oatoms':'','Tatoms':'',
     1675                    'Tilts':{'Otilts':[],'Ttilts':[]},
    16751676                'Bonds':{'Obonds':[],'Tbonds':[]},'Vects':{'Ovec':[],'Tvec':[]},
    1676                 'dVects':{'Ovec':[],'Tvec':[]}}
     1677                'dVects':{'Ovec':[],'Tvec':[]},'Sampling':1.0}
     1678        if 'Sampling' not in generalData['Compare']:
     1679            generalData['Compare']['Sampling'] = 1.0
    16771680               
    16781681# end of patches
     
    28512854            tatmsel.Bind(wx.EVT_COMBOBOX,OnTatmOsel)
    28522855            atmselSizer.Add(tatmsel,0,WACV)
     2856           
     2857            atmselSizer.Add(wx.StaticText(General,label=' Sampling fraction:: '),0,WACV)
     2858            atmselSizer.Add(G2G.ValidatedTxtCtrl(General,generalData['Compare'],'Sampling',nDig=(8,3),xmin=0.0,xmax=1.0,),0,WACV)
    28532859           
    28542860            try:
     
    30643070        for iatm,atom in enumerate(data['Atoms']):
    30653071            if atom[ct] == Oatoms:
     3072                if ran.random() > generalData['Compare']['Sampling']:
     3073                    iAtm += 1
     3074                    continue
    30663075                results = G2mth.FindAllNeighbors(data,atom[ct-1],atNames,Orig=iatm)[0]      #slow step
    30673076                if len(results) == 4:
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