Changeset 4173


Ignore:
Timestamp:
Oct 8, 2019 1:34:14 PM (2 years ago)
Author:
vondreele
Message:

mag ss fixes

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIphsGUI.py

    r4172 r4173  
    20262026                text,table = G2spc.SSGPrint(generalData['SGData'],SSGData,not SGData['SGFixed'])
    20272027                msg = 'Superspace Group Information'
    2028                 G2G.SGMessageBox(General,msg,text,table).ShowModal()
     2028                G2G.SGMessageBox(General,msg,text,table,SGData.get('SpnFlp',[])).ShowModal()
    20292029           
    20302030            def OnSuperGp(event):   #for HKLF needs to reject SSgps not agreeing with modVec!
     
    20892089            modSizer.Add(wx.StaticText(General,label=' '+name.capitalize()+' structure controls: '),0,WACV)
    20902090            SGData = generalData['SGData']
    2091             SpGrp = SGData['SpGrp']
     2091            SpGrp = SGData.get('MagSpGrp',SGData['SpGrp'])
    20922092            if SGData['SGGray']:
    20932093                SpGrp += " 1'"
  • trunk/GSASIIspc.py

    r4170 r4173  
    408408    SGText = []
    409409    SGText.append(' Space Group: '+SGData['SpGrp'])
    410     if SGData.get('SGGray',False):
     410    SGCen = list(SGData['SGCen'])
     411    if SGData.get('SGGray',False):
    411412        SGText[-1] += " 1'"
    412         if SGData.get('SGFixed',False): Mult //= 2
     413        if SGData.get('SGFixed',False):
     414            Mult //= 2
     415        else:
     416            SGCen += list(SGData['SGCen']+[0,0,0])
     417            SGCen =  np.array(SGCen)%1.
    413418    CentStr = 'centrosymmetric'
    414419    if not SGData['SGInv']:
     
    433438    else:   
    434439        SGText.append(' The equivalent positions are:\n')
    435         SGText.append(' ('+Latt2text(SGData['SGCen'])+')+\n')
     440        SGText.append(' ('+Latt2text(SGCen)+')+\n')
    436441    SGTable = []
    437442    for i,Opr in enumerate(SGData['SGOps']):
     
    441446            IOpr = [-Opr[0],-Opr[1]]
    442447            SGTable.append('(%2d) %s'%(i+1,MT2text(IOpr)))       
    443 #    if SGData.get('SGGray',False) and not SGData.get('SGFixed',False):
    444 #        SGTable.append("     for 1'")
    445 #        for i,Opr in enumerate(SGData['SGOps']):
    446 #            SGTable.append('(%2d) %s'%(i+1,MT2text(Opr)))
    447 #        if AddInv and SGData['SGInv']:
    448 #            for i,Opr in enumerate(SGData['SGOps']):
    449 #                IOpr = [-Opr[0],-Opr[1]]
    450 #                SGTable.append('(%2d) %s'%(i+1,MT2text(IOpr)))       
    451448    return SGText,SGTable
    452449
     
    893890    else:
    894891        return Tmat
    895     SGData['SGSpin'].append(-1)     #BNS centering are spin invrsion
     892    SGData['SGSpin'].append(1)     #BNS centering are spin invrsion
    896893    C = SGCen+A[:3]
    897894    SGData['SGCen'] = np.vstack((SGCen,C))%1.
     
    12291226               'z':[0,0,1,0],'+z':[0,0,1,0],'-z':[0,0,-1,0],
    12301227               't':[0,0,0,1],'+t':[0,0,0,1],'-t':[0,0,0,-1],
    1231                'x-y':[1,-1,0,0],'-x+y':[-1,1,0,0],
    1232                'x-t':[1,0,0,-1],'-x+t':[-1,0,0,1],
    1233                'y-t':[0,1,0,-1],'-y+t':[0,-1,0,1],
    1234                '-x-y+t':[-1,-1,0,1],'x+y-t':[1,1,0,-1]}
     1228               'x-y':[1,-1,0,0],'+x-y':[1,-1,0,0],'-x+y':[-1,1,0,0],
     1229               'x-t':[1,0,0,-1],'+x-t':[1,0,0,-1],'-x+t':[-1,0,0,1],
     1230               'y-t':[0,1,0,-1],'+y-t':[0,1,0,-1],'-y+t':[0,-1,0,1],
     1231               'x+y-t':[1,1,0,-1],'+x+y-t':[1,1,0,-1],'-x-y+t':[-1,-1,0,1]}
    12351232       
    12361233    ops = Opr.split(",")
     
    18591856    if 'BNSlattsym' in SGData and '_' in SGData['BNSlattsym'][0]:
    18601857        SSsymb = SGData['BNSlattsym'][0]+SSsymb[1:]
     1858    SSGCen = list(SSGData['SSGCen'])
    18611859    if SGData.get('SGGray',False):
    1862         if SGData.get('SGFixed',False): Mult //= 2
     1860        if SGData.get('SGFixed',False):
     1861            Mult //= 2
     1862        else:
     1863            SSGCen += list(SSGData['SSGCen']+[0,0,0,0.5])
     1864            SSGCen =  np.array(SSGCen)%1.
    18631865    else:
    18641866        if "1'" in SSsymb:  #leftover in nonmag phase in mcif file
     
    18891891        SSGText.append(' The location of the origin is arbitrary in '+SGData['SGPolax'])
    18901892    SSGText.append(' ')
    1891     if len(SSGData['SSGCen']) > 1:
     1893    if len(SSGCen) > 1:
    18921894        SSGText.append(' The equivalent positions are:')
    1893         SSGText.append(' ('+SSLatt2text(SSGData['SSGCen'][:nCen])+')+\n')
     1895        SSGText.append(' ('+SSLatt2text(SSGCen)+')+\n')
    18941896    else:
    18951897        SSGText.append(' The equivalent positions are:\n')
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