Changeset 3710


Ignore:
Timestamp:
Oct 28, 2018 7:58:09 AM (3 years ago)
Author:
vondreele
Message:

fix issues about site sym & multilicity for mcif import of gray (incommensurate magnetic) groups

Location:
trunk
Files:
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIctrlGUI.py

    r3683 r3710  
    32443244                j = 0
    32453245                for item in self.table:
     3246                    if ')' not in item:
     3247                        continue
    32463248                    flds = item.split(')')[1]
    32473249                    tableSizer.Add(wx.StaticText(self.panel,label='  (%2d)  '%(j+1)),0,WACV)           
  • trunk/GSASIIspc.py

    r3707 r3710  
    17891789    return modsym,gensym
    17901790       
    1791 def SSGPrint(SGData,SSGData):
     1791def SSGPrint(SGData,SSGData,AddInv=False):
    17921792    '''
    17931793    Print the output of SSpcGroup in a nicely formatted way. Used in SSpaceGroup
     
    18311831    for i,Opr in enumerate(SSGData['SSGOps']):
    18321832        SSGTable.append('(%2d) %s'%(i+1,SSMT2text(Opr)))
     1833    if AddInv and SGData['SGInv']:
     1834        for i,Opr in enumerate(SSGData['SSGOps']):
     1835            IOpr = [-Opr[0],-Opr[1]]
     1836            SSGTable.append('(%2d) %s'%(i+1,SSMT2text(IOpr)))       
    18331837    if SGData['SGGray']:
    18341838        SSGTable.append("     for 1'")
     
    32123216    if SGData['SGFixed']:       #already in list of operators
    32133217        inv = 1
    3214         if Ncen > 1: Ncen //= 2
     3218    if SGData['SGGray'] and Ncen > 1: Ncen //= 2
    32153219    Xeqv = list(GenAtom(XYZ,SGData,True))
    32163220#    for xeqv in Xeqv:   print(xeqv)
     
    32383242                        Isym += 2**(jx-1)
    32393243    if Isym == 1073741824: Isym = 0
    3240     Mult = len(SGData['SGOps'])*len(SGData['SGCen'])*inv//Jdup
     3244    Mult = len(SGData['SGOps'])*Ncen*inv//Jdup
    32413245         
    32423246    return GetKNsym(str(Isym)),Mult,Ndup,dupDir
  • trunk/imports/G2phase_CIF.py

    r3491 r3710  
    328328                G2spc.GenMagOps(SGData)         #set magMom
    329329                self.MPhase['General']['SGData']['MagSpGrp'] = MSpGrp
     330                if "1'" in MSpGrp:
     331                    SGData['SGGray'] = True
    330332                MagPtGp = blk.get('_space_group.magn_point_group')
    331333                if not MagPtGp:
     
    584586            self.Phase['General']['Name'] = name.strip()
    585587            self.Phase['General']['Super'] = Super
     588            self.Phase = copy.deepcopy(self.Phase)      #clean copy
    586589            if magnetic:
     590                self.MPhase = copy.deepcopy(self.MPhase)    #clean copy
    587591                self.MPhase['General']['Type'] = 'magnetic'               
    588592                self.MPhase['General']['Name'] = name.strip()+' mag'
     
    600604                self.MPhase = None
    601605            if Super:
     606                if self.Phase['General']['SGData']['SGGray']:
     607                    SGData = self.Phase['General']['SGData']
     608                    SGData['SGGray'] = False
     609                    ncen = len(SGData['SGCen'])
     610                    SGData['SGCen'] = SGData['SGCen'][:ncen//2]
     611                    self.Phase['General']['SGData'].update(SGData)
    602612                self.Phase['General']['Modulated'] = True
    603613                self.Phase['General']['SuperVec'] = SuperVec
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