Changeset 3736


Ignore:
Timestamp:
Nov 17, 2018 7:36:26 PM (3 years ago)
Author:
vondreele
Message:

modifications to allow Load Unit Cell command for incommensurate phases. (not for phases from mcif files!)
cleanup space group display for magnetic/incommensurate phases

Location:
trunk
Files:
6 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIctrlGUI.py

    r3718 r3736  
    32233223        if len(Cents) > 1:
    32243224            cents = self.text[-1].split(';')
    3225         lentable = len(self.table)
    32263225        for line in self.text:
    32273226            mainSizer.Add(wx.StaticText(self.panel,label='     %s     '%(line)),0,WACV)
     
    32293228                break
    32303229        ncol = self.table[0].count(',')+2
    3231         nBlk = 0
    32323230        nG = 1
     3231        j = 0
    32333232        if self.ifGray:
    32343233            nG = 2
    32353234        for ng in range(nG):
     3235            if ng:
     3236                mainSizer.Add(wx.StaticText(self.panel,label="      for (0,0,0)+1'"),0,WACV)
    32363237            for ic,cent in enumerate(cents):
    32373238                Cent = np.array(Cents[ic])
     
    32393240                    if cent: cent = cent.strip(' (').strip(')+\n')
    32403241                    label = '      for (%s)+'%(cent)
    3241                     if ng or self.spins[nBlk*lentable] < 0:     #test for gray operators
     3242                    if ng:     #test for gray operators
    32423243                        label += "1'"
    32433244                    mainSizer.Add(wx.StaticText(self.panel,label=label),0,WACV)
    32443245                tableSizer = wx.FlexGridSizer(0,2*ncol+3,0,0)
    3245                 j = 0
    32463246                for item in self.table:
    32473247                    if ')' not in item:
     
    32593259                    text = wx.StaticText(self.panel,label=' (%s) '%(self.names[j%Nnames]))
    32603260                    try:
    3261                         if self.spins[j+nBlk*lentable] < 0:
     3261                        if self.spins[j] < 0:
    32623262                            text.SetForegroundColour('Red')
    32633263                            item += ',-1'
     
    32653265                            item += ',+1'
    32663266                    except IndexError:
    3267                         print(self.spins,j,ic,lentable,self.names[j%Nnames])
     3267                        print(self.spins,j,self.names[j%Nnames])
    32683268                        item += ',+1'
    32693269                    M,T,S = G2spc.MagText2MTS(item.split(')')[1].replace(' ',''),CIF=False)
     
    32793279                        tableSizer.Add((20,0))
    32803280                    j += 1
    3281                 nBlk += 1
    32823281                mainSizer.Add(tableSizer,0,WACV)
    32833282           
  • trunk/GSASIIlattice.py

    r3720 r3736  
    449449            return Nresult,Uvec,NTrans
    450450    return None
    451        
     451
    452452def makeBilbaoPhase(result,uvec,trans,ifMag=False):
    453453    phase = {}
  • trunk/GSASIIphsGUI.py

    r3733 r3736  
    19941994        def ModulatedSizer(name):
    19951995           
    1996             def showSSG(msg,text,table):
    1997                 'Show the symmetry information, redraw window after'
    1998                 dlg = G2G.SGMessageBox(General,msg,text,table)
    1999                 dlg.CenterOnParent()
    2000                 dlg.ShowModal()
    2001                 dlg.Destroy()
    2002                 UpdateGeneral()
    2003                
     1996#            def showSSG(msg,text,table):
     1997#                'Show the symmetry information, redraw window after'
     1998#                dlg = G2G.SGMessageBox(General,msg,text,table)
     1999#                dlg.CenterOnParent()
     2000#                dlg.ShowModal()
     2001#                dlg.Destroy()
     2002#                UpdateGeneral()
     2003#               
    20042004            def OnSuperEnter(event):
    20052005                'Close dialog after enter is pressed'
    20062006                event.GetEventObject().Parent.EndModal(wx.ID_OK)
     2007               
     2008            def OnShowSOps(event):
     2009                SSGData = generalData['SSGData']
     2010                text,table = G2spc.SSGPrint(generalData['SGData'],SSGData)
     2011                msg = 'Superspace Group Information'
     2012                G2G.SGMessageBox(General,msg,text,table).ShowModal()
    20072013           
    20082014            def OnSuperGp(event):   #for HKLF needs to reject SSgps not agreeing with modVec!
     
    20562062                    modSymb = SSGData['modSymb']
    20572063                    generalData['SuperVec'][0] = G2spc.SSGModCheck(Vec,modSymb)[0]
    2058                     text,table = G2spc.SSGPrint(generalData['SGData'],SSGData)
    20592064                    generalData['SSGData'] = SSGData
    20602065                    generalData['SuperSg'] = SSymbol
    2061                     msg = 'Superspace Group Information'
    2062                     wx.CallAfter(showSSG,msg,text,table)
    2063                     # N.B. showSSG calls UpdateGeneral
     2066                    OnShowSOps(event)
    20642067                else:
    20652068                    # needed in case someone manually enters an invalid SSG?
    20662069                    Text = '\n'.join([E+'\nSuperspace Group entry ignored'])
    20672070                    G2G.G2MessageBox(parent,Text,'Superspace Group Error')
    2068                     wx.CallAfter(UpdateGeneral)
     2071                wx.CallAfter(UpdateGeneral)
    20692072                   
    20702073            def OnVecRef(event):
     
    20982101            modSizer.Add((5,5),0)
    20992102            showOps = wx.Button(General,label='Show ops.')
    2100             showOps.Bind(wx.EVT_BUTTON,OnSuperGp)
     2103            showOps.Bind(wx.EVT_BUTTON,OnShowSOps)
    21012104            modSizer.Add(showOps,0,WACV)
    21022105            if PWDR:
  • trunk/GSASIIpwdGUI.py

    r3730 r3736  
    30043004    if 'C' in Inst['Type'][0] or 'PKS' in Inst['Type'][0]:
    30053005        wave = G2mth.getWave(Inst)
    3006         dmin = G2lat.Pos2dsp(Inst,Limits[1])
     3006        dmin = max(1.0,G2lat.Pos2dsp(Inst,Limits[1]))
    30073007    else:
    30083008        difC = Inst['difC'][1]
     
    32283228        SGData = ssopt.get('SGData',G2spc.SpcGroup(spc)[1])
    32293229        Symb = SGData['SpGrp']
     3230        M20 = X20 = 0.
    32303231        if ssopt.get('Use',False):
    32313232            SSGData = G2spc.SSpcGroup(SGData,ssopt['ssSymb'])[1]
     3233            if SSGData is None:
     3234                SSGData = G2spc.SSpcGroup(SGData,ssopt['ssSymb'][:-1])[1]     #skip trailing 's' for mag.
    32323235            Symb = SSGData['SSpGrp']
    32333236            Vec = ssopt['ModVec']
    32343237            maxH = ssopt['maxH']
    32353238            G2frame.HKL = G2pwd.getHKLMpeak(dmin,Inst,SGData,SSGData,Vec,maxH,A)
    3236             peaks = [G2indx.IndexSSPeaks(peaks[0],G2frame.HKL)[1],peaks[1]]   #keep esds from peak fit
    3237             M20,X20 = G2indx.calc_M20SS(peaks[0],G2frame.HKL)
     3239            if len(peaks[0]):           
     3240                peaks = [G2indx.IndexSSPeaks(peaks[0],G2frame.HKL)[1],peaks[1]]   #keep esds from peak fit
     3241                M20,X20 = G2indx.calc_M20SS(peaks[0],G2frame.HKL)
    32383242        else:
     3243            G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A,Inst)
    32393244            if len(peaks[0]):
    3240                 G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A,Inst)
    32413245                peaks = [G2indx.IndexPeaks(peaks[0],G2frame.HKL)[1],peaks[1]]   #keep esds from peak fit
    32423246                M20,X20 = G2indx.calc_M20(peaks[0],G2frame.HKL)
    3243             else:
    3244                 M20 = X20 = 0.
    3245                 G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A,Inst)
    32463247        G2frame.HKL = np.array(G2frame.HKL)
    32473248        if len(G2frame.HKL):
     
    33123313        item, cookie = G2frame.GPXtree.GetFirstChild(pId)
    33133314        while item:
    3314             Phases.append(G2frame.GPXtree.GetItemText(item))
    3315             item, cookie = G2frame.GPXtree.GetNextChild(pId, cookie)   
     3315            pName = G2frame.GPXtree.GetItemText(item)
     3316            Phase = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,pId,pName))
     3317            if not Phase['General']['SGData'].get('SGFixed',False):
     3318                Phases.append(G2frame.GPXtree.GetItemText(item))
     3319            item, cookie = G2frame.GPXtree.GetNextChild(pId, cookie)
     3320        if not len(Phases):
     3321                wx.MessageBox('NB: Magnetic phases from mcif files are not suitable for this purpose,\n because of space group symbol - operators mismatches',
     3322                    caption='No usable space groups',style=wx.ICON_EXCLAMATION)
     3323                return           
    33163324        pNum = G2G.ItemSelector(Phases,G2frame,'Select phase',header='Phase')
    33173325        if pNum is None: return
     
    33203328        Cell = Phase['General']['Cell']
    33213329        SGData = Phase['General']['SGData']
     3330        if Phase['General']['Type'] == 'nuclear' and 'MagSpGrp' in SGData:
     3331            SGData = G2spc.SpcGroup(SGData['SpGrp'])[1]
     3332        G2frame.dataWindow.RunSubGroups.Enable(True)
     3333        if 'SuperSg' in Phase['General'] or SGData.get('SGGray',False):
     3334            ssopt.update({'SGData':SGData,'ssSymb':Phase['General']['SuperSg'],'ModVec':Phase['General']['SuperVec'][0],'Use':True,'maxH':1})
     3335            ssopt['ssSymb'] = ssopt['ssSymb'].replace(',','')
     3336            ssSym = ssopt['ssSymb']
     3337            if SGData['SGGray']:
     3338                ssSym = ssSym[:-1]
     3339            if ssSym not in G2spc.SSChoice(SGData):
     3340                ssSym = ssSym.split(')')[0]+')000'
     3341                ssopt['ssSymb'] = ssSym
     3342                wx.MessageBox('Super space group '+SGData['SpGrp']+ssopt['ssSymb']+' not valid;\n It is set to '+ssSym,
     3343                    caption='Unusable super space group',style=wx.ICON_EXCLAMATION)
     3344            G2frame.dataWindow.RunSubGroups.Enable(False)
    33223345        SpGrp = SGData['SpGrp']
    33233346        if 'mono' in SGData['SGSys']:
    33243347            SpGrp = G2spc.fixMono(SpGrp)
    33253348            if SpGrp == None:
    3326                 wx.MessageBox('Unusable space group',caption='Monoclinic '+SGData['SpGrp']+' not usable here',style=wx.ICON_EXCLAMATION)
     3349                wx.MessageBox('Monoclinic '+SGData['SpGrp']+' not usable here',caption='Unusable space group',style=wx.ICON_EXCLAMATION)
    33273350                return
    33283351        controls[13] = SpGrp
     
    33373360        if 'N' in Inst['Type'][0]:
    33383361            if not ssopt.get('Use',False):
    3339                 G2frame.dataWindow.RunSubGroupsMag.Enable(True)
    3340         G2frame.dataWindow.RunSubGroups.Enable(True)
     3362                G2frame.dataWindow.RunSubGroups.Enable(True)
     3363        data = controls,bravais,cells,dminx,ssopt,magcells
    33413364        G2frame.GPXtree.SetItemPyData(UnitCellsId,data)
    33423365        G2frame.dataWindow.RefineCell.Enable(True)
     
    42294252        ssChoice = G2spc.SSChoice(SGData)
    42304253        if ssopt['ssSymb'] not in ssChoice:
    4231             ssopt['ssSymb'] = ssChoice[0]
     4254            ssopt['ssSymb'] = ssopt['ssSymb'][:-1]
    42324255        ssSizer = wx.BoxSizer(wx.HORIZONTAL)
    42334256        ssSizer.Add(wx.StaticText(G2frame.dataWindow,label=' Supersymmetry space group: '+SpSg+' '),0,WACV)
  • trunk/GSASIIspc.py

    r3729 r3736  
    408408    SGText = []
    409409    SGText.append(' Space Group: '+SGData['SpGrp'])
    410     if SGData.get('SGGray',False): SGText[-1] += " 1'"
     410    if SGData.get('SGGray',False):
     411        SGText[-1] += " 1'"
     412        Mult //= 2
    411413    CentStr = 'centrosymmetric'
    412414    if not SGData['SGInv']:
     
    16381640    elif SGData['SGLaue'] in ['3R','3mR']:
    16391641        return '(3+1) superlattices not defined for rhombohedral settings - use hexagonal setting',None
    1640     if SGData['SGGray'] and SSymbol[-1] == 's':
    1641         SSymbol = SSymbol[:-1]
     1642#    if SGData['SGGray'] and SSymbol[-1] == 's':
     1643#        SSymbol = SSymbol[:-1]
    16421644    try:
    16431645        modsym,gensym = splitSSsym(SSymbol)
     
    16911693    Gets the unique set of possible super space groups for a given space group
    16921694    '''
    1693     laueSS = {'-1':['(abg)',],
    1694             '2/m':['(a0g)','(a1/2g)','(0b0)','(1/2b0)','(0b1/2)','(1/2b1/2)'],
    1695             'mmm':['(00g)','(1/20g)','(01/2g)','(1/21/2g)','(10g)','(01g)',
    1696                    '(a00)','(a1/20)','(a01/2)','(a1/21/2)','(a10)','(a01)',
    1697                    '(0b0)','(1/2b0)','(0b1/2)','(1/2b1/2)','(1b0)','(0b1)',],
    1698             '4/m':['(00g)','(1/21/2g)'],
    1699             '4/mmm':['(00g)','(1/21/2g)'],
    1700             '3':['(00g)','(1/31/3g)'],
    1701             '3m1':['(00g)'],
    1702             '31m':['(00g)','(1/31/3g)'],
    1703             '6/m':['(00g)',],
    1704             '6/mmm':['(00g)',],
    1705             'm3':['',],'m3m':['',]}
     1695    ptgpSS = {'1':['(abg)',],'-1':['(abg)',],
     1696                   
     1697        '2':['(a0g)','(a1/2g)','(0b0)','(1/2b0)','(0b1/2)','(1/2b1/2)'],
     1698        'm':['(a0g)','(a1/2g)','(0b0)','(1/2b0)','(0b1/2)','(1/2b1/2)'],
     1699        '2/m':['(a0g)','(a1/2g)','(0b0)','(1/2b0)','(0b1/2)','(1/2b1/2)'],
     1700       
     1701        '222':['(00g)','(1/20g)','(01/2g)','(1/21/2g)','(10g)','(01g)',
     1702               '(a00)','(a1/20)','(a01/2)','(a1/21/2)','(a10)','(a01)',
     1703               '(0b0)','(1/2b0)','(0b1/2)','(1/2b1/2)','(1b0)','(0b1)',],
     1704        'mm2':['(00g)','(1/20g)','(01/2g)','(1/21/2g)','(10g)','(01g)',
     1705               '(a00)','(a1/20)','(a01/2)','(a1/21/2)','(a10)','(a01)',
     1706               '(0b0)','(1/2b0)','(0b1/2)','(1/2b1/2)','(1b0)','(0b1)',],
     1707        'm2m':['(00g)','(1/20g)','(01/2g)','(1/21/2g)','(10g)','(01g)',
     1708               '(a00)','(a1/20)','(a01/2)','(a1/21/2)','(a10)','(a01)',
     1709               '(0b0)','(1/2b0)','(0b1/2)','(1/2b1/2)','(1b0)','(0b1)',],
     1710        '2mm':['(00g)','(1/20g)','(01/2g)','(1/21/2g)','(10g)','(01g)',
     1711               '(a00)','(a1/20)','(a01/2)','(a1/21/2)','(a10)','(a01)',
     1712               '(0b0)','(1/2b0)','(0b1/2)','(1/2b1/2)','(1b0)','(0b1)',],
     1713        'mmm':['(00g)','(1/20g)','(01/2g)','(1/21/2g)','(10g)','(01g)',
     1714               '(a00)','(a1/20)','(a01/2)','(a1/21/2)','(a10)','(a01)',
     1715               '(0b0)','(1/2b0)','(0b1/2)','(1/2b1/2)','(1b0)','(0b1)',],
     1716               
     1717        '4':['(00g)','(1/21/2g)'],'4mm':['(00g)','(1/21/2g)'],
     1718        '4/m':['(00g)','(1/21/2g)'],
     1719        '422':['(00g)','(1/21/2g)'],'-4m2':['(00g)','(1/21/2g)'],'-42m':['(00g)','(1/21/2g)'],
     1720        '4/mmm':['(00g)','(1/21/2g)'],
     1721       
     1722        '3':['(00g)','(1/31/3g)'],
     1723        '32':['(00g)'],'3m':['(00g)'],
     1724        '321':['(00g)'],'3m1':['(00g)'],
     1725        '312':['(00g)','(1/31/3g)'],'31m':['(00g)','(1/31/3g)'],
     1726       
     1727        '6':['(00g)',],'6/m':['(00g)',],'-62m':['(00g)',],'-6m2':['(00g)',],
     1728        '622':['(00g)',],'6/mmm':['(00g)',],'6mm':['(00g)',],
     1729       
     1730        '23':['',],'m3':['',],'432':['',],'-43m':['',],'m3m':['',]}
    17061731           
    1707     laueTS = {'-1':['',],
    1708             '2/m':['','s','0s','ss','s0'],
    1709             'mmm':['','s00','0s0','00s','ss0','s0s','0ss','q00','0q0','00q','0qq','q0q','qq0'],
    1710             '4/m':['','q','s','s0',],
    1711             '4/mmm':['','q00','s00','s0s','ss0','0ss','qq0','qqs','0q0','s0s0','00ss','s00s','ss00','0ss0','0s0s'],
    1712             '3':['','t'],
    1713             '3m1':['','t0','0s','t00','0s0'],
    1714             '31m':['','t00','0ss'],
    1715             '6/m':['','h','t','s','s0'],
    1716             '6/mmm':['','h00','t00','s00','ss0','0ss','s0s','s0s0','00ss','s00s','ss00','0ss0','0s0s'],
    1717             'm3':['',],'m3m':['',]}
    1718     laue = SGData['SGLaue']
     1732    ptgpTS = {'1':['0',],'-1':['0',],
     1733             
     1734        '2':['0','s'],'m':['0','s'],
     1735        '2/m':['00','0s','ss','s0'],
     1736       
     1737        '222':['000','s00','0s0','00s',],
     1738        'mm2':['000','s00','0s0','00s','ss0','s0s','0ss','q00','0q0','00q','0qq','q0q','qq0'],
     1739        'm2m':['000','s00','0s0','00s','ss0','s0s','0ss','q00','0q0','00q','0qq','q0q','qq0'],
     1740        '2mm':['000','s00','0s0','00s','ss0','s0s','0ss','q00','0q0','00q','0qq','q0q','qq0'],
     1741        'mmm':['000','s00','0s0','00s','ss0','s0s','0ss','q00','0q0','00q','0qq','q0q','qq0'],
     1742       
     1743        '4':['0','q','s'],'4mm':['000','q00','s00','s0s','ss0','0ss','qq0','qqs'],
     1744        '4/m':['00','s0'],'-4m2':['000','0s0','0q0'],'-42m':['000','00s'],
     1745        '422':['000','q00','s00','s0s','ss0','0ss','qq0','qqs','0q0'],
     1746        '4/mmm':['0000','s0s0','00ss','s00s','ss00','0ss0','0s0s'],
     1747       
     1748        '3':['0','t'],
     1749        '32':['00','t0'],'3m':['00','0s'],
     1750        '321':['000','t00'],'3m1':['000','0s0'],
     1751        '312':['000','t00'],'31m':['000','00s'],
     1752       
     1753        '6':['0','h','t','s'],
     1754        '6/m':['00','s0'],'-62m':['000','00s'],'-6m2':['000','0s0'],
     1755        '622':['000','h00','t00','s00',],'6mm':['000','ss0','s0s','0ss',],
     1756        '6/mmm':['0000','s0s0','00ss','s00s','ss00','0ss0','0s0s'],
     1757       
     1758        '23':['',],'m3':['',],'432':['',],'-43m':['',],'m3m':['',]}
     1759   
     1760    ptgp = SGData['SGPtGrp']
    17191761    SSChoice = []
    1720     for ax in laueSS[laue]:
    1721         for sx in laueTS[laue]:
     1762    for ax in ptgpSS[ptgp]:
     1763        for sx in ptgpTS[ptgp]:
    17221764            SSChoice.append(ax+sx)               
    17231765    ssChoice = []
     
    17321774    return ssChoice
    17331775
     1776def fixSSymb(ssSymb,SGData):
     1777    sgPtGp = SGData['SGPtGrp']
     1778    ssSymb += ' '
     1779    if ssSymb.rfind('0000 ') > 0:
     1780        ssSymb = ssSymb.replace('0000 ','')
     1781    elif ssSymb.rfind('000 ') > 0 and not sgPtGp in ['4/mmm','6/mmm']:
     1782        ssSymb = ssSymb.replace('000 ','')
     1783    elif ssSymb.rfind('00 ') > 0:
     1784        ssSymb = ssSymb.replace('00 ','')
     1785    elif ssSymb.rfind('0 ') > 0:
     1786        ssSymb = ssSymb.replace('0 ','')
     1787    return ssSymb
     1788       
    17341789def fixGray(SGData,SSymbol):
    17351790    modsym,gensym = SSymbol.replace(' ','').split(')')
     
    18011856        SGTable - list of strings for each of the operations
    18021857    '''
    1803     Mult = len(SSGData['SSGCen'])*len(SSGData['SSGOps'])*(int(SGData['SGInv'])+1)
     1858    nCen = len(SSGData['SSGCen'])
     1859    Mult = nCen*len(SSGData['SSGOps'])*(int(SGData['SGInv'])+1)
     1860    if SGData.get('SGFixed',False):
     1861        Mult = len(SSGData['SSGCen'])*len(SSGData['SSGOps'])
     1862    SSsymb = SSGData['SSpGrp']
     1863    if SGData.get('SGGray',False):
     1864        Mult //= 2
     1865    else:
     1866        if "1'" in SSsymb:
     1867            nCen //= 2
     1868            Mult //= 2
     1869            SSsymb = SSsymb.replace("1'",'')[:-1]
    18041870    SSGText = []
    1805     SSGText.append(' Superspace Group: '+SSGData['SSpGrp'])
     1871    SSGText.append(' Superspace Group: '+SSsymb)
    18061872    CentStr = 'centrosymmetric'
    18071873    if not SGData['SGInv']:
     
    18271893    if len(SSGData['SSGCen']) > 1:
    18281894        SSGText.append(' The equivalent positions are:')
    1829         SSGText.append(' ('+SSLatt2text(SSGData['SSGCen'])+')+\n')
     1895        SSGText.append(' ('+SSLatt2text(SSGData['SSGCen'][:nCen])+')+\n')
    18301896    else:
    18311897        SSGText.append(' The equivalent positions are:\n')
     
    22202286    DHKL = np.reshape(np.inner(HKLS,OpM)-HKL,(-1,4))
    22212287    PHKL = np.reshape(np.inner(HKLS,OpT),(-1,))
    2222     for dhkl,phkl in zip(DHKL,PHKL)[1:]:    #skip identity
     2288    for dhkl,phkl in list(zip(DHKL,PHKL))[1:]:    #skip identity
    22232289        if dhkl.any():
    22242290            continue
     
    28422908        dMTP = []
    28432909        CSI = [np.zeros((6,3),dtype='i'),np.zeros((6,3))]
    2844         print(siteSym)
    28452910        if siteSym == '1':
    28462911            CSI = [[1,0,0],[2,0,0],[3,0,0],[4,0,0],[5,0,0],[6,0,0]],6*[[1.,0.,0.],]
  • trunk/imports/G2phase_CIF.py

    r3710 r3736  
    188188                    sspgrp[1] = "("+sspgrp[1]
    189189                    SpGrp = sspgrp[0]
     190                    if "1'" in SpGrp:       #nonmagnetics can't be gray
     191                        SpGrp = SpGrp.replace("1'",'')
     192                        sspgrp[1] = sspgrp[1][:-1]  #take off extra 's'
    190193                    SpGrp = G2spc.StandardizeSpcName(SpGrp)
    191194                    self.Phase['General']['Type'] = 'nuclear'
     
    194197                    self.warnings += 'Space group name '+sspgrp[0]+sspgrp[1]+' not recognized by GSAS-II'
    195198                    return False
    196                 SuperSg = sspgrp[1].replace('\\','')
     199                SuperSg = sspgrp[1].replace('\\','').replace(',','')
    197200                SuperVec = [[0,0,.1],False,4]
    198201            else:   #not incommensurate
     
    593596                self.MPhase['General']['Super'] = Super
    594597                if Super:
    595                     if self.MPhase['General']['SGData']['SGGray']:
    596                         SuperSg += 's'
    597598                    self.MPhase['General']['Modulated'] = True
    598599                    self.MPhase['General']['SuperVec'] = SuperVec
    599600                    self.MPhase['General']['SuperSg'] = SuperSg
     601                    if self.MPhase['General']['SGData']['SGGray']:
     602                        self.MPhase['General']['SuperSg'] += 's'
    600603                if 'mcif' not in filename:
    601604                    self.Phase = copy.deepcopy(self.MPhase)
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