Changeset 3737 for trunk/GSASIIspc.py


Ignore:
Timestamp:
Nov 22, 2018 7:44:46 AM (3 years ago)
Author:
vondreele
Message:

reorder descriptions in front of G2ctrlGUI to alpha order - now easier to find stuff & add a couple more to list
use copy.deepcopy on PDF controls inside autointegrate
fixes to supersymmetry stuff & magnetic stuff to get correct cell multiplicities etc.
A fix t G2strIO to make ssymetry refinements work

File:
1 edited

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  • trunk/GSASIIspc.py

    r3736 r3737  
    410410    if SGData.get('SGGray',False):
    411411        SGText[-1] += " 1'"
    412         Mult //= 2
     412        if SGData.get('SGFixed',False): Mult //= 2
    413413    CentStr = 'centrosymmetric'
    414414    if not SGData['SGInv']:
     
    522522    OpsT = []
    523523    for item in table:
     524        if 'for' in item: continue
    524525        M,T = Text2MT(item.split(')')[1].replace(' ',''),CIF=True)
    525526        OpsM.append(M)
     
    532533    for cent in Cent:
    533534        for iop,opM in enumerate(list(OpsM)):
    534             txt = MT2text([opM,(OpsT[iop]+cent)%1.],reverse)
     535            txt = MT2text([opM,(OpsT[iop]+cent[:3])%1.],reverse)
    535536            OpText.append(txt.replace(' ','').lower())
    536537    return OpText
     
    15811582        elif SGData['SGPtGrp'] in ['622',]: #OK
    15821583            for i,j in enumerate([1,8,9]):
     1584#            for i,j in enumerate([2,3,8]):
    15831585                SSGOps[j][0][3,3] = SSGKl[i]
    15841586                if genQ[i]:
     
    16351637        return gensym
    16361638                           
    1637     Fracs = {'1/2':0.5,'1/3':1./3,'1':1.0,'0':0.,'s':.5,'t':1./3,'q':.25,'h':1./6,'a':0.,'b':0.,'g':0.}
     1639    Fracs = {'1/2':0.5,'1/3':1./3,'1':1.0,'0':0.,'s':.5,'t':1./3,'q':.25,'h':-1./6,'a':0.,'b':0.,'g':0.}
    16381640    if SGData['SGLaue'] in ['m3','m3m']:
    16391641        return '(3+1) superlattices not defined for cubic space groups',None
     
    16511653        SSGKl = fixMonoOrtho()
    16521654    Ngen = len(gensym)
     1655    if SGData.get('SGGray',False):
     1656        Ngen -= 1
    16531657    if len(gensym) and Ngen != len(SSGKl):
    16541658        return 'Wrong number of items in generator symbol '+''.join(gensym),None
     
    18151819    Splits supersymmetry symbol into two lists of strings
    18161820    '''
    1817     modsym,gensym = SSymbol.replace(' ','').split(')')
     1821    mssym = SSymbol.replace(' ','').split(')')
     1822    if len(mssym) > 1:
     1823        modsym,gensym = mssym
     1824    else:
     1825        modsym = mssym[0]
     1826        gensym = ''
    18181827    modsym = modsym.replace(',','')
    18191828    if "1'" in modsym:
     
    18621871    SSsymb = SSGData['SSpGrp']
    18631872    if SGData.get('SGGray',False):
    1864         Mult //= 2
     1873        if SGData.get('SGFixed',False): Mult //= 2
    18651874    else:
    1866         if "1'" in SSsymb:
     1875        if "1'" in SSsymb:  #leftover in nonmag phase in mcif file
    18671876            nCen //= 2
    18681877            Mult //= 2
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