Changeset 4876 for trunk


Ignore:
Timestamp:
Apr 8, 2021 5:34:29 PM (6 months ago)
Author:
toby
Message:

fix cell offsets in CIF export

Location:
trunk
Files:
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIspc.py

    r4810 r4876  
    465465        operations as (M,T) values
    466466        (see ``SGOps`` in the :ref:`Space Group object<SGData_table>`)
    467       * G2oprList: The GSAS-II operations for each symmetry operation as
     467      * G2oprList: a list with the GSAS-II operations for each symmetry operation as
    468468        a tuple with (center,mult,opnum,opcode), where center is (0,0,0), (0.5,0,0),
    469469        (0.5,0.5,0.5),...; where mult is 1 or -1 for the center of symmetry
    470470        where opnum is the number for the symmetry operation, in ``SGOps``
    471471        (starting with 0) and opcode is mult*(100*icen+j+1).
     472      * G2opcodes: a list with the name that GSAS-II uses for each symmetry
     473        operation (same as opcode, above)
    472474    '''
    473475    SGTextList = []
  • trunk/GSASIIstrMain.py

    r4875 r4876  
    991991    SGData = DisAglData['SGData']
    992992    Cell = DisAglData['Cell']
    993 
    994993    Amat,Bmat = G2lat.cell2AB(Cell[:6])
    995994    covData = {}
     
    10291028                TxyzNames = [pfx+'dAx:%d'%(Tatom[0]),pfx+'dAy:%d'%(Tatom[0]),pfx+'dAz:%d'%(Tatom[0])]
    10301029                Xvcov = G2mth.getVCov(OxyzNames+TxyzNames,varyList,covMatrix)
    1031             result = G2spc.GenAtom(Tatom[3:6],SGData,False,Move=False)
    10321030            BsumR = (Radii[Oatom[2]][0]+Radii[Tatom[2]][0])*Factor[0]
    10331031            AsumR = (Radii[Oatom[2]][1]+Radii[Tatom[2]][1])*Factor[1]
    1034             for [Txyz,Top,Tunit,Spn] in result:
     1032            for [Txyz,Top,Tunit,Spn] in G2spc.GenAtom(Tatom[3:6],SGData,False,Move=False):
    10351033                Dx = (Txyz-np.array(Oatom[3:6]))+Units
    10361034                dx = np.inner(Amat,Dx)
  • trunk/exports/G2export_CIF.py

    r4868 r4876  
    10831083                    line += PutInCol(G2mth.ValEsd(D[3],sig,True),10)
    10841084                    line += "  1_555 "
    1085                     line += " {:3d}_".format(G2opcodes.index(D[2])+1)
    1086                     for d in D[1]:
    1087                         line += "{:1d}".format(d+5)
     1085                    symopNum = G2opcodes.index(D[2])
     1086                    line += " {:3d}_".format(symopNum+1)
     1087                    for d,o in zip(D[1],offsetList[symopNum]):
     1088                        line += "{:1d}".format(d-o+5)
    10881089                    if DisAngSel.get((i,tuple(D[0:3]))):
    10891090                        line += " no"
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