Ignore:
Timestamp:
Sep 26, 2018 1:10:30 PM (4 years ago)
Author:
vondreele
Message:

Modify Transform tool to allow setting spins & displaying operators
Transform operation matches mag space group selection from Bilbao
select nonstandard orthorhombic works (except P 2221 & P 2'2'21) - get same set of mag atom site symmetries

File:
1 edited

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  • trunk/GSASIIlattice.py

    r3617 r3621  
    337337        newPhase['Draw Atoms'] = []
    338338    for atom in newAtoms:
    339         atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]+Uvec,invTrans,Vvec)%1.
     339        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]+Uvec,invTrans.T,Vvec)%1.
    340340        if atom[cia] == 'A':
    341341            atom[cia+2:cia+8] = TransformU6(atom[cia+2:cia+8],Trans)
     
    361361    cba = np.rot90(np.eye(3))
    362362    cba[1,1] *= -1      #makes c-ba
    363     Mats = {'abc':abc,'cab':np.roll(abc,1,1),'bca':np.roll(abc,2,1),
     363    Mats = {'abc':abc,'cab':np.roll(abc,2,1),'bca':np.roll(abc,1,1),
    364364            'acb':np.roll(cba,1,1),'bac':np.roll(cba,2,1),'cba':cba}        #ok
    365365    BNS = {'A':{'abc':'A','cab':'C','bca':'B','acb':'A','bac':'B','cba':'C'},   
     
    382382        lattSym = G2spc.getlattSym(Trans)
    383383        SpGrp = SGData['SpGrp']
    384         NTrans = np.inner(Mats[lattSym],Trans.T)        #ok
    385         spn[1:4] = np.inner(np.abs(Mats[lattSym]),spn[1:4])         #ok
    386         SGsym = G2spc.getlattSym(nl.inv(Mats[lattSym]).T)
     384        NTrans = np.inner(Mats[lattSym].T,Trans.T)        #ok
     385        spn[1:4] = np.inner(np.abs(nl.inv(Mats[lattSym])),spn[1:4])         #ok
     386        SGsym = G2spc.getlattSym(nl.inv(Mats[lattSym]))
    387387       
    388388        if lattSym != 'abc':
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