Changeset 1637 for trunk/GSASIIspc.py


Ignore:
Timestamp:
Feb 6, 2015 3:09:50 PM (8 years ago)
Author:
vondreele
Message:

fixes to peak indexing routines; new Inst argument for getHKLpeak messed up indexing routines. Now optional at end of arguments.
some more work on SS constraints.

File:
1 edited

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  • trunk/GSASIIspc.py

    r1636 r1637  
    14921492    SSop = []
    14931493    Sop = []
     1494    Sdtau = []
    14941495    for iop,Op in enumerate(SGOps):         
    14951496        nxyz = (np.inner(Op[0],xyz)+Op[1])%1.
     
    14971498            SSop.append(SSGOps[iop])
    14981499            Sop.append(SGOps[iop])
     1500            ssopinv = nl.inv(SSGOps[iop][0])
     1501            mst = ssopinv[3][:3]
     1502            epsinv = ssopinv[3][3]
     1503            Sdtau.append(np.sum(mst*(XYZ-SGOps[iop][1])-epsinv*SSGOps[iop][1][3]))
     1504    Sdtau = np.array(Sdtau)
     1505    SdIndx = np.argsort(Sdtau)
     1506    print SdIndx
    14991507    OpText =  [MT2text(s).replace(' ','') for s in Sop]         #debug?
    15001508    SSOpText = [SSMT2text(ss).replace(' ','') for ss in SSop]   #debug?
     
    15341542    dXTP = []
    15351543    dUTP = []
    1536     for sop,ssop in zip(Sop,SSop):
     1544    for i in SdIndx:
     1545        sop = Sop[i]
     1546        ssop = SSop[i]
    15371547        fsc = np.ones(2,dtype='i')
    15381548        xsc = np.ones(6,dtype='i')
     
    15461556        if np.any(dtau%.5):
    15471557            dT = np.tan(np.pi*np.sum(dtau))
    1548         print sdet,ssdet,dtau,np.sum(dtau),dT
    15491558        tauT = np.inner(mst,XYZ-sop[1])+epsinv*(tau-ssop[1][3])
    15501559        if waveType == 'Fourier':
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