Changeset 3435 for trunk/GSASIIpwd.py


Ignore:
Timestamp:
Jun 14, 2018 3:31:10 PM (3 years ago)
Author:
vondreele
Message:

make new routine GetSpGrpfromUser? & use it inGeneral & Transform fo space group input
modify getHKLpeak to check for magnetic space group extinctions - passes hkl that is allowed by either.
modify G2pwdGUI to retain SGData in Unit Cell data (in ssopts dict)

File:
1 edited

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  • trunk/GSASIIpwd.py

    r3231 r3435  
    10231023
    10241024def getHKLpeak(dmin,SGData,A,Inst=None):
    1025     'needs a doc string'
     1025    '''
     1026    Generates allowed by symmetry reflections with d >= dmin
     1027    NB: GenHKLf & checkMagextc return True for extinct reflections
     1028
     1029    :param dmin:  minimum d-spacing
     1030    :param SGData: space group data obtained from SpcGroup
     1031    :param A: lattice parameter terms A1-A6
     1032    :param Inst: instrument parameter info
     1033    :returns: HKLs: list hkl, etc for allowed reflections
     1034
     1035    '''
    10261036    HKL = G2lat.GenHLaue(dmin,SGData,A)       
    10271037    HKLs = []
    10281038    for h,k,l,d in HKL:
    10291039        ext = G2spc.GenHKLf([h,k,l],SGData)[0]
     1040        if ext and 'MagSpGrp' in SGData:
     1041            ext = G2spc.checkMagextc([h,k,l],SGData)
    10301042        if not ext:
    10311043            if Inst == None:
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