Changeset 1572 for trunk/GSASIIpwd.py


Ignore:
Timestamp:
Nov 17, 2014 4:37:02 PM (7 years ago)
Author:
vondreele
Message:

complete SS indexing, apply hklm extinction rules
cleanup indexing, cell refine, load cell, make new phase, calibration, etc.

File:
1 edited

Legend:

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  • trunk/GSASIIpwd.py

    r1571 r1572  
    808808def getHKLMpeak(dmin,SGData,SSGData,Vec,maxH,A):
    809809    'needs a doc string'
    810     HKL = G2lat.GenHLaue(dmin,SGData,A)       
    811810    HKLs = []
    812811    vec = np.array(Vec)
     812    vstar = np.sqrt(G2lat.calc_rDsq(vec,A))     #find extra needed for -n SS reflections
     813    dvec = 1./(maxH*vstar+1./dmin)
     814    HKL = G2lat.GenHLaue(dvec,SGData,A)       
    813815    SSdH = [vec*h for h in range(-maxH,maxH+1)]
    814816    SSdH = dict(zip(range(-maxH,maxH+1),SSdH))
    815817    for h,k,l,d in HKL:
    816818        ext = G2spc.GenHKLf([h,k,l],SGData)[0]
    817         if not ext:
     819        if not ext and d >= dmin:
    818820            HKLs.append([h,k,l,0,d,-1])
    819821        for dH in SSdH:
     
    823825                d = 1/np.sqrt(G2lat.calc_rDsq(H,A))
    824826                if d >= dmin:
    825                     HKLs.append([h,k,l,dH,d,-1])
     827                    HKLM = np.array([h,k,l,dH])
     828                    if G2spc.checkSSextc(HKLM,SSGData[1]):
     829                        HKLs.append([h,k,l,dH,d,-1])
    826830    return HKLs
    827831
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