Ignore:
Timestamp:
Dec 3, 2014 4:33:28 PM (7 years ago)
Author:
vondreele
Message:

begin Pawley refinement stuff for incommensurate structures
Pawley SS reflections done
start on Refine for SS
only allow (3+1) supersymmetry - remove all (3+2) & (3+3) stuff
fix more bugs...

File:
1 edited

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  • trunk/GSASIIlattice.py

    r1587 r1594  
    3535import GSASIIpath
    3636import GSASIImath as G2mth
     37import GSASIIspc as G2spc
    3738GSASIIpath.SetVersionNumber("$Revision$")
    3839# trig functions in degrees
     
    853854                            HKL.append([h,k,l,1/math.sqrt(rdsq)])
    854855    return sortHKLd(HKL,True,True)
     856
     857def GenSSHLaue(dmin,SGData,SSGData,Vec,maxH,A):
     858    'needs a doc string'
     859    HKLs = []
     860    vec = np.array(Vec)
     861    vstar = np.sqrt(calc_rDsq(vec,A))     #find extra needed for -n SS reflections
     862    dvec = 1./(maxH*vstar+1./dmin)
     863    HKL = GenHLaue(dvec,SGData,A)       
     864    SSdH = [vec*h for h in range(-maxH,maxH+1)]
     865    SSdH = dict(zip(range(-maxH,maxH+1),SSdH))
     866    for h,k,l,d in HKL:
     867        ext = G2spc.GenHKLf([h,k,l],SGData)[0]
     868        if not ext and d >= dmin:
     869            HKLs.append([h,k,l,0,d])
     870        for dH in SSdH:
     871            if dH:
     872                DH = SSdH[dH]
     873                H = [h+DH[0],k+DH[1],l+DH[2]]
     874                d = 1/np.sqrt(calc_rDsq(H,A))
     875                if d >= dmin:
     876                    HKLM = np.array([h,k,l,dH])
     877                    if G2spc.checkSSextc(HKLM,SSGData):
     878                        HKLs.append([h,k,l,dH,d])   
     879    return sortHKLd(HKLs,True,True,True)
    855880
    856881#Spherical harmonics routines
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