Ignore:
Timestamp:
Oct 15, 2015 3:29:26 PM (6 years ago)
Author:
vondreele
Message:

minor work on SS structure factors

File:
1 edited

Legend:

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Added
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  • trunk/GSASIIstrMath.py

    r2005 r2006  
    10661066            fa = np.array([np.reshape(((FF+FP).T-Bab).T,cosp.shape)*cosp*Tcorr,-Flack*FPP*sinp*Tcorr])
    10671067            fb = np.array([Flack*FPP*cosp*Tcorr,np.reshape(((FF+FP).T-Bab).T,sinp.shape)*sinp*Tcorr])
    1068         GfpuA = G2mth.Modulation(waveTypes,Uniq,FSSdata,XSSdata,USSdata,Mast) #2 x refBlk x sym X atoms
    1069         fag = fa*GfpuA[0]-fb*GfpuA[1]
     1068        GfpuA = G2mth.Modulation(waveTypes,Uniq,Phi,FSSdata,XSSdata,USSdata,Mast) #2 x refBlk x sym X atoms
     1069        fag = fa*GfpuA[0]-fb*GfpuA[1]   #real; 2 x refBlk x sym x atoms
    10701070        fbg = fb*GfpuA[0]+fa*GfpuA[1]
    1071         fas = np.sum(np.sum(fag,axis=-1),axis=-1)
     1071        fas = np.sum(np.sum(fag,axis=-1),axis=-1)   #2 x refBlk; sum sym & atoms
    10721072        fbs = np.sum(np.sum(fbg,axis=-1),axis=-1)
    1073 #        GSASIIpath.IPyBreak()
     1073   #     GSASIIpath.IPyBreak()
    10741074        if 'P' in calcControls[hfx+'histType']:
    10751075            refl.T[10] = np.sum(fas**2,axis=0)+np.sum(fbs**2,axis=0)
     
    10821082                refl.T[11] = atan2d(fbs[0].T[0],fas[0].T[0])  #ignore f' & f"
    10831083            else:
    1084                 refl.T[10] = np.sum(fas**2,axis=0)+np.sum(fbs**2,axis=0)
     1084                refl.T[10] = np.sum(fas**2,axis=0)+np.sum(fbs**2,axis=0)    #sum of squares
    10851085                refl.T[8] = np.copy(refl.T[10])               
    10861086                refl.T[11] = atan2d(fbs[0],fas[0])  #ignore f' & f"
     
    11971197        fot = (FF+FP-Bab)*Tcorr     #ops x atoms
    11981198        fotp = FPP*Tcorr            #ops x atoms
    1199         GfpuA,dGdf,dGdx,dGdu = G2mth.ModulationDerv(waveTypes,Uniq,Hij,FSSdata,XSSdata,USSdata,Mast)
     1199        GfpuA,dGdf,dGdx,dGdu = G2mth.ModulationDerv(waveTypes,Uniq,Phi,Hij,FSSdata,XSSdata,USSdata,Mast)
    12001200        # derivs are: ops x atoms x waves x 1,3,or 6 parms as [real,imag] parts
    12011201        fa = np.array([((FF+FP).T-Bab).T*cosp*Tcorr,-Flack*FPP*sinp*Tcorr]) # array(2,nTwin,nEqv,nAtoms)
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