Changeset 3963 for trunk/GSASIIspc.py


Ignore:
Timestamp:
May 9, 2019 8:48:07 PM (3 years ago)
Author:
vondreele
Message:

change pylab to pyplot in fprime & absorb
undo the addition of S301 to the set for 3m1 Laue groups. Did bad things even if the fit was "improved". Can be reinstated if I can work out what went wrong.

File:
1 edited

Legend:

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  • trunk/GSASIIspc.py

    r3961 r3963  
    30143014    if laue in ['m3','m3m']:
    30153015        return ['S400','S220']
    3016     elif laue in ['6/m','6/mmm']:
     3016    elif laue in ['6/m','6/mmm','3m1']:
    30173017        return ['S400','S004','S202']
    3018     elif laue in ['31m','3','3m1']:
     3018    elif laue in ['31m','3']:
    30193019        return ['S400','S004','S202','S301']
    30203020    elif laue in ['3R','3mR']:
     
    31023102        Strm.append(h**4+k**4+l**4)
    31033103        Strm.append(3.0*((h*k)**2+(h*l)**2+(k*l)**2))
    3104     elif laue in ['6/m','6/mmm']:
     3104    elif laue in ['6/m','6/mmm','3m1']:
    31053105        Strm.append(h**4+k**4+2.0*k*h**3+2.0*h*k**3+3.0*(h*k)**2)
    31063106        Strm.append(l**4)
    31073107        Strm.append(3.0*((h*l)**2+(k*l)**2+h*k*l**2))
    3108     elif laue in ['31m','3','3m1']:
     3108    elif laue in ['31m','3']:
    31093109        Strm.append(h**4+k**4+2.0*k*h**3+2.0*h*k**3+3.0*(h*k)**2)
    31103110        Strm.append(l**4)
     
    31923192        U = np.inner(A.T,H)
    31933193        S = np.array(MustrainCoeff(U,SGData))
    3194         Sum = np.sqrt(np.sum(np.multiply(S,Shkl[:,nxs]),axis=0))
     3194        nS = S.shape[0]
     3195        Sum = np.sqrt(np.sum(np.multiply(S,Shkl[:nS,nxs]),axis=0))
    31953196        rad = np.sqrt(np.sum((Sum[:,nxs]*H)**2,axis=1))
    31963197        return (muiso-rad)**2
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