Changeset 3777 for trunk/GSASIImath.py


Ignore:
Timestamp:
Jan 9, 2019 10:51:24 AM (3 years ago)
Author:
vondreele
Message:

fix wx.SAVE --> wx.FD_SAVE bug
work on incommensurate magnetic structure factor calcs. close but no cigar yet

File:
1 edited

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  • trunk/GSASIImath.py

    r3774 r3777  
    13461346        Umod = 1.0
    13471347    if nWaves[3]:
    1348         tauM = np.arange(1.,nWaves[1]+1-nx)[:,nxs]*glTau  #Mwaves x ngl
     1348        tauM = np.arange(1.,nWaves[3]+1-nx)[:,nxs]*glTau  #Mwaves x ngl
    13491349        MmodA = Am[:,:,:,nxs]*np.sin(twopi*tauM[nxs,:,nxs,:]) #atoms X waves X 3 X ngl
    13501350        MmodB = Bm[:,:,:,nxs]*np.cos(twopi*tauM[nxs,:,nxs,:]) #ditto
     
    13591359    H: array nRefBlk x ops X hklt
    13601360    HP: array nRefBlk x ops X hklt proj to hkl
     1361    nWaves: list number of waves for frac, pos, uij & mag
    13611362    Fmod: array 2 x atoms x waves    (sin,cos terms)
    13621363    Xmod: array atoms X 3 X ngl
     
    13661367    '''
    13671368   
    1368     if nWaves[2]:
     1369    if nWaves[2]:       #uij (adp) waves
    13691370        if len(HP.shape) > 2:
    13701371            HbH = np.exp(-np.sum(HP[:,:,nxs,nxs,:]*np.inner(HP,Umod),axis=-1)) # refBlk x ops x atoms x ngl add Overhauser corr.?
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