Ignore:
Timestamp:
Jul 22, 2021 2:09:36 PM (3 months ago)
Author:
vondreele
Message:

change incommensurate magneti str. fctr. equations
avoid search for modulation vector when no peaks were fitted.

File:
1 edited

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Added
Removed
  • trunk/GSASIIstrMath.py

    r4997 r4999  
    15101510        Nops *= 2
    15111511    SSGMT = np.array([ops[0].T for ops in SSGData['SSGOps']])
     1512    GamI = np.array([ops[0][3,3] for ops in SSGData['SSGOps']])
     1513    if SGData['SGInv']:
     1514        GamI = np.hstack((GamI,-GamI))
     1515    GamI = np.hstack([GamI for cen in SGData['SGCen']])
     1516    if SGData['SGGray']:
     1517        GamI = np.hstack((GamI,GamI))
    15121518    SSGT = np.array([ops[1] for ops in SSGData['SSGOps']])
    15131519    SSCen = SSGData['SSGCen']
     
    15331539
    15341540        MmodAR,MmodBR,MmodAI,MmodBI = G2mth.MagMod(glTau,mXYZ,modQ,MSSdata,SGData,SSGData)  #Ntau,Nops,Natm,Mxyz cos,sin parts sum matches drawing
     1541        MmodA = MmodAR+MmodBR
     1542        MmodB = MmodAI+MmodBI
    15351543       
    15361544        if not SGData['SGGray']:    #for fixed Mx,My,Mz
     
    16191627                fbm0 = TMcorr[:,nxs,:,nxs]*GSdata[nxs,:,:,:]*sinm[:,:,:,nxs]
    16201628#  calc mag. structure factors; Nref,Ntau,Nops,Natm,Mxyz                           
    1621             fams = TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(H[3,i]!=0,(
     1629            fams = TMcorr[:,nxs,nxs,:,nxs]*SGData['MagMom'][nxs,nxs,:,nxs,nxs]*np.array([np.where(H[3,i]!=0,(
    16221630                (MmodAR+H[3,i]*MmodBR)*cosm[i,nxs,:,:,nxs]+   
    1623                 (-MmodAI+H[3,i]*MmodBI)*sinm[i,nxs,:,:,nxs])*SGData['SpnFlp'][nxs,:,nxs,nxs],
     1631                GamI[nxs,:,nxs,nxs]*(-MmodAI+H[3,i]*MmodBI)*sinm[i,nxs,:,:,nxs]),
    16241632                0.) for i in range(mRef)])/2.          #Nref,Ntau,Nops,Natm,Mxyz
    16251633                       
    1626             fbms = TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(H[3,i]!=0,(
     1634            fbms = TMcorr[:,nxs,nxs,:,nxs]*SGData['MagMom'][nxs,nxs,:,nxs,nxs]*np.array([np.where(H[3,i]!=0,(
    16271635                (MmodAR+H[3,i]*MmodBR)*sinm[i,nxs,:,:,nxs]+   
    1628                 (-MmodAI+H[3,i]*MmodBI)*cosm[i,nxs,:,:,nxs])*SGData['SpnFlp'][nxs,:,nxs,nxs],
     1636                GamI[nxs,:,nxs,nxs]*(MmodAI-H[3,i]*MmodBI)*cosm[i,nxs,:,:,nxs]),
    16291637                0.) for i in range(mRef)])/2.          #Nref,Ntau,Nops,Natm,Mxyz
    16301638           
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