Ignore:
Timestamp:
May 12, 2018 7:30:39 PM (4 years ago)
Author:
vondreele
Message:
 
File:
1 edited

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  • trunk/GSASIIstrMath.py

    r3380 r3383  
    27282728            Sgam *= np.sqrt((sinP*parmDict[phfx+'Size;a'])**2+(cosP*parmDict[phfx+'Size;i'])**2)
    27292729        else:           #ellipsoidal crystallites
    2730             Sij =[parmDict[phfx+'Size:%d'%(i)] for i in range(6)]
     2730            Sij =[parmDict[phfx+'Size;%d'%(i)] for i in range(6)]
    27312731            H = np.array(refl[:3])
    27322732            lenR = G2pwd.ellipseSize(H,Sij,GB)
     
    27592759            Sgam *= np.sqrt((sinP*parmDict[phfx+'Size;a'])**2+(cosP*parmDict[phfx+'Size;i'])**2)
    27602760        else:           #ellipsoidal crystallites   #OK
    2761             Sij =[parmDict[phfx+'Size:%d'%(i)] for i in range(6)]
     2761            Sij =[parmDict[phfx+'Size;%d'%(i)] for i in range(6)]
    27622762            H = np.array(refl[:3])
    27632763            lenR = G2pwd.ellipseSize(H,Sij,GB)
     
    27942794        #crystallite size derivatives
    27952795        if calcControls[phfx+'SizeType'] == 'isotropic':
    2796             Sgam = 1.8*wave/(np.pi*parmDict[phfx+'Size;i']*costh)
    2797             gamDict[phfx+'Size;i'] = -1.8*wave*parmDict[phfx+'Size;mx']/(np.pi*costh)
     2796            Sgam = 1.8*wave/(np.pi*costh*parmDict[phfx+'Size;i'])
     2797            gamDict[phfx+'Size;i'] = -1.8*wave*parmDict[phfx+'Size;mx']/(np.pi*costh*parmDict[phfx+'Size;i']**2)
    27982798            sigDict[phfx+'Size;i'] = -3.6*Sgam*wave*(1.-parmDict[phfx+'Size;mx'])**2/(np.pi*costh*ateln2)
    27992799        elif calcControls[phfx+'SizeType'] == 'uniaxial':
     
    28142814        else:           #ellipsoidal crystallites
    28152815            const = 1.8*wave/(np.pi*costh)
    2816             Sij =[parmDict[phfx+'Size:%d'%(i)] for i in range(6)]
     2816            Sij =[parmDict[phfx+'Size;%d'%(i)] for i in range(6)]
    28172817            H = np.array(refl[:3])
    28182818            lenR,dRdS = G2pwd.ellipseSizeDerv(H,Sij,GB)
    28192819            Sgam = const/lenR
    2820             for i,item in enumerate([phfx+'Size:%d'%(j) for j in range(6)]):
     2820            for i,item in enumerate([phfx+'Size;%d'%(j) for j in range(6)]):
    28212821                gamDict[item] = -(const/lenR**2)*dRdS[i]*parmDict[phfx+'Size;mx']
    28222822                sigDict[item] = -2.*Sgam*(const/lenR**2)*dRdS[i]*(1.-parmDict[phfx+'Size;mx'])**2/ateln2
     
    28812881        else:           #OK  ellipsoidal crystallites
    28822882            const = 1.e-4*parmDict[hfx+'difC']*refl[4+im]**2
    2883             Sij =[parmDict[phfx+'Size:%d'%(i)] for i in range(6)]
     2883            Sij =[parmDict[phfx+'Size;%d'%(i)] for i in range(6)]
    28842884            H = np.array(refl[:3])
    28852885            lenR,dRdS = G2pwd.ellipseSizeDerv(H,Sij,GB)
    28862886            Sgam = const/lenR
    2887             for i,item in enumerate([phfx+'Size:%d'%(j) for j in range(6)]):
     2887            for i,item in enumerate([phfx+'Size;%d'%(j) for j in range(6)]):
    28882888                gamDict[item] = -(const/lenR**2)*dRdS[i]*parmDict[phfx+'Size;mx']
    28892889                sigDict[item] = -2.*Sgam*(const/lenR**2)*dRdS[i]*(1.-parmDict[phfx+'Size;mx'])**2/ateln2
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