Changeset 1560


Ignore:
Timestamp:
Nov 3, 2014 4:13:39 PM (7 years ago)
Author:
vondreele
Message:

fix Dij calculations & derivatives

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstrMath.py

    r1559 r1560  
    14851485    else:
    14861486        for item in dDijDict:
    1487             dDijDict[item] *= -parmDict[hfx+'difC']*refl[4]**2/2.
     1487            dDijDict[item] *= -parmDict[hfx+'difC']*refl[4]**3/2.
    14881488    return dDijDict
    14891489   
     
    16271627        SGData = Phase['General']['SGData']
    16281628        SGMT = np.array([ops[0].T for ops in SGData['SGOps']])
    1629         A = [parmDict[pfx+'A%d'%(i)] for i in range(6)] #+GetDij(phfx,SGData,parmDict)
     1629        Dij = GetDij(phfx,SGData,parmDict)
     1630        A = [parmDict[pfx+'A%d'%(i)]+Dij[i] for i in range(6)]
    16301631        G,g = G2lat.A2Gmat(A)       #recip & real metric tensors
    16311632        GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies
     
    16431644                refl[5] = GetReflPos(refl,wave,A,hfx,calcControls,parmDict)         #corrected reflection position
    16441645                Lorenz = 1./(2.*sind(refl[5]/2.)**2*cosd(refl[5]/2.))           #Lorentz correction
    1645                 refl[5] += GetHStrainShift(refl,SGData,phfx,hfx,calcControls,parmDict)               #apply hydrostatic strain shift
     1646#                refl[5] += GetHStrainShift(refl,SGData,phfx,hfx,calcControls,parmDict)               #apply hydrostatic strain shift
    16461647                refl[6:8] = GetReflSigGamCW(refl,wave,G,GB,phfx,calcControls,parmDict)    #peak sig & gam
    16471648                refl[11:15] = GetIntensityCorr(refl,Uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)
     
    16831684                refl[5] = GetReflPos(refl,0.0,A,hfx,calcControls,parmDict)         #corrected reflection position
    16841685                Lorenz = sind(parmDict[hfx+'2-theta']/2)*refl[4]**4                                                #TOF Lorentz correction
    1685                 refl[5] += GetHStrainShift(refl,SGData,phfx,hfx,calcControls,parmDict)               #apply hydrostatic strain shift
     1686#                refl[5] += GetHStrainShift(refl,SGData,phfx,hfx,calcControls,parmDict)               #apply hydrostatic strain shift
    16861687                refl[6:8] = GetReflSigGamTOF(refl,G,GB,phfx,calcControls,parmDict)    #peak sig & gam
    16871688                refl[12:14] = GetReflAlpBet(refl,hfx,parmDict)
     
    17861787        pfx = '%d::'%(pId)
    17871788        phfx = '%d:%d:'%(pId,hId)
    1788         A = [parmDict[pfx+'A%d'%(i)] for i in range(6)] #+GetDij(phfx,SGData,parmDict)
     1789        Dij = GetDij(phfx,SGData,parmDict)
     1790        A = [parmDict[pfx+'A%d'%(i)]+Dij[i] for i in range(6)]
    17891791        G,g = G2lat.A2Gmat(A)       #recip & real metric tensors
    17901792        GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies
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