Changeset 553
 Timestamp:
 Apr 18, 2012 2:52:41 PM (11 years ago)
 File:

 1 edited
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trunk/GSASIIstruct.py
r547 r553 642 642 phaseVary += cellVary(pfx,SGData) 643 643 Natoms[pfx] = 0 644 if Atoms :644 if Atoms and not General['doPawley']: 645 645 if General['Type'] == 'nuclear': 646 646 Natoms[pfx] = len(Atoms) … … 946 946 print sigstr 947 947 948 if 'Pawley' in Phase['General']['Type']:948 if Phase['General']['doPawley']: 949 949 pawleyRef = Phase['Pawley ref'] 950 950 for i,refl in enumerate(pawleyRef): … … 2433 2433 GA,GB = G2lat.Gmat2AB(G) #Orthogonalization matricies 2434 2434 Vst = np.sqrt(nl.det(G)) #V* 2435 if 'Pawley' not in Phase['General']['Type']:2435 if not Phase['General']['doPawley']: 2436 2436 refList = StructureFactor(refList,G,hfx,pfx,SGData,calcControls,parmDict) 2437 2437 for refl in refList: … … 2444 2444 GetIntensityCorr(refl,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict) #puts corrections in refl[13] 2445 2445 refl[13] *= Vst*Lorenz 2446 if 'Pawley' in Phase['General']['Type']:2446 if Phase['General']['doPawley']: 2447 2447 try: 2448 2448 refl[9] = abs(parmDict[pfx+'PWLref:%d'%(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)])]) … … 2545 2545 G,g = G2lat.A2Gmat(A) #recip & real metric tensors 2546 2546 GA,GB = G2lat.Gmat2AB(G) #Orthogonalization matricies 2547 if 'Pawley' not in Phase['General']['Type']:2547 if not Phase['General']['doPawley']: 2548 2548 dFdvDict = StructureFactorDerv(refList,G,hfx,pfx,SGData,calcControls,parmDict) 2549 2549 for iref,refl in enumerate(refList): … … 2551 2551 h,k,l = refl[:3] 2552 2552 dIdsh,dIdsp,dIdpola,dIdPO,dFdODF,dFdSA = GetIntensityDerv(refl,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict) 2553 if 'Pawley' in Phase['General']['Type']:2553 if Phase['General']['doPawley']: 2554 2554 try: 2555 2555 refl[9] = abs(parmDict[pfx+'PWLref:%d'%(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)])]) … … 2588 2588 dMdpk2[5] = 100.*dx*refl[13]*dMdipk2[0] 2589 2589 dervDict2 = {'int':dMdpk2[0],'pos':dMdpk2[1],'sig':dMdpk2[2],'gam':dMdpk2[3],'shl':dMdpk2[4],'L1/L2':dMdpk2[5]*refl[9]} 2590 if 'Pawley' in Phase['General']['Type']:2590 if Phase['General']['doPawley']: 2591 2591 try: 2592 2592 idx = varylist.index(pfx+'PWLref:'+str(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)])) … … 2786 2786 xB = np.searchsorted(x,Limits[0]) 2787 2787 xF = np.searchsorted(x,Limits[1]) 2788 yc,yb = getPowderProfile(parmdict,x[xB:xF], 2789 varylist,Histogram,Phases,calcControls, 2790 pawleyLookup) 2788 yc,yb = getPowderProfile(parmdict,x[xB:xF],varylist,Histogram,Phases, 2789 calcControls,pawleyLookup) 2791 2790 return xB,xF,yc,yb,Histogram['Reflection Lists'] 2792 2791
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