Changeset 553

Timestamp:

Apr 18, 2012 2:52:41 PM (12 years ago)

Author:

vondreele

Message:

charge flipping

File:

• trunk/GSASIIstruct.py (modified) (8 diffs)

trunk/GSASIIstruct.py

@@ -642 +642 @@
             phaseVary += cellVary(pfx,SGData)
         Natoms[pfx] = 0
-        if Atoms:
+        if Atoms and not General['doPawley']:
             if General['Type'] == 'nuclear':
                 Natoms[pfx] = len(Atoms)
@@ -946 +946 @@
             print sigstr
             
-        if 'Pawley' in Phase['General']['Type']:
+        if Phase['General']['doPawley']:
             pawleyRef = Phase['Pawley ref']
             for i,refl in enumerate(pawleyRef):
@@ -2433 +2433 @@
         GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies
         Vst = np.sqrt(nl.det(G))    #V*
-        if 'Pawley' not in Phase['General']['Type']:
+        if not Phase['General']['doPawley']:
             refList = StructureFactor(refList,G,hfx,pfx,SGData,calcControls,parmDict)
         for refl in refList:
@@ -2444 +2444 @@
                 GetIntensityCorr(refl,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)    #puts corrections in refl[13]
                 refl[13] *= Vst*Lorenz
-                if 'Pawley' in Phase['General']['Type']:
+                if Phase['General']['doPawley']:
                     try:
                         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
         GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies
-        if 'Pawley' not in Phase['General']['Type']:
+        if not Phase['General']['doPawley']:
             dFdvDict = StructureFactorDerv(refList,G,hfx,pfx,SGData,calcControls,parmDict)
         for iref,refl in enumerate(refList):
@@ -2551 +2551 @@
                 h,k,l = refl[:3]
                 dIdsh,dIdsp,dIdpola,dIdPO,dFdODF,dFdSA = GetIntensityDerv(refl,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)
-                if 'Pawley' in Phase['General']['Type']:
+                if Phase['General']['doPawley']:
                     try:
                         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]
                         dervDict2 = {'int':dMdpk2[0],'pos':dMdpk2[1],'sig':dMdpk2[2],'gam':dMdpk2[3],'shl':dMdpk2[4],'L1/L2':dMdpk2[5]*refl[9]}
-                if 'Pawley' in Phase['General']['Type']:
+                if Phase['General']['doPawley']:
                     try:
                         idx = varylist.index(pfx+'PWLref:'+str(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)]))
@@ -2786 +2786 @@
     xB = np.searchsorted(x,Limits[0])
     xF = np.searchsorted(x,Limits[1])
-    yc,yb = getPowderProfile(parmdict,x[xB:xF],
-                            varylist,Histogram,Phases,calcControls,
-                            pawleyLookup)
+    yc,yb = getPowderProfile(parmdict,x[xB:xF],varylist,Histogram,Phases,
+        calcControls,pawleyLookup)
     return xB,xF,yc,yb,Histogram['Reflection Lists']