Changeset 1977 for trunk/GSASIIstrMath.py

Timestamp:

Sep 23, 2015 3:28:12 PM (7 years ago)

Author:

vondreele

Message:

More modulation structure factor stuff, begin SSF derivatives

File:

• trunk/GSASIIstrMath.py (modified) (4 diffs)

trunk/GSASIIstrMath.py

@@ -983 +983 @@
     waveTypes,FSSdata,XSSdata,USSdata,MSSdata = GetAtomSSFXU(pfx,calcControls,parmDict)
     SStauM = list(GetSSTauM(SGData['SGOps'],SSGData['SSGOps'],pfx,calcControls,Xdata))
-    SST = SSGT[:,3]
     if SGData['SGInv']:
         SStauM[0] = np.hstack((SStauM[0],SStauM[0]))
         SStauM[1] = np.hstack((SStauM[1],SStauM[1]))
-        SST = np.hstack((SST,-SST))
     modQ = np.array([parmDict[pfx+'mV0'],parmDict[pfx+'mV1'],parmDict[pfx+'mV2']])
     FF = np.zeros(len(Tdata))
@@ -1036 +1034 @@
             SSPhi = np.hstack((SSPhi,-SSPhi))
 #        GSASIIpath.IPyBreak()
-        GfpuA = G2mth.Modulation(waveTypes,SSUniq,SST,FSSdata,XSSdata,USSdata,Mast)
-        phase = twopi*(np.inner(Uniq,(dXdata.T+Xdata.T))+Phi[:,np.newaxis])
+        GfpuA = G2mth.Modulation(waveTypes,SSUniq,FSSdata,XSSdata,USSdata,Mast)
+        phase = twopi*(np.inner(Uniq,(dXdata.T+Xdata.T))+SSPhi[:,np.newaxis])
         sinp = np.sin(phase)
         cosp = np.cos(phase)
@@ -1103 +1101 @@
         Phi = np.inner(H[:3],SGT)
         SSPhi = np.inner(H,SSGT)
-        GfpuA,GfpuB = G2mth.Modulation(waveTypes,SSUniq,SSPhi,FSSdata,XSSdata,USSdata,SStauM,Mast)
-        dGAdk,dGBdk = G2mth.ModulationDerv(waveTypes,SSUniq,SSPhi,FSSdata,XSSdata,USSdata,SStauM,Mast)
+        GfpuA = G2mth.Modulation(waveTypes,SSUniq,FSSdata,XSSdata,USSdata,Mast)
+        dGAdk = G2mth.ModulationDerv(waveTypes,SSUniq,FSSdata,XSSdata,USSdata,Mast)
         #need ModulationDerv here dGAdXsin, etc  
-        phase = twopi*(np.inner((dXdata.T+Xdata.T),Uniq)+Phi[np.newaxis,:])
+        phase = twopi*(np.inner((dXdata.T+Xdata.T),Uniq)+SSPhi[np.newaxis,:])
         sinp = np.sin(phase)
         cosp = np.cos(phase)
@@ -1119 +1117 @@
         fot = (FF+FP-Bab)*occ*Tcorr
         fotp = FPP*occ*Tcorr
-        fa = np.array([fot[:,np.newaxis]*cosp,fotp[:,np.newaxis]*cosp])       #non positions
-        fb = np.array([fot[:,np.newaxis]*sinp,-fotp[:,np.newaxis]*sinp])
-        fa = fa*GfpuA[:,:,np.newaxis]-fb*GfpuB[:,:,np.newaxis]
-        fb = fb*GfpuA[:,:,np.newaxis]+fa*GfpuB[:,:,np.newaxis]
+        fa *= GfpuA
+        fb *= GfpuA       
         
         fas = np.sum(np.sum(fa,axis=1),axis=1)