Changeset 1978 for trunk/GSASIIstrMath.py

Timestamp:

Sep 24, 2015 4:34:39 PM (8 years ago)

Author:

vondreele

Message:

fix to update reflections in HKLplot
remove ZigZag? from incommensurate list
add pylab to G2math if in debug mode
revisions to modulations anticipating Crenel & Sawtooth
fixes to SS structure factor calcs. Some success.

File:

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

trunk/GSASIIstrMath.py

@@ -629 +629 @@
                 if parm in parmDict:
                     keys[key][m][iatm] = parmDict[parm]
-    return waveTypes,FSSdata,XSSdata,USSdata,MSSdata
+    return np.array(waveTypes),FSSdata,XSSdata,USSdata,MSSdata
     
 def GetSSTauM(SGOps,SSOps,pfx,calcControls,XData):
@@ -1025 +1025 @@
         HM += H
         Uniq = np.inner(HM[:3],SGMT)
-        SSUniq = np.inner(HM,SSGMT)
+        SSUniq = np.inner(H,SSGMT)
         Phi = np.inner(HM[:3],SGT)
-        SSPhi = np.inner(HM,SSGT)
+        SSPhi = np.inner(H,SSGT)
         if SGInv:   #if centro - expand HKL sets
             Uniq = np.vstack((Uniq,-Uniq))
@@ -1034 +1034 @@
             SSPhi = np.hstack((SSPhi,-SSPhi))
 #        GSASIIpath.IPyBreak()
-        GfpuA = G2mth.Modulation(waveTypes,SSUniq,FSSdata,XSSdata,USSdata,Mast)
+        GfpuA = G2mth.Modulation(waveTypes,SSUniq,FSSdata,XSSdata,USSdata,Mast) #2 x sym X atoms
         phase = twopi*(np.inner(Uniq,(dXdata.T+Xdata.T))+SSPhi[:,np.newaxis])
         sinp = np.sin(phase)
@@ -1044 +1044 @@
         Tcorr = Tiso*Tuij*Mdata*Fdata/len(Uniq)
         fa = np.array([(FF+FP-Bab)*cosp*Tcorr,-FPP*sinp*Tcorr])     #2 x sym x atoms
-        fb = np.array([(FF+FP-Bab)*sinp*Tcorr,FPP*cosp*Tcorr])
+        fb = np.array([FPP*cosp*Tcorr,(FF+FP-Bab)*sinp*Tcorr])      #swapped around - better?
         fa *= GfpuA
         fb *= GfpuA       
-        fas = np.real(np.sum(np.sum(fa,axis=1),axis=1))
-        fbs = np.real(np.sum(np.sum(fb,axis=1),axis=1))
+        fas = np.sum(np.sum(fa,axis=1),axis=1)
+        fbs = np.sum(np.sum(fb,axis=1),axis=1)
         fasq = fas**2
         fbsq = fbs**2        #imaginary