Changeset 1622 for trunk/GSASIIstrMath.py

Timestamp:

Jan 5, 2015 1:02:33 PM (7 years ago)

Author:

vondreele

Message:

add 4D charge flipping - works to give 3D structure; only enabled for 4D data
fix problems with hkl limits in Fourier calcs. - see adjHKLmax
fix reflection table/2D & 3D display issues
disable MC/SA for 4D data

File:

• trunk/GSASIIstrMath.py (modified) (2 diffs)

trunk/GSASIIstrMath.py

@@ -697 +697 @@
         FF = refDict['FF']['FF'][iref][Tindx]
         Uniq = np.inner(H[:3],SGMT)
+        SSUniq = np.inner(H,SSGMT)
         Phi = np.inner(H[:3],SGT)
+        SSPhi = np.inner(H,SSGT)
+        
         phase = twopi*(np.inner(Uniq,(dXdata.T+Xdata.T))+Phi[:,np.newaxis])
         sinp = np.sin(phase)
@@ -711 +714 @@
             fb = np.array([(FF+FP-Bab)*sinp*Tcorr,FPP*cosp*Tcorr])
             fbs = np.sum(np.sum(fb,axis=1),axis=1)
+            
         fasq = fas**2
         fbsq = fbs**2        #imaginary