Changeset 2122

Timestamp:

Jan 12, 2016 12:31:15 PM (6 years ago)

Author:

vondreele

Message:

minor fixes in Twin structure factor calcs

Location:

trunk

Files:

• GSASIIstrMath.py (modified) (1 diff)
• imports/G2sfact.py (modified) (1 diff)

trunk/GSASIIstrMath.py

@@ -759 +759 @@
             if len(TwinLaw) > 1:
                 refl.T[9] = np.sum(fas[:,:,0],axis=0)**2+np.sum(fbs[:,:,0],axis=0)**2   #FcT from primary twin element
-                refl.T[7] = np.sum(TwinFr*np.sum(TwMask[nxs,:,:]*fas,axis=0)**2,axis=-1)+   \
-                    np.sum(TwinFr*np.sum(TwMask[nxs,:,:]*fbs,axis=0)**2,axis=-1)                        #Fc sum over twins
-                refl.T[10] = atan2d(fbs[0].T[0],fas[0].T[0])  #ignore f' & f"
-#                GSASIIpath.IPyBreak()
+                refl.T[7] = np.sum(TwinFr*TwMask*np.sum(fas,axis=0)**2,axis=-1)+   \
+                    np.sum(TwinFr*TwMask*np.sum(fbs,axis=0)**2,axis=-1)                        #Fc sum over twins
+                refl.T[10] = atan2d(fbs[0].T[0],fas[0].T[0])  #ignore f' & f" & use primary twin
             else:   # checked correct!!
                 refl.T[9] = np.sum(fas,axis=0)**2+np.sum(fbs,axis=0)**2
                 refl.T[7] = np.copy(refl.T[9])                
                 refl.T[10] = atan2d(fbs[0],fas[0])  #ignore f' & f"
+#        GSASIIpath.IPyBreak()
 #                refl.T[10] = atan2d(np.sum(fbs,axis=0),np.sum(fas,axis=0)) #include f' & f"
         iBeg += blkSize

trunk/imports/G2sfact.py

@@ -287 +287 @@
 
     def ContentsValidator(self, filepointer):
-        '''Discover how many columns before F^2 are in the SHELX HKL5 file 
+        '''Discover how many columns before F^2 are in the SHELX HKL6 file 
         - could be 3-6 depending on satellites'''
         numCols = 0