Changeset 1999

Timestamp:

Oct 12, 2015 9:12:45 AM (7 years ago)

Author:

vondreele

Message:

 

Location:

trunk

Files:

• GSASIIlattice.py (modified) (2 diffs)
• GSASIIstrMath.py (modified) (5 diffs)

trunk/GSASIIlattice.py

@@ -273 +273 @@
     """
     U = np.array([
-        [U6[0],  U6[3]/2.,  U6[4]/2.], 
-        [U6[3]/2.,  U6[1],  U6[5]/2.], 
-        [U6[4]/2.,  U6[5]/2.,  U6[2]]])
+        [U6[0],  U6[3],  U6[4]], 
+        [U6[3],  U6[1],  U6[5]], 
+        [U6[4],  U6[5],  U6[2]]])
     return U
 
@@ -282 +282 @@
     NB: there is a non numpy version in GSASIIspc: Uij2U
     """
-    U6 = np.array([U[0][0],U[1][1],U[2][2],U[0][1]*2.,U[0][2]*2.,U[1][2]*2.])
+    U6 = np.array([U[0][0],U[1][1],U[2][2],U[0][1],U[0][2],U[1][2]])
     return U6
 

trunk/GSASIIstrMath.py

@@ -754 +754 @@
         else:
             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[9] = np.sum(fas[:,:,0]**2,axis=0)+np.sum(fbs[:,:,0]**2,axis=0)   #FcT from primary twin element
                 refl.T[7] = np.sum(TwinFr*np.sum(TwMask[np.newaxis,:,:]*fas,axis=0)**2,axis=-1)+   \
                     np.sum(TwinFr*np.sum(TwMask[np.newaxis,:,:]*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"
             else:
-                refl.T[9] = np.sum(fas,axis=0)**2+np.sum(fbs,axis=0)**2
+                refl.T[9] = np.sum(fas**2,axis=0)+np.sum(fbs**2,axis=0)
                 refl.T[7] = np.copy(refl.T[9])                
                 refl.T[10] = atan2d(fbs[0],fas[0])  #ignore f' & f"
@@ -930 +930 @@
             dFdvDict[pfx+'AU22:'+str(i)] = np.sum(dFdua.T[1][i]*TwinFr[:,np.newaxis],axis=0)
             dFdvDict[pfx+'AU33:'+str(i)] = np.sum(dFdua.T[2][i]*TwinFr[:,np.newaxis],axis=0)
-            dFdvDict[pfx+'AU12:'+str(i)] = np.sum(0.5*dFdua.T[3][i]*TwinFr[:,np.newaxis],axis=0)
-            dFdvDict[pfx+'AU13:'+str(i)] = np.sum(0.5*dFdua.T[4][i]*TwinFr[:,np.newaxis],axis=0)
-            dFdvDict[pfx+'AU23:'+str(i)] = np.sum(0.5*dFdua.T[5][i]*TwinFr[:,np.newaxis],axis=0)
+            dFdvDict[pfx+'AU12:'+str(i)] = np.sum(dFdua.T[3][i]*TwinFr[:,np.newaxis],axis=0)
+            dFdvDict[pfx+'AU13:'+str(i)] = np.sum(dFdua.T[4][i]*TwinFr[:,np.newaxis],axis=0)
+            dFdvDict[pfx+'AU23:'+str(i)] = np.sum(dFdua.T[5][i]*TwinFr[:,np.newaxis],axis=0)
     else:
         for i in range(len(Mdata)):
@@ -943 +943 @@
             dFdvDict[pfx+'AU22:'+str(i)] = dFdua.T[1][i]
             dFdvDict[pfx+'AU33:'+str(i)] = dFdua.T[2][i]
-            dFdvDict[pfx+'AU12:'+str(i)] = 0.5*dFdua.T[3][i]
-            dFdvDict[pfx+'AU13:'+str(i)] = 0.5*dFdua.T[4][i]
-            dFdvDict[pfx+'AU23:'+str(i)] = 0.5*dFdua.T[5][i]
+            dFdvDict[pfx+'AU12:'+str(i)] = dFdua.T[3][i]
+            dFdvDict[pfx+'AU13:'+str(i)] = dFdua.T[4][i]
+            dFdvDict[pfx+'AU23:'+str(i)] = dFdua.T[5][i]
         dFdvDict[phfx+'Flack'] = 4.*dFdfl.T
     dFdvDict[phfx+'BabA'] = dFdbab.T[0]
@@ -1075 +1075 @@
         else:
             if len(TwinLaw) > 1:
-                refl.T[10] = np.sum(fas[:,:,0],axis=0)**2+np.sum(fbs[:,:,0],axis=0)**2   #FcT from primary twin element
+                refl.T[10] = np.sum(fas[:,:,0]**2,axis=0)+np.sum(fbs[:,:,0]**2,axis=0)   #FcT from primary twin element
                 refl.T[8] = np.sum(TwinFr*np.sum(TwMask[np.newaxis,:,:]*fas,axis=0)**2,axis=-1)+   \
                     np.sum(TwinFr*np.sum(TwMask[np.newaxis,:,:]*fbs,axis=0)**2,axis=-1)                        #Fc sum over twins
                 refl.T[11] = atan2d(fbs[0].T[0],fas[0].T[0])  #ignore f' & f"
             else:
-                refl.T[10] = np.sum(fas,axis=0)**2+np.sum(fbs,axis=0)**2
+                refl.T[10] = np.sum(fas**2,axis=0)+np.sum(fbs**2,axis=0)
                 refl.T[8] = np.copy(refl.T[10])                
                 refl.T[11] = atan2d(fbs[0],fas[0])  #ignore f' & f"
@@ -1280 +1280 @@
         dFdvDict[pfx+'AU22:'+str(i)] = dFdua.T[1][i]
         dFdvDict[pfx+'AU33:'+str(i)] = dFdua.T[2][i]
-        dFdvDict[pfx+'AU12:'+str(i)] = .5*dFdua.T[3][i]
-        dFdvDict[pfx+'AU13:'+str(i)] = .5*dFdua.T[4][i]
-        dFdvDict[pfx+'AU23:'+str(i)] = .5*dFdua.T[5][i]
+        dFdvDict[pfx+'AU12:'+str(i)] = dFdua.T[3][i]
+        dFdvDict[pfx+'AU13:'+str(i)] = dFdua.T[4][i]
+        dFdvDict[pfx+'AU23:'+str(i)] = dFdua.T[5][i]
         for j in range(XSSdata.shape[1]):
             dFdvDict[pfx+'Xsin:'+str(i)+':'+str(j)] = dFdGx.T[0][j][i]