Changeset 2061 for trunk/GSASIIspc.py

Timestamp:

Nov 19, 2015 9:15:05 AM (7 years ago)

Author:

vondreele

Message:

modify export app peak lists to include d-spacing as a column
fix 2x error in U2Uij & Uij2U in G2spc - now same as one in G2lat
fix math errors for Uij modulation derivatives - all ok now

File:

• trunk/GSASIIspc.py (modified) (1 diff)

trunk/GSASIIspc.py

@@ -2170 +2170 @@
 def U2Uij(U):
     #returns the UIJ vector U11,U22,U33,U12,U13,U23 from tensor U
-    return [U[0][0],U[1][1],U[2][2],2.*U[0][1],2.*U[0][2],2.*U[1][2]]
+    return [U[0][0],U[1][1],U[2][2],U[0][1],U[0][2],U[1][2]]
     
 def Uij2U(Uij):
     #returns the thermal motion tensor U from Uij as numpy array
-    return np.array([[Uij[0],Uij[3]/2.,Uij[4]/2.],[Uij[3]/2.,Uij[1],Uij[5]/2.],[Uij[4]/2.,Uij[5]/2.,Uij[2]]])
+    return np.array([[Uij[0],Uij[3],Uij[4]],[Uij[3],Uij[1],Uij[5]],[Uij[4],Uij[5],Uij[2]]])
 
 def StandardizeSpcName(spcgroup):