r17087 - /branches/interatomic/generic_fns/dipole_pair.py -- June 28, 2012 - 11:59

Author: bugman
Date: Thu Jun 28 11:59:59 2012
New Revision: 17087

URL: http://svn.gna.org/viewcvs/relax?rev=17087&view=rev
Log:
Fix for the dipole_pair.unit_vectors user function - the vector averaging now 
occurs after the normalisation.


Modified:
    branches/interatomic/generic_fns/dipole_pair.py

Modified: branches/interatomic/generic_fns/dipole_pair.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/generic_fns/dipole_pair.py?rev=17087&r1=17086&r2=17087&view=diff
==============================================================================
--- branches/interatomic/generic_fns/dipole_pair.py (original)
+++ branches/interatomic/generic_fns/dipole_pair.py Thu Jun 28 11:59:59 2012
@@ -308,25 +308,25 @@
             for i in range(len(spin1.pos)):
                 vector_list.append(spin2.pos[i] - spin1.pos[i])
 
+        # Unit vectors.
+        for i in range(len(vector_list)):
+            # Normalisation factor.
+            norm_factor = norm(vector_list[i])
+
+            # Test for zero length.
+            if norm_factor == 0.0:
+                warn(RelaxZeroVectorWarning(id))
+
+            # Calculate the normalised vector.
+            else:
+                vector_list[i] = vector_list[i] / norm_factor
+
         # Average.
         if ave:
             ave_vector = zeros(3, float64)
             for i in range(len(vector_list)):
-                ave_vector += vector_list[i]
+                ave_vector = ave_vector + vector_list[i]
             vector_list = [ave_vector / len(vector_list)]
-
-        # Unit vectors.
-        for i in range(len(vector_list)):
-            # Normalisation factor.
-            norm_factor = norm(vector_list[i])
-
-            # Test for zero length.
-            if norm_factor == 0.0:
-                warn(RelaxZeroVectorWarning(id))
-
-            # Calculate the normalised vector.
-            else:
-                vector_list[i] = vector_list[i] / norm_factor
 
         # Convert to a single vector if needed.
         if len(vector_list) == 1: