--- trunk/src/applications/staticProps/GofRAngle.cpp	2012/09/10 18:38:44	1796
+++ trunk/src/applications/staticProps/GofRAngle.cpp	2014/02/20 16:27:30	1968
@@ -35,7 +35,7 @@
  *                                                                      
  * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
  * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
- * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
  * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
  * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
@@ -43,6 +43,8 @@
 #include <algorithm>
 #include <fstream>
 #include "applications/staticProps/GofRAngle.hpp"
+#include "primitives/Atom.hpp"
+#include "types/MultipoleAdapter.hpp"
 #include "utils/simError.h"
 
 namespace OpenMD {
@@ -157,14 +159,52 @@ namespace OpenMD {
       currentSnapshot_->wrapVector(r12);
 
     r12.normalize();
-    Vector3d dipole = sd1->getElectroFrame().getColumn(2);
-    dipole.normalize();    
-    return dot(r12, dipole);
+
+    Vector3d vec;    
+    
+    if (sd1->isAtom()) {
+      AtomType* atype1 = static_cast<Atom*>(sd1)->getAtomType();
+      MultipoleAdapter ma1 = MultipoleAdapter(atype1);
+      
+      if (ma1.isDipole() )
+        vec = sd1->getDipole();
+      else 
+        vec = sd1->getA().transpose() * V3Z;
+    } else {
+      vec = sd1->getA().transpose() * V3Z;
+    }
+
+    vec.normalize();    
+      
+    return dot(r12, vec);
   }
 
   RealType GofROmega::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
-    Vector3d v1 = sd1->getElectroFrame().getColumn(2);
-    Vector3d v2 = sd2->getElectroFrame().getColumn(2);    
+    Vector3d v1, v2;
+
+    if (sd1->isAtom()){
+      AtomType* atype1 = static_cast<Atom*>(sd1)->getAtomType();
+      MultipoleAdapter ma1 = MultipoleAdapter(atype1);
+      if (ma1.isDipole() )
+        v1 = sd1->getDipole();
+      else 
+        v1 = sd1->getA().transpose() * V3Z;
+    } else {
+      v1 = sd1->getA().transpose() * V3Z;
+    }
+    
+    if (sd2->isAtom()) {
+      AtomType* atype2 = static_cast<Atom*>(sd2)->getAtomType();
+      MultipoleAdapter ma2 = MultipoleAdapter(atype2);
+           
+      if (ma2.isDipole() )
+        v2 = sd2->getDipole();
+      else 
+        v2 = sd2->getA().transpose() * V3Z;
+    } else {
+      v2 = sd2->getA().transpose() * V3Z;
+    }
+      
     v1.normalize();
     v2.normalize();
     return dot(v1, v2);