--- trunk/src/applications/staticProps/GofRAngle.cpp	2012/08/22 18:43:27	1785
+++ trunk/src/applications/staticProps/GofRAngle.cpp	2013/06/16 15:15:42	1879
@@ -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 {
@@ -107,13 +109,13 @@ namespace OpenMD {
       currentSnapshot_->wrapVector(r12);
 
     RealType distance = r12.length();
-    int whichRBin = distance / deltaR_;
+    int whichRBin = int(distance / deltaR_);
 
     if (distance <= len_) {
 
       RealType cosAngle = evaluateAngle(sd1, sd2);
       RealType halfBin = (nAngleBins_ - 1) * 0.5;
-      int whichThetaBin = halfBin * (cosAngle + 1.0);
+      int whichThetaBin = int(halfBin * (cosAngle + 1.0));
       ++histogram_[whichRBin][whichThetaBin];
         
       ++npairs_;
@@ -129,10 +131,10 @@ namespace OpenMD {
       rdfStream << "#nRBins = " << nRBins_ << "\t maxLen = " << len_ << "deltaR = " << deltaR_ <<"\n";
       rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
       for (unsigned int i = 0; i < avgGofr_.size(); ++i) {
-	RealType r = deltaR_ * (i + 0.5);
+	// RealType r = deltaR_ * (i + 0.5);
 
 	for(unsigned int j = 0; j < avgGofr_[i].size(); ++j) {
-	  RealType cosAngle = -1.0 + (j + 0.5)*deltaCosAngle_;
+	  // RealType cosAngle = -1.0 + (j + 0.5)*deltaCosAngle_;
 	  rdfStream << avgGofr_[i][j]/nProcessed_ << "\t";
 	}
 
@@ -157,14 +159,39 @@ namespace OpenMD {
       currentSnapshot_->wrapVector(r12);
 
     r12.normalize();
-    Vector3d dipole = sd1->getElectroFrame().getColumn(2);
-    dipole.normalize();    
-    return dot(r12, dipole);
+
+    AtomType* atype1 = static_cast<Atom*>(sd1)->getAtomType();
+    MultipoleAdapter ma1 = MultipoleAdapter(atype1);
+    Vector3d vec;
+    if (ma1.isDipole() )
+      vec = sd1->getDipole();
+    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);    
+
+    AtomType* atype1 = static_cast<Atom*>(sd1)->getAtomType();
+    AtomType* atype2 = static_cast<Atom*>(sd2)->getAtomType();
+
+    MultipoleAdapter ma1 = MultipoleAdapter(atype1);
+    MultipoleAdapter ma2 = MultipoleAdapter(atype2);
+
+    Vector3d v1, v2;
+
+    if (ma1.isDipole() )
+      v1 = sd1->getDipole();
+    else 
+      v1 = sd1->getA().transpose() * V3Z;
+
+    if (ma2.isDipole() )
+      v2 = sd2->getDipole();
+    else 
+      v2 = sd2->getA().transpose() * V3Z;
+
     v1.normalize();
     v2.normalize();
     return dot(v1, v2);