--- trunk/src/primitives/GhostTorsion.cpp	2005/01/25 17:45:23	273
+++ trunk/src/primitives/GhostTorsion.cpp	2008/10/21 18:23:31	1309
@@ -1,4 +1,4 @@
- /*
+/*
  * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
  *
  * The University of Notre Dame grants you ("Licensee") a
@@ -42,57 +42,60 @@ namespace oopse {
 #include "primitives/GhostTorsion.hpp"
 
 namespace oopse {
-
-GhostTorsion::GhostTorsion(Atom *atom1, Atom *atom2,  DirectionalAtom* ghostAtom,
-                 TorsionType *tt) : Torsion(atom1, atom2, ghostAtom, ghostAtom, tt) {}
-
-void GhostTorsion::calcForce() {
-    DirectionalAtom* ghostAtom = static_cast<DirectionalAtom*>(atom2_);    
-
+  
+  GhostTorsion::GhostTorsion(Atom *atom1, Atom *atom2,  
+                             DirectionalAtom* ghostAtom, TorsionType *tt) 
+    : Torsion(atom1, atom2, ghostAtom, ghostAtom, tt) {}
+  
+  void GhostTorsion::calcForce(RealType& angle) {
+    DirectionalAtom* ghostAtom = static_cast<DirectionalAtom*>(atom3_);    
+    
     Vector3d pos1 = atom1_->getPos();
     Vector3d pos2 = atom2_->getPos();
     Vector3d pos3 = ghostAtom->getPos();
-
+    
     Vector3d r21 = pos1 - pos2;
     Vector3d r32 = pos2 - pos3;
     Vector3d r43 = ghostAtom->getElectroFrame().getColumn(2);
-
+    
     //  Calculate the cross products and distances
     Vector3d A = cross(r21, r32);
-    double rA = A.length();
+    RealType rA = A.length();
     Vector3d B = cross(r32, r43);
-    double rB = B.length();
+    RealType rB = B.length();
     Vector3d C = cross(r32, A);
-    double rC = C.length();
-
+    RealType rC = C.length();
+    
     A.normalize();
     B.normalize();
     C.normalize();
     
     //  Calculate the sin and cos
-    double cos_phi = dot(A, B) ;
-    double sin_phi = dot(C, B);
-
-    double dVdPhi;
-    torsionType_->calcForce(cos_phi, sin_phi, potential_, dVdPhi);
-
+    RealType cos_phi = dot(A, B) ;
+    
+    RealType dVdcosPhi;
+    torsionType_->calcForce(cos_phi, potential_, dVdcosPhi);
+    
     Vector3d dcosdA = (cos_phi * A - B) /rA;
     Vector3d dcosdB = (cos_phi * B - A) /rB;
-
-    double dVdcosPhi = -dVdPhi / sin_phi;
-
+    
     Vector3d f1 = dVdcosPhi * cross(r32, dcosdA);
     Vector3d f2 = dVdcosPhi * ( cross(r43, dcosdB) - cross(r21, dcosdA));
     Vector3d f3 = dVdcosPhi * cross(dcosdB, r32);
-
+    
     atom1_->addFrc(f1);
     atom2_->addFrc(f2 - f1);
-
+    
     ghostAtom->addFrc(-f2);
-
+    
     f3.negate();
     ghostAtom->addTrq(cross(r43, f3));    
-}
+    
+    atom1_->addParticlePot(potential_);
+    atom2_->addParticlePot(potential_);
+    ghostAtom->addParticlePot(potential_);
 
+    angle = acos(cos_phi) /M_PI * 180.0;
+  }
 }