--- trunk/src/primitives/Bend.cpp	2005/01/12 22:41:40	246
+++ trunk/src/primitives/Bend.cpp	2008/01/23 16:38:22	1211
@@ -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 +42,59 @@ namespace oopse {
 #include "primitives/Bend.hpp"
 
 namespace oopse {
-
-/**@todo still a lot left to improve*/
-void Bend::calcForce() {
+  
+  /**@todo still a lot left to improve*/
+  void Bend::calcForce(RealType& angle) {
     Vector3d pos1 = atom1_->getPos();
     Vector3d pos2 = atom2_->getPos();
     Vector3d pos3 = atom3_->getPos();
-
+    
     Vector3d r21 = pos1 - pos2;
-    double d21 = r21.length();
-
-    double d21inv = 1.0 / d21;
-
+    RealType d21 = r21.length();
+    
+    RealType d21inv = 1.0 / d21;
+    
     Vector3d r23 = pos3 - pos2;
-    double d23 = r23.length();
-
-    double d23inv = 1.0 / d23;
-
-    double cosTheta = dot(r21, r23) / (d21 * d23);
-
+    RealType d23 = r23.length();
+    
+    RealType d23inv = 1.0 / d23;
+    
+    RealType cosTheta = dot(r21, r23) / (d21 * d23);
+    
     //check roundoff     
     if (cosTheta > 1.0) {
-        cosTheta = 1.0;
+      cosTheta = 1.0;
     } else if (cosTheta < -1.0) {
-        cosTheta = -1.0;
+      cosTheta = -1.0;
     }
+    
+    RealType theta = acos(cosTheta);
+    
+    RealType dVdTheta;
 
-    double theta = acos(cosTheta);
-
-    double dVdTheta;
-
     bendType_->calcForce(theta, potential_, dVdTheta);
-
-    double sinTheta = sqrt(1.0 - cosTheta * cosTheta);
-
+    
+    RealType sinTheta = sqrt(1.0 - cosTheta * cosTheta);
+    
     if (fabs(sinTheta) < 1.0E-6) {
-        sinTheta = 1.0E-6;
+      sinTheta = 1.0E-6;
     }
-
-    double commonFactor1 = dVdTheta / sinTheta * d21inv;
-    double commonFactor2 = dVdTheta / sinTheta * d23inv;
-
+    
+    RealType commonFactor1 = dVdTheta / sinTheta * d21inv;
+    RealType commonFactor2 = dVdTheta / sinTheta * d23inv;
+    
     Vector3d force1 = commonFactor1 * (r23 * d23inv - r21*d21inv*cosTheta);
     Vector3d force3 = commonFactor2 * (r21 * d21inv - r23*d23inv*cosTheta);
 
-    //total force in current bend is zero
+    // Total force in current bend is zero
     Vector3d force2 = force1 + force3;
     force2 *= -1.0;
-
+    
     atom1_->addFrc(force1);
     atom2_->addFrc(force2);
     atom3_->addFrc(force3);
-}
+    
+    angle = theta /M_PI * 180.0;
+  }
 
 } //end namespace oopse