--- trunk/src/primitives/Bend.cpp	2005/01/12 22:41:40	246
+++ trunk/src/primitives/Bend.cpp	2005/11/16 23:10:02	749
@@ -1,4 +1,4 @@
- /*
+/*
  * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
  *
  * The University of Notre Dame grants you ("Licensee") a
@@ -43,8 +43,8 @@ namespace oopse {
 
 namespace oopse {
 
-/**@todo still a lot left to improve*/
-void Bend::calcForce() {
+  /**@todo still a lot left to improve*/
+  void Bend::calcForce(double& angle) {
     Vector3d pos1 = atom1_->getPos();
     Vector3d pos2 = atom2_->getPos();
     Vector3d pos3 = atom3_->getPos();
@@ -63,9 +63,9 @@ void Bend::calcForce() {
 
     //check roundoff     
     if (cosTheta > 1.0) {
-        cosTheta = 1.0;
+      cosTheta = 1.0;
     } else if (cosTheta < -1.0) {
-        cosTheta = -1.0;
+      cosTheta = -1.0;
     }
 
     double theta = acos(cosTheta);
@@ -73,11 +73,13 @@ void Bend::calcForce() {
     double dVdTheta;
 
     bendType_->calcForce(theta, potential_, dVdTheta);
+    //std::cout << atom1_->getType() << "\t" << atom2_->getType() << "\t" << atom3_->getType() << "\t";
+    //std::cout << "theta = " << theta/M_PI * 180.0 <<", potential = " << potential_ << std::endl;
 
     double 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;
@@ -93,6 +95,8 @@ void Bend::calcForce() {
     atom1_->addFrc(force1);
     atom2_->addFrc(force2);
     atom3_->addFrc(force3);
-}
 
+    angle = theta /M_PI * 180.0;
+  }
+
 } //end namespace oopse