--- trunk/src/restraints/ObjectRestraint.cpp	2012/08/22 02:28:28	1782
+++ trunk/src/restraints/ObjectRestraint.cpp	2014/10/16 19:13:51	2024
@@ -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).
  */
@@ -52,9 +52,10 @@ namespace OpenMD {
       RealType r = del.length();
       Vector3d frc = -kDisp_ * del;
       RealType p = 0.5 * kDisp_ * del.lengthSquare();
+
       pot_ = p;
       force_ = frc * scaleFactor_;
-      restInfo_[rtDisplacement] = std::make_pair(r,p);
+      if (printRest_) restInfo_[rtDisplacement] = std::make_pair(r,p);
     }
   }
     
@@ -69,6 +70,8 @@ namespace OpenMD {
       
       RotMat3x3d temp = A * refA_.transpose();
 
+      Vector3d euler = temp.toEulerAngles();
+
       Quat4d quat = temp.toQuaternion();
 
       RealType twistAngle;
@@ -77,36 +80,41 @@ namespace OpenMD {
       
       quat.toSwingTwist(swingX, swingY, twistAngle);
 
-      RealType dVdtwist, dVdswingX, dVdswingY;
-      RealType dTwist, dSwingX, dSwingY;
+
       RealType p;
       Vector3d tTwist, tSwing;
 
       if (restType_ & rtTwist){
-        dTwist = twistAngle - twist0_;
-        dVdtwist = kTwist_ * sin(dTwist);
-        p = kTwist_ * (1.0 - cos(dTwist) );
+        RealType dTwist = twistAngle - twist0_;      
+        /// RealType dVdtwist = kTwist_ * sin(dTwist);
+        /// p = kTwist_ * (1.0 - cos(dTwist) );
+        RealType dVdtwist = kTwist_ * dTwist;
+        p = 0.5 * kTwist_ * dTwist * dTwist;
         pot_ += p;
         tBody -= dVdtwist * V3Z;
-        restInfo_[rtTwist] = std::make_pair(twistAngle, p);
+        if (printRest_) restInfo_[rtTwist] = std::make_pair(twistAngle, p);
       }
 
       if (restType_ & rtSwingX){
-        dSwingX = swingX - swingX0_;
-        dVdswingX = kSwingX_ * 0.5 * sin(2.0 * dSwingX);
-        p = 0.25 * kSwingX_ * (1.0 - cos(2.0 * dSwingX));
+        RealType dSwingX = swingX - swingX0_;
+        /// RealType dVdswingX = kSwingX_ * 0.5 * sin(2.0 * dSwingX);
+        /// p = 0.25 * kSwingX_ * (1.0 - cos(2.0 * dSwingX));
+        RealType dVdswingX = kSwingX_ * dSwingX;        
+        p = 0.5 * kSwingX_ * dSwingX * dSwingX;
         pot_ += p;
         tBody -= dVdswingX * V3X;
-        restInfo_[rtSwingX] = std::make_pair(swingX, p);
+        if (printRest_) restInfo_[rtSwingX] = std::make_pair(swingX, p);
       }
 
       if (restType_ & rtSwingY){
-        dSwingY = swingY - swingY0_;
-        dVdswingY = kSwingY_ * 0.5 * sin(2.0 * dSwingY);
-        p = 0.25 * kSwingY_ * (1.0 - cos(2.0 * dSwingY));
+        RealType dSwingY = swingY - swingY0_;
+        /// RealType dVdswingY = kSwingY_ * 0.5 * sin(2.0 * dSwingY);
+        /// p = 0.25 * kSwingY_ * (1.0 - cos(2.0 * dSwingY));
+        RealType dVdswingY = kSwingY_ * dSwingY;        
+        p = 0.5 * kSwingX_ * dSwingY * dSwingY;
         pot_ += p;
         tBody -= dVdswingY * V3Y;
-        restInfo_[rtSwingY] = std::make_pair(swingY, p);
+        if (printRest_) restInfo_[rtSwingY] = std::make_pair(swingY, p);
       }
 
       Vector3d tLab = A.transpose() * tBody;