--- branches/development/src/optimization/PotentialEnergyObjectiveFunction.cpp	2012/06/05 18:02:44	1741
+++ branches/development/src/optimization/PotentialEnergyObjectiveFunction.cpp	2012/06/07 12:53:46	1750
@@ -45,29 +45,35 @@ namespace OpenMD{
 namespace OpenMD{
 
   PotentialEnergyObjectiveFunction::PotentialEnergyObjectiveFunction(SimInfo* info, ForceManager* forceMan)
-    : info_(info), forceMan_(forceMan), thermo(info) {       
+    : info_(info), forceMan_(forceMan), thermo(info) {   
+    shake_ = new Shake(info_);    
   }
   
 
   
   RealType PotentialEnergyObjectiveFunction::value(const DynamicVector<RealType>& x) {
     setCoor(x);
+    shake_->constraintR();
     forceMan_->calcForces();
+    shake_->constraintF();
     return thermo.getPotential();
   }
   
   void PotentialEnergyObjectiveFunction::gradient(DynamicVector<RealType>& grad, const DynamicVector<RealType>& x) {
     
-    setCoor(x);         
-    forceMan_->calcForces(); 
-    getGrad(grad);      
+    setCoor(x);       
+    shake_->constraintR();
+    forceMan_->calcForces();
+    shake_->constraintF();
+    getGrad(grad);
   }
   
   RealType PotentialEnergyObjectiveFunction::valueAndGradient(DynamicVector<RealType>& grad,
                                                               const DynamicVector<RealType>& x) {
-   
-    setCoor(x);     
-    forceMan_->calcForces();   
+    setCoor(x);
+    shake_->constraintR();
+    forceMan_->calcForces();
+    shake_->constraintF();
     getGrad(grad); 
     return thermo.getPotential();
   }
@@ -99,7 +105,12 @@ namespace OpenMD{
           eulerAngle[2] = x[index++];
           
           integrableObject->setEuler(eulerAngle);
-          }
+
+          if (integrableObject->isRigidBody()) {
+            RigidBody* rb = static_cast<RigidBody*>(integrableObject);
+            rb->updateAtoms();
+          }        
+        }
       }
     }    
   }
@@ -119,7 +130,8 @@ namespace OpenMD{
            integrableObject != NULL;
            integrableObject = mol->nextIntegrableObject(j)) {        
         myGrad = integrableObject->getGrad();
-        for (size_t k = 0; k < myGrad.size(); ++k) {
+
+        for (size_t k = 0; k < myGrad.size(); ++k) {   
           grad[index++] = myGrad[k];
         }
       }