--- branches/development/src/optimization/PotentialEnergyObjectiveFunction.cpp 2012/06/06 19:54:09 1748 +++ branches/development/src/optimization/PotentialEnergyObjectiveFunction.cpp 2012/06/07 12:53:46 1750 @@ -70,7 +70,6 @@ namespace OpenMD{ RealType PotentialEnergyObjectiveFunction::valueAndGradient(DynamicVector& grad, const DynamicVector& x) { - setCoor(x); shake_->constraintR(); forceMan_->calcForces(); @@ -131,7 +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]; } }