double Molecule::getPotential() { //RigidBody* rb; Bond* bond; Bend* bend; Torsion* torsion; //std::vector<RigidBody*> rbIter; std::vector<Bond*> bondIter;; std::vector<Bend*> bendIter; std::vector<Torsion*> torsionIter; double potential = 0; //for (rb = beginRigidBody(rbIter); rb != NULL; rb = nextRigidBody(rbIter)) { // rb->updateAtoms(); //} for (bond = beginBond(bondIter); bond != NULL; bond = nextBond(bondIter)) { potential += bond->getPotential(); } for (bend = beginBend(bendIter); bend != NULL; bend = nextBend(bendIter)) { potential += bend->getPotential(); } for (torsion = beginTorsion(torsionIter); torsion != NULL; torsion = nextTorsion(torsionIter)) { potential += torsion->getPotential(); } return potential; }