--- trunk/src/primitives/Bend.cpp 2012/08/22 02:28:28 1782 +++ trunk/src/primitives/Bend.cpp 2013/12/05 18:19:26 1953 @@ -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). */ @@ -48,9 +48,9 @@ namespace OpenMD { /**@todo still a lot left to improve*/ void Bend::calcForce(RealType& angle, bool doParticlePot) { - Vector3d pos1 = atom1_->getPos(); - Vector3d pos2 = atom2_->getPos(); - Vector3d pos3 = atom3_->getPos(); + Vector3d pos1 = atoms_[0]->getPos(); + Vector3d pos2 = atoms_[1]->getPos(); + Vector3d pos3 = atoms_[2]->getPos(); Vector3d r21 = pos1 - pos2; RealType d21 = r21.length(); @@ -93,14 +93,14 @@ namespace OpenMD { Vector3d force2 = force1 + force3; force2 *= -1.0; - atom1_->addFrc(force1); - atom2_->addFrc(force2); - atom3_->addFrc(force3); + atoms_[0]->addFrc(force1); + atoms_[1]->addFrc(force2); + atoms_[2]->addFrc(force3); if (doParticlePot) { - atom1_->addParticlePot(potential_); - atom2_->addParticlePot(potential_); - atom3_->addParticlePot(potential_); + atoms_[0]->addParticlePot(potential_); + atoms_[1]->addParticlePot(potential_); + atoms_[2]->addParticlePot(potential_); } angle = theta /M_PI * 180.0;