--- trunk/src/primitives/Torsion.cpp 2013/06/16 15:15:42 1879 +++ trunk/src/primitives/Torsion.cpp 2013/12/05 18:19:26 1953 @@ -48,15 +48,21 @@ namespace OpenMD { namespace OpenMD { Torsion::Torsion(Atom *atom1, Atom *atom2, Atom *atom3, Atom *atom4, - TorsionType *tt) : - atom1_(atom1), atom2_(atom2), atom3_(atom3), atom4_(atom4), torsionType_(tt) { } + TorsionType *tt) : ShortRangeInteraction(), + torsionType_(tt) { + atoms_.resize(4); + atoms_[0] = atom1; + atoms_[1] = atom2; + atoms_[2] = atom3; + atoms_[3] = atom4; + } void Torsion::calcForce(RealType& angle, bool doParticlePot) { - Vector3d pos1 = atom1_->getPos(); - Vector3d pos2 = atom2_->getPos(); - Vector3d pos3 = atom3_->getPos(); - Vector3d pos4 = atom4_->getPos(); + Vector3d pos1 = atoms_[0]->getPos(); + Vector3d pos2 = atoms_[1]->getPos(); + Vector3d pos3 = atoms_[2]->getPos(); + Vector3d pos4 = atoms_[3]->getPos(); Vector3d r21 = pos1 - pos2; Vector3d r32 = pos2 - pos3; @@ -97,16 +103,16 @@ namespace OpenMD { f2 = dVdcosPhi * ( cross(r43, dcosdB) - cross(r21, dcosdA)); f3 = dVdcosPhi * cross(dcosdB, r32); - atom1_->addFrc(f1); - atom2_->addFrc(f2 - f1); - atom3_->addFrc(f3 - f2); - atom4_->addFrc(-f3); + atoms_[0]->addFrc(f1); + atoms_[1]->addFrc(f2 - f1); + atoms_[2]->addFrc(f3 - f2); + atoms_[3]->addFrc(-f3); if (doParticlePot) { - atom1_->addParticlePot(potential_); - atom2_->addParticlePot(potential_); - atom3_->addParticlePot(potential_); - atom4_->addParticlePot(potential_); + atoms_[0]->addParticlePot(potential_); + atoms_[1]->addParticlePot(potential_); + atoms_[2]->addParticlePot(potential_); + atoms_[3]->addParticlePot(potential_); } angle = acos(cos_phi) /M_PI * 180.0;