UreyBradleyBend.cpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
#include "primitives/UreyBradleyBend.hpp"
 
namespace OpenMD {
  UreyBradleyBend::UreyBradleyBend(Atom* atom1, Atom* atom2, Atom* atom3,
                                   UreyBradleyBendType* bt) :
      Bend(atom1, atom2, atom3, bt),
      bond_(NULL) {
    bond_ = new Bond(atom1, atom3, bt->getHarmonicBondType());
  }
 
  UreyBradleyBend::~UreyBradleyBend() { delete bond_; }
 
  void UreyBradleyBend::calcForce(RealType& angle, bool doParticlePot) {
    Bend::calcForce(angle, doParticlePot);
    bond_->calcForce(doParticlePot);
    if (doParticlePot) { atoms_[1]->addParticlePot(bond_->getPotential()); }
  }
 
}  // namespace OpenMD