SDKBend.cpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *
 * [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, 234107 (2008).
 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 */
 
#include "primitives/SDKBend.hpp"
 
namespace OpenMD {
  SDKBend::SDKBend(Atom* atom1, Atom* atom2, Atom* atom3, SDKBendType* bt) :
      Bend(atom1, atom2, atom3, bt), bond_(NULL) {
    bond_ = new Bond(atom1, atom3, bt->getShiftedMieBondType());
  }
 
  SDKBend::~SDKBend() { delete bond_; }
 
  void SDKBend::calcForce(RealType& angle, bool doParticlePot) {
    Bend::calcForce(angle, doParticlePot);
    bond_->calcForce(doParticlePot);
    if (doParticlePot) { atoms_[1]->addParticlePot(bond_->getPotential()); }
  }
}  // namespace OpenMD