NonBondedInteractionType.cpp

/*
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 *    this software without specific prior written permission.
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 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
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 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 * POSSIBILITY OF SUCH DAMAGE.
 *
 * 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 "types/NonBondedInteractionType.hpp"
 
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include <iostream>
#include <memory>
 
#include "utils/simError.h"
 
namespace OpenMD {
 
  NonBondedInteractionType::NonBondedInteractionType() {
    nbitp.is_LennardJones       = false;
    nbitp.is_Morse              = false;
    nbitp.is_MAW                = false;
    nbitp.is_EAMTable           = false;
    nbitp.is_EAMZhou            = false;
    nbitp.is_EAMOxides          = false;
    nbitp.is_SC                 = false;
    nbitp.is_RepulsivePower     = false;
    nbitp.is_Mie                = false;
    nbitp.is_Buckingham         = false;
    nbitp.is_InversePowerSeries = false;
    atomTypes_.first            = NULL;
    atomTypes_.second           = NULL;
  }
  void NonBondedInteractionType::setAtomTypes(
      std::pair<AtomType*, AtomType*> ats) {
    atomTypes_ = ats;
  }
 
  std::pair<AtomType*, AtomType*> NonBondedInteractionType::getAtomTypes() {
    return atomTypes_;
  }
 
  void NonBondedInteractionType::addProperty(
      std::shared_ptr<GenericData> genData) {
    properties_.addProperty(genData);
  }
 
  void NonBondedInteractionType::removeProperty(const std::string& propName) {
    properties_.removeProperty(propName);
  }
 
  std::vector<std::string> NonBondedInteractionType::getPropertyNames() {
    return properties_.getPropertyNames();
  }
 
  std::vector<std::shared_ptr<GenericData>>
      NonBondedInteractionType::getProperties() {
    return properties_.getProperties();
  }
 
  std::shared_ptr<GenericData> NonBondedInteractionType::getPropertyByName(
      const std::string& propName) {
    return properties_.getPropertyByName(propName);
  }
 
  void NonBondedInteractionType::setLennardJones() {
    nbitp.is_LennardJones = true;
  }
 
  bool NonBondedInteractionType::isLennardJones() {
    return nbitp.is_LennardJones;
  }
 
  void NonBondedInteractionType::setMorse() { nbitp.is_Morse = true; }
 
  bool NonBondedInteractionType::isMorse() { return nbitp.is_Morse; }
 
  void NonBondedInteractionType::setEAMTable() { nbitp.is_EAMTable = true; }
 
  bool NonBondedInteractionType::isEAMTable() { return nbitp.is_EAMTable; }
 
  void NonBondedInteractionType::setEAMZhou() { nbitp.is_EAMZhou = true; }
 
  bool NonBondedInteractionType::isEAMZhou() { return nbitp.is_EAMZhou; }
 
  void NonBondedInteractionType::setEAMOxides() { nbitp.is_EAMOxides = true; }
 
  bool NonBondedInteractionType::isEAMOxides() { return nbitp.is_EAMOxides; }
 
  bool NonBondedInteractionType::isSC() { return nbitp.is_SC; }
 
  void NonBondedInteractionType::setSC() { nbitp.is_SC = true; }
 
  bool NonBondedInteractionType::isMAW() { return nbitp.is_MAW; }
 
  void NonBondedInteractionType::setMAW() { nbitp.is_MAW = true; }
 
  bool NonBondedInteractionType::isMetal() {
    return isSC() || isEAMTable() || isEAMZhou();
  }
 
  bool NonBondedInteractionType::isRepulsivePower() {
    return nbitp.is_RepulsivePower;
  }
 
  void NonBondedInteractionType::setRepulsivePower() {
    nbitp.is_RepulsivePower = true;
  }
 
  bool NonBondedInteractionType::isMie() { return nbitp.is_Mie; }
 
  void NonBondedInteractionType::setMie() { nbitp.is_Mie = true; }
 
  bool NonBondedInteractionType::isBuckingham() { return nbitp.is_Buckingham; }
 
  void NonBondedInteractionType::setBuckingham() { nbitp.is_Buckingham = true; }
 
  bool NonBondedInteractionType::isInversePowerSeries() {
    return nbitp.is_InversePowerSeries;
  }
 
  void NonBondedInteractionType::setInversePowerSeries() {
    nbitp.is_InversePowerSeries = true;
  }
 
}  // namespace OpenMD