NonBondedInteractionsSectionParser.hpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
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 * 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).
 */
 
#ifndef IO_NONBONDEDINTERACTIONSSECTIONPARSER_HPP
#define IO_NONBONDEDINTERACTIONSSECTIONPARSER_HPP
 
#include <map>
 
#include "io/ForceFieldOptions.hpp"
#include "io/SectionParser.hpp"
 
namespace OpenMD {
 
  class NonBondedInteractionsSectionParser : public SectionParser {
  public:
    NonBondedInteractionsSectionParser(ForceFieldOptions& options);
 
  private:
    enum NonBondedInteractionTypeEnum {
      ShiftedMorse,
      LennardJones,
      RepulsiveMorse,
      RepulsivePower,
      Mie,
      MAW,
      Buckingham,
      EAMTable,
      EAMZhou,
      EAMOxides,
      InversePowerSeries,
      Unknown
    };
 
    void parseLine(ForceField& ff, const std::string& line, int lineNo);
 
    NonBondedInteractionTypeEnum getNonBondedInteractionTypeEnum(
        const std::string& str);
 
    std::map<std::string, NonBondedInteractionTypeEnum> stringToEnumMap_;
    ForceFieldOptions& options_;
    RealType meus_;  //!< Metallic energy enit scaling
    RealType eus_;   //!< Energy unit scaling
    RealType dus_;   //!< Distance unit scaling
  };
}  // namespace OpenMD
 
#endif