LennardJonesAdapter.hpp

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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 TYPES_LENNARDJONESADAPTER_HPP
#define TYPES_LENNARDJONESADAPTER_HPP
 
#include "types/AtomType.hpp"
#include "utils/GenericData.hpp"
 
using namespace std;
namespace OpenMD {
 
  string const LJtypeID = "LJ";
 
  struct LJAtypeParameters {
    RealType sigma;
    RealType epsilon;
    bool isSoft;
  };
  using LJAtypeData = SimpleTypeData<LJAtypeParameters>;
 
  class LennardJonesAdapter {
  public:
    LennardJonesAdapter(AtomType* AT) { at_ = AT; };
 
    void makeLennardJones(RealType sigma, RealType epsilon, bool isSoft);
 
    bool isLennardJones();
    RealType getSigma();
    RealType getEpsilon();
    bool isSoft();
 
  private:
    AtomType* at_;
    LJAtypeParameters getLJParam();
  };
}  // namespace OpenMD
 
#endif