GayBerneAdapter.hpp

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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).
 */
 
#ifndef TYPES_GAYBERNEADAPTER_HPP
#define TYPES_GAYBERNEADAPTER_HPP
 
#include "types/AtomType.hpp"
#include "utils/GenericData.hpp"
 
using namespace std;
namespace OpenMD {
 
  string const GBtypeID = "GB";
 
  struct GBAtypeParameters {
    RealType GB_d;
    RealType GB_l;
    RealType GB_eps_X;
    RealType GB_eps_S;
    RealType GB_eps_E;
    RealType GB_dw;
  };
  using GBAtypeData = SimpleTypeData<GBAtypeParameters>;
 
  class GayBerneAdapter {
  public:
    GayBerneAdapter(AtomType* AT) { at_ = AT; };
 
    void makeGayBerne(RealType d, RealType l, RealType eps_X, RealType eps_S,
                      RealType eps_E, RealType dw);
 
    bool isGayBerne();
    RealType getD();
    RealType getL();
    RealType getEpsX();
    RealType getEpsS();
    RealType getEpsE();
    RealType getDw();
 
  private:
    AtomType* at_;
    GBAtypeParameters getGayBerneParam();
  };
}  // namespace OpenMD
 
#endif