UFFAdapter.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_UFFADAPTER_HPP
#define TYPES_UFFADAPTER_HPP
 
#include "types/AtomType.hpp"
#include "utils/GenericData.hpp"
 
using namespace std;
namespace OpenMD {
 
  string const UFFtypeID = "UFF";
 
  struct UFFAtypeParameters {
    RealType r1;
    RealType theta0;
    RealType x1;
    RealType D1;
    RealType zeta;
    RealType Z1;
    RealType Vi;
    RealType Uj;
    RealType Xi;
    RealType Hard;
    RealType Radius;
  };
 
  using UFFAtypeData = SimpleTypeData<UFFAtypeParameters>;
 
  class UFFAdapter {
  public:
    UFFAdapter(AtomType* AT) { at_ = AT; };
 
    void makeUFF(RealType r1, RealType theta0, RealType x1, RealType D1,
                 RealType zeta, RealType Z1, RealType Vi, RealType Uj,
                 RealType Xi, RealType Hard, RealType Radius);
 
    bool isUFF();
    RealType getR1();
    RealType getTheta0();
    RealType getX1();
    RealType getD1();
    RealType getZeta();
    RealType getZ1();
    RealType getVi();
    RealType getUj();
    RealType getXi();
    RealType getHard();
    RealType getRadius();
 
  private:
    AtomType* at_;
    UFFAtypeParameters getUFFParam();
  };
}  // namespace OpenMD
 
#endif