SHAPES.hpp

/*
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 *
 * 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).
 */
 
#ifndef NONBONDED_SHAPES_HPP
#define NONBONDED_SHAPES_HPP
 
#include "brains/ForceField.hpp"
#include "math/SquareMatrix3.hpp"
#include "nonbonded/NonBondedInteraction.hpp"
#include "types/ShapeAtomType.hpp"
 
using namespace std;
namespace OpenMD {
 
  class SHAPES : public VanDerWaalsInteraction {
  public:
    SHAPES();
    void setForceField(ForceField* ff) { forceField_ = ff; };
    void setSimulatedAtomTypes(AtomTypeSet& simtypes) {
      simTypes_ = simtypes;
      initialize();
    };
    virtual void calcForce(InteractionData& idat);
 
  private:
    void initialize();
    void addShape(ShapeAtomType* atomType);
    void addLJ(AtomType* atomType);
    LJParam getLJParam(AtomType* atomType);
    RealType getLJSigma(AtomType* atomType);
    RealType getLJEpsilon(AtomType* atomType);
    RealType getGayBerneCut(int atid);
 
    bool initialized_;
    map<int, ShapeAtomType*> ShapesMap;
    map<int, AtomType*> LJMap;
 
    ForceField* forceField_;
    AtomTypeSet simTypes_;
 
    int lMax_;
    int mMax_;
  };
}  // namespace OpenMD
 
#endif