Buckingham.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 NONBONDED_BUCKINGHAM_HPP
#define NONBONDED_BUCKINGHAM_HPP
 
#include "brains/ForceField.hpp"
#include "math/Vector3.hpp"
#include "nonbonded/NonBondedInteraction.hpp"
#include "types/AtomType.hpp"
#include "types/BuckinghamInteractionType.hpp"
 
using namespace std;
namespace OpenMD {
 
  struct BuckinghamInteractionData {
    RealType A;
    RealType B;
    RealType C;
    RealType sigma;
    RealType epsilon;
    BuckinghamType variant;
  };
 
  class Buckingham : public VanDerWaalsInteraction {
  public:
    Buckingham();
    void setForceField(ForceField* ff) { forceField_ = ff; };
    void setSimulatedAtomTypes(AtomTypeSet& simtypes) {
      simTypes_ = simtypes;
      initialize();
    };
    void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType A,
                                RealType B, RealType C, BuckinghamType bt);
    void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType A,
                                RealType B, RealType C, RealType sigma,
                                RealType epsilon, BuckinghamType bt);
    virtual void calcForce(InteractionData& idat);
    virtual string getName() { return name_; }
    virtual int getHash() { return BUCKINGHAM_INTERACTION; }
    virtual RealType getSuggestedCutoffRadius(
        pair<AtomType*, AtomType*> atypes);
 
  private:
    void initialize();
    bool initialized_;
    set<int>
        Btypes; /**< The set of AtomType idents that are Buckingham types */
    vector<int>
        Btids; /**< The mapping from AtomType ident -> Buckingham type ident */
    vector<vector<BuckinghamInteractionData>>
        MixingMap; /**< The mixing parameters
                                                         between two Buckingham
                      types */
 
    ForceField* forceField_;
    AtomTypeSet simTypes_;
    string name_;
  };
}  // namespace OpenMD
 
#endif