ForceField.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).
 */
 
/**
 * @file ForceField.hpp
 * @author tlin
 * @date 11/04/2004
 * @version 1.0
 */
 
#ifndef USETHEFORCE_FORCEFIELD_HPP
#define USETHEFORCE_FORCEFIELD_HPP
 
#include <config.h>
 
#include <string>
#include <utility>
#include <vector>
 
#include "io/ForceFieldOptions.hpp"
#include "io/SectionParserManager.hpp"
#include "io/ifstrstream.hpp"
#include "types/AtomType.hpp"
#include "types/BendType.hpp"
#include "types/BondType.hpp"
#include "types/InversionType.hpp"
#include "types/NonBondedInteractionType.hpp"
#include "types/TorsionType.hpp"
#include "utils/TypeContainer.hpp"
 
namespace OpenMD {
 
  class ForceField {
  public:
    using AtomTypeContainer      = TypeContainer<AtomType, 1>;
    using BondTypeContainer      = TypeContainer<BondType, 2>;
    using BendTypeContainer      = TypeContainer<BendType, 3>;
    using TorsionTypeContainer   = TypeContainer<TorsionType, 4>;
    using InversionTypeContainer = TypeContainer<InversionType, 4>;
    using NonBondedInteractionTypeContainer =
        TypeContainer<NonBondedInteractionType, 2>;
 
    ForceField(std::string ffName);
 
    virtual ~ForceField() = default;
 
    std::string getForceFieldFileName() { return forceFieldFileName_; }
 
    void setForceFieldFileName(const std::string& filename) {
      forceFieldFileName_ = filename;
    }
 
    virtual void parse(const std::string& filename);
 
    AtomType* getAtomType(const std::string& at);
    AtomType* getAtomType(int ident);
    BondType* getBondType(const std::string& at1, const std::string& at2);
    BendType* getBendType(const std::string& at1, const std::string& at2,
                          const std::string& at3);
    TorsionType* getTorsionType(const std::string& at1, const std::string& at2,
                                const std::string& at3, const std::string& at4);
    InversionType* getInversionType(const std::string& at1,
                                    const std::string& at2,
                                    const std::string& at3,
                                    const std::string& at4);
    NonBondedInteractionType* getNonBondedInteractionType(
        const std::string& at1, const std::string& at2);
 
    BondType* getExactBondType(const std::string& at1, const std::string& at2);
    BendType* getExactBendType(const std::string& at1, const std::string& at2,
                               const std::string& at3);
    TorsionType* getExactTorsionType(const std::string& at1,
                                     const std::string& at2,
                                     const std::string& at3,
                                     const std::string& at4);
    InversionType* getExactInversionType(const std::string& at1,
                                         const std::string& at2,
                                         const std::string& at3,
                                         const std::string& at4);
    NonBondedInteractionType* getExactNonBondedInteractionType(
        const std::string& at1, const std::string& at2);
 
    // avoid make virtual function public
    // Herb Sutter and Andrei Alexandrescu, C++ coding Standards,
    // Addision-Wesley
    virtual RealType getRcutFromAtomType(AtomType* at);
 
    std::string getWildCard() { return wildCardAtomTypeName_; }
 
    void setWildCard(const std::string& wildCard) {
      wildCardAtomTypeName_ = wildCard;
    }
 
    size_t getNAtomType() { return atomTypeCont_.size(); }
 
    AtomTypeContainer* getAtomTypes() { return &atomTypeCont_; }
 
    NonBondedInteractionTypeContainer* getNonBondedInteractionTypes() {
      return &nonBondedInteractionTypeCont_;
    }
 
    bool addAtomType(const std::string& at, AtomType* atomType);
 
    bool replaceAtomType(const std::string& at, AtomType* atomType);
 
    bool addBondType(const std::string& at1, const std::string& at2,
                     BondType* bondType);
 
    bool addBendType(const std::string& at1, const std::string& at2,
                     const std::string& at3, BendType* bendType);
 
    bool addTorsionType(const std::string& at1, const std::string& at2,
                        const std::string& at3, const std::string& at4,
                        TorsionType* torsionType);
 
    bool addInversionType(const std::string& at1, const std::string& at2,
                          const std::string& at3, const std::string& at4,
                          InversionType* inversionType);
 
    bool addNonBondedInteractionType(const std::string& at1,
                                     const std::string& at2,
                                     NonBondedInteractionType* nbiType);
 
    ifstrstream* openForceFieldFile(const std::string& filename);
 
    ForceFieldOptions& getForceFieldOptions() { return forceFieldOptions_; }
 
  protected:
    AtomTypeContainer atomTypeCont_;
    BondTypeContainer bondTypeCont_;
    BendTypeContainer bendTypeCont_;
    TorsionTypeContainer torsionTypeCont_;
    InversionTypeContainer inversionTypeCont_;
    NonBondedInteractionTypeContainer nonBondedInteractionTypeCont_;
    ForceFieldOptions forceFieldOptions_;
    std::map<int, std::string> atypeIdentToName;
    SectionParserManager spMan_;
 
  private:
    std::string ffPath_;
    std::string wildCardAtomTypeName_;
    std::string forceFieldFileName_;
  };
}  // namespace OpenMD
 
#endif