dihedral.hpp

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#include "../utils/fwd_declares.hpp"
#include "../utils/quad.hpp"

#include <array>
#include <cstdint>
#include <memory>
#include <string>

#ifndef INDIGOX_CLASSES_DIHEDRAL_HPP
#define INDIGOX_CLASSES_DIHEDRAL_HPP

namespace indigox {
  class Dihedral {
    friend class indigox::Molecule;
    friend class cereal::access;

  public:
    using DihedralAtoms = std::array<Atom, 4>;
    using DihedralTypes = std::vector<FFDihedral>;

  private:
    template <typename Archive>
    void serialise(Archive &archive, const uint32_t version);

  public:
    INDIGOX_GENERIC_PIMPL_CLASS_DEFAULTS(Dihedral);
    INDIGOX_GENERIC_PIMPL_CLASS_OPERATORS(Dihedral, dhd);

  private:
    Dihedral(const Atom &a, const Atom &b, const Atom &c, const Atom &d,
             const Molecule &m);

  public:
    int64_t GetTag() const;
    int64_t GetID() const;

    const Molecule &GetMolecule() const;

    const DihedralAtoms &GetAtoms() const;

    constexpr int64_t NumAtoms() const { return 4; }

    void SetTag(int64_t tag);

    int64_t GetIndex() const;

    int64_t NumTypes() const;
    const DihedralTypes &GetTypes() const;
    bool HasType() const;
    void SetTypes(const DihedralTypes &types);
    void AddType(const FFDihedral &type);
    void RemoveType(const FFDihedral &type);
    int32_t GetPriority() const;

  private:
    void Reset();

  private:
    struct Impl;
    std::shared_ptr<Impl> m_data;
  };

  std::ostream &operator<<(std::ostream &os, const Dihedral &dhd);
} // namespace indigox

#endif /* INDIGOX_CLASSES_DIHEDRAL_HPP */