bond.hpp

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

#include <array>
#include <memory>

#ifndef INDIGOX_CLASSES_BOND_HPP
#define INDIGOX_CLASSES_BOND_HPP

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

  public:
    using BondAtoms = std::array<Atom, 2>;

  public:
    enum class Stereo {
      UNDEFINED, 
      NONE,      
      E,         
      Z,         
    };

    enum class Order {
      UNDEFINED,   
      SINGLE,      
      DOUBLE,      
      TRIPLE,      
      QUADRUPLE,   
      AROMATIC,    
      ONEANDAHALF, 
      TWOANDAHALF, 
    };

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

  public:
    INDIGOX_GENERIC_PIMPL_CLASS_DEFAULTS(Bond);
    INDIGOX_GENERIC_PIMPL_CLASS_OPERATORS(Bond, bnd);

  private:
    Bond(const Atom &a, const Atom &b, const Molecule &m, Order o);

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

    const Molecule &GetMolecule() const;

    Order GetOrder() const;

    Stereo GetStereochemistry() const;

    void SetTag(int64_t tag);

    void SetOrder(Order order);

    void SetStereochemistry(Stereo stereo);

    const BondAtoms &GetAtoms() const;

  public:
    constexpr int64_t NumAtoms() const { return 2; }

    int64_t GetIndex() const;

    const FFBond &GetType() const;

    void SetType(const FFBond &type);

    bool HasType() const;

    bool IsAmideBond() const;
    bool IsCarbonylBond() const;

  private:
    void Reset();

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

  using BondStereo = indigox::Bond::Stereo;
  using BondOrder = indigox::Bond::Order;

} // namespace indigox

#endif /* INDIGOX_CLASSES_BOND_HPP */