mdlmol_bond.h

// -*-c++-*-
#ifndef STORMM_MOLOBJ_BOND_H
#define STORMM_MOLOBJ_BOND_H
 
#include <string>
#include <vector>
#include "copyright.h"
#include "Parsing/textfile.h"
#include "molecule_format_enumerators.h"
 
namespace stormm {
namespace structure {
 
using parse::TextFile;
  
constexpr MdlMolBondOrder default_mdl_bond_order = MdlMolBondOrder::SINGLE;
constexpr MdlMolBondStereo default_mdl_bond_stereochemistry = MdlMolBondStereo::NOT_STEREO;
constexpr MolObjRingState default_mdl_ring_status = MolObjRingState::EITHER;
constexpr MolObjReactionCenter default_mdl_bond_reactivity = MolObjReactionCenter::NON_CENTER;
  
class MdlMolBond {
public:

  MdlMolBond();
  MdlMolBond(int i_atom_in, int j_atom_in);
  MdlMolBond(int i_atom_in, int j_atom_in, MdlMolBondOrder order_in, MdlMolBondStereo stereo_in,
             MolObjRingState ring_state_in, MolObjReactionCenter reactivity_in);
  MdlMolBond(const TextFile &tf, int line_number, const std::string &title = std::string(""));

  MdlMolBond(const MdlMolBond &original) = default;
  MdlMolBond(MdlMolBond &&original) = default;
  MdlMolBond& operator=(const MdlMolBond &other) = default;
  MdlMolBond& operator=(MdlMolBond &&other) = default;

  int getFirstAtom() const;

  int getSecondAtom() const;

  MdlMolBondOrder getOrder() const;

  MdlMolBondStereo getStereochemistry() const;

  MolObjRingState getRingStatus() const;

  MolObjReactionCenter getReactivity() const;

  void setFirstAtom(int index_in);

  void setSecondAtom(int index_in);

  void setOrder(MdlMolBondOrder order_in);

  void setStereochemistry(MdlMolBondStereo stereo_in);

  void setRingStatus(MolObjRingState status_in);

  void setReactivity(MolObjReactionCenter potential_in);
 
private:
  int i_atom;                       
  int j_atom;                       
  MdlMolBondOrder order;            
  MdlMolBondStereo stereo;          
  MolObjRingState ring_state;       
  MolObjReactionCenter reactivity;  

  MdlMolBondOrder interpretBondOrder(int code_in, const std::string &title);

  MdlMolBondStereo interpretBondStereochemistry(int code_in, const std::string &title);

  MolObjRingState interpretRingState(int code_in, const std::string &title);

  MolObjReactionCenter interpretBondReactivePotential(int code_in, const std::string &title);
};

std::vector<MdlMolBond> operator+(const std::vector<MdlMolBond> &lhs,
                                  const std::vector<MdlMolBond> &rhs);
 
} // namespace structure
} // namespace stormm
 
#endif