MacroBondInfo.h

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//
//  Copyright (C) 2026 Schrödinger and other RDKit contributors
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
/*! \file MacroBondInfo.h
 
  \brief Defines bond-level macro bond information
 
*/
#include <RDGeneral/export.h>
#ifndef RD_MACROBONDINFO_H
#define RD_MACROBONDINFO_H
 
#include <cstddef>
#include <memory>
#include <vector>
 
namespace RDKit {
 
//! Captures bond-level information for macro bonds.
/*!
  Macro bond information is owned by a Bond. Since macro molecules may have
  multiple macro bonds between the same pair of atoms, this stores one entry
  for each macro-bond connection represented by the owning graph bond.
  Use this to retrieve macro bond types; the owning graph bond's bond type
  is not the macro bond type.
*/
class RDKIT_GRAPHMOL_EXPORT MacroBondInfo {
 public:
  //! One macro-bond connection in the owning graph bond's orientation.
  struct RDKIT_GRAPHMOL_EXPORT BondInfo {
    //! The attachment point on the begin atom.
    int beginAttachPt{-1};
 
    //! The attachment point on the end atom.
    int endAttachPt{-1};
 
    //! Stored as the numeric Bond::BondType value to avoid a Bond.h dependency.
    unsigned int bondType{0};
  };
 
  virtual ~MacroBondInfo() = default;
 
  MacroBondInfo() = default;
 
  //! Construct macro bond information with one macro-bond connection.
  /*!
    \param beginAttachPt the attachment point on the begin atom
    \param endAttachPt   the attachment point on the end atom
    \param bondType      the numeric Bond::BondType value
  */
  MacroBondInfo(int beginAttachPt, int endAttachPt, unsigned int bondType) {
    addBond(beginAttachPt, endAttachPt, bondType);
  }
  MacroBondInfo(const MacroBondInfo &other) = default;
 
  //! Adds a macro-bond connection.
  /*!
    \param beginAttachPt the attachment point on the begin atom
    \param endAttachPt   the attachment point on the end atom
    \param bondType      the numeric Bond::BondType value
  */
  void addBond(int beginAttachPt, int endAttachPt, unsigned int bondType) {
    d_bonds.push_back({beginAttachPt, endAttachPt, bondType});
  }
 
  //! Returns the number of macro-bond connections.
  std::size_t getNumBonds() const { return d_bonds.size(); }
 
  //! Returns a macro-bond connection by index.
  /*!
    \param idx the index of the macro-bond connection
 
    \return the requested macro-bond connection
  */
  const BondInfo &getBond(unsigned int idx) const { return d_bonds.at(idx); }
 
  //! Returns all macro-bond connections.
  const std::vector<BondInfo> &getBonds() const { return d_bonds; }
 
  //! Returns a copy of this macro bond information.
  virtual std::unique_ptr<MacroBondInfo> copy() const {
    return std::make_unique<MacroBondInfo>(*this);
  }
 
 private:
  std::vector<BondInfo> d_bonds;
};
}  // namespace RDKit
 
#endif