rings.h

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//
// Project NuriKit - Copyright 2023 SNU Compbio Lab.
// SPDX-License-Identifier: Apache-2.0
//
#ifndef NURI_ALGO_RINGS_H_
#define NURI_ALGO_RINGS_H_

#include <memory>
#include <utility>
#include <vector>
 
#include "nuri/core/molecule.h"
 
namespace nuri {
using Rings = std::vector<std::vector<int>>;

extern std::pair<Rings, bool> find_all_rings(const Molecule &mol,
                                             int max_size = -1);

extern std::pair<Rings, bool> find_all_rings(const Substructure &sub,
                                             int max_size = -1);

extern std::pair<Rings, bool> find_all_rings(const ConstSubstructure &sub,
                                             int max_size = -1);
 
namespace internal {
  template <class MoleculeLike>
  struct FindRingsCommonData;
}  // namespace internal

template <class MoleculeLike>
class RingSetsFinder {
public:
  explicit RingSetsFinder(const MoleculeLike &mol, int max_size = -1);
 
  RingSetsFinder(const RingSetsFinder &) = delete;
  RingSetsFinder &operator=(const RingSetsFinder &) = delete;
  RingSetsFinder(RingSetsFinder &&) noexcept;
  RingSetsFinder &operator=(RingSetsFinder &&) noexcept;
 
  ~RingSetsFinder() noexcept;

  Rings find_relevant_rings() const;

  Rings find_sssr() const;
 
private:
  const MoleculeLike *mol_;
  std::unique_ptr<internal::FindRingsCommonData<MoleculeLike>> data_;
};
 
template <class MoleculeLike>
RingSetsFinder(const MoleculeLike &, int) -> RingSetsFinder<MoleculeLike>;
 
extern template class RingSetsFinder<Molecule>;
extern template class RingSetsFinder<Substructure>;
extern template class RingSetsFinder<ConstSubstructure>;

inline Rings find_relevant_rings(const Molecule &mol, int max_size = -1) {
  return RingSetsFinder(mol, max_size).find_relevant_rings();
}

inline Rings find_relevant_rings(const Substructure &sub, int max_size = -1) {
  return RingSetsFinder(sub, max_size).find_relevant_rings();
}

inline Rings find_relevant_rings(const ConstSubstructure &sub,
                                 int max_size = -1) {
  return RingSetsFinder(sub, max_size).find_relevant_rings();
}

inline Rings find_sssr(const Molecule &mol, int max_size = -1) {
  return RingSetsFinder(mol, max_size).find_sssr();
}

inline Rings find_sssr(const Substructure &sub, int max_size = -1) {
  return RingSetsFinder(sub, max_size).find_sssr();
}

inline Rings find_sssr(const ConstSubstructure &sub, int max_size = -1) {
  return RingSetsFinder(sub, max_size).find_sssr();
}
}  // namespace nuri
 
#endif /* NURI_ALGO_RINGS_H_ */