connectivity.hpp

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#ifndef INDIGOX_ALGORITHM_GRAPH_CONNECTIVITY_HPP
#define INDIGOX_ALGORITHM_GRAPH_CONNECTIVITY_HPP

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

#include <cstdint>
#include <limits>
#include <vector>

namespace indigox::algorithm {

  template <class V, class E, class S, class D, class VP, class EP,
            class Container>
  int64_t ConnectedComponents(graph::BaseGraph<V, E, S, D, VP, EP> &G,
                              Container &bits);

  template <class GraphType> class ConnectedSubgraphs {

  public:
    ConnectedSubgraphs(GraphType &G, size_t min = 0,
                       size_t max = std::numeric_limits<size_t>::max());
    ~ConnectedSubgraphs();
    bool operator()(GraphType &subgraph);

  private:
    struct Impl;
    std::unique_ptr<Impl> implementation;
  };

  std::vector<std::vector<Atom>> OptimalChargeGroups(const Molecule &mol,
                                                     int32_t limit = 5);

} // namespace indigox::algorithm

#endif /* INDIGOX_ALGORITHM_GRAPH_CONNECTIVITY_HPP */