FragmentDataDistributor.h

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#include <string>
#include <vector>

#ifndef MMPARAMETRIZATION_FRAGMENTDATADISTRIBUTOR_H
#  define MMPARAMETRIZATION_FRAGMENTDATADISTRIBUTOR_H

namespace Scine {
namespace Core {
struct Log;
}

namespace MMParametrization {
struct ParametrizationData;

class FragmentDataDistributor {
 public:
  explicit FragmentDataDistributor(ParametrizationData& data, Core::Log& log);
  bool referenceDataIsSufficient(bool refineConnectivity, std::vector<int> failedCalculations = {},
                                 std::vector<std::vector<std::string>> failedCalculationIds = {}) const;
  std::vector<int> getCandidateFragments(int fragmentIndex) const;
  void updateCandidateFragments(int fragmentIndex, std::vector<int>& listOfCandidates) const;
  void updateCandidateFragmentsWithThirdShellNeighbors(int fragmentIndex, std::vector<int>& listOfCandidates) const;

 private:
  /*
   * @brief Returns whether enough data has been calculated already based on the given candidate fragments.
   * @throws std::runtime_error Throws if the parametrization cannot be completed anymore
   *                            because too many calculations already failed.
   */
  bool fragmentIsCoveredByData(int fragmentIndex, const std::vector<int>& candidates, bool refineConnectivity,
                               const std::vector<int>& failedCalculations,
                               std::vector<std::vector<std::string>> failedCalculationIds) const;
  /*
   * Returns whether the fragment with the given candidates can not be covered anymore because too many calculations
   * have failed already.
   */
  bool fragmentIsHopeless(const std::vector<int>& candidates, const std::vector<int>& failedCalculations) const;
  // The parametrization data
  ParametrizationData& data_;
  // The logger
  Core::Log& log_;
};

} // namespace MMParametrization
} // namespace Scine

#endif // MMPARAMETRIZATION_FRAGMENTDATADISTRIBUTOR_H