ReparametrizationHelper.h

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#ifndef MMPARAMETRIZATION_REPARAMETRIZATIONHELPER_H
#define MMPARAMETRIZATION_REPARAMETRIZATIONHELPER_H

#include <string>
#include <unordered_set>

namespace Scine {

namespace Core {
struct Log;
} // namespace Core

namespace MMParametrization {
struct ParametrizationData;

class ReparametrizationHelper {
 public:
  ReparametrizationHelper(ParametrizationData& data, Core::Log& log);

  void parseProvidedParameters(const std::string& parameterFile);

  void manipulateTopology();

  bool isRelevantFragment(int fragmentIndex) const;

 private:
  // The data used within all MM parametrization classes
  ParametrizationData& data_;
  // The logger.
  Core::Log& log_;
  /*
   * Container for all atoms whose fragments will be relevant during the re-parametrization process.
   * It is filled when executing the manipulateTopology() function and used by the SuperfluousFragmentIdentifier
   * class to identify for which fragments it is not necessary to calculate reference data.
   */
  std::unordered_set<int> relevantFragments_;
};

} // namespace MMParametrization
} // namespace Scine

#endif // MMPARAMETRIZATION_REPARAMETRIZATIONHELPER_H