SymmetryScores.h

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#ifndef SWOOSE_QMMM_SYMMETRYSCORES_H
#define SWOOSE_QMMM_SYMMETRYSCORES_H

#include <vector>

namespace Scine {

namespace Utils {
class Settings;
} // namespace Utils

namespace Qmmm {
struct QmmmModel;
struct QmmmData;

double calculateSymmetryScoreForOneModel(const QmmmModel& model, const std::vector<double>& distances, int numberOfValuesForMean);

double calculateMaxAllowedSymmetryScore(const QmmmData& qmmmData, const Utils::Settings& settings);

} // namespace Qmmm
} // namespace Scine

#endif // SWOOSE_QMMM_QMMMREFERENCEDATAMANAGER_H