ReferenceCalculationsIO.h

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#ifndef MMPARAMETRIZATION_REFERENCECALCULATIONSIO_H
#define MMPARAMETRIZATION_REFERENCECALCULATIONSIO_H

#include <memory>

namespace Scine {

namespace Core {
struct Log;
} // namespace Core

namespace Utils {
class Settings;
namespace ExternalQC {
class TurbomoleMainOutputParser;
} // namespace ExternalQC
} // namespace Utils

namespace MMParametrization {
struct ParametrizationData;

namespace ReferenceCalculationsIO {

void writeXyzFiles(ParametrizationData& data, std::string referenceDataDir);

void readReferenceDataFromFiles(ParametrizationData& data, std::string referenceDataDir,
                                std::shared_ptr<Utils::Settings> settings, Core::Log& log);

Utils::ExternalQC::TurbomoleMainOutputParser getPreparedTurbomoleParser(const std::string& referenceDataDir, int fragmentIndex);

} // namespace ReferenceCalculationsIO
} // namespace MMParametrization
} // namespace Scine

#endif // MMPARAMETRIZATION_REFERENCECALCULATIONSIO_H