ReferenceCalculationsIO.h

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#ifndef MMPARAMETRIZATION_REFERENCECALCULATIONSIO_H
#define MMPARAMETRIZATION_REFERENCECALCULATIONSIO_H

#include <memory>
#include <vector>

namespace Scine {

namespace Core {
struct Log;
} // namespace Core

namespace StructurePreparation {
struct TitrableSite;
} // namespace StructurePreparation

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

namespace MMParametrization {
struct ParametrizationData;
struct TitrationResults;

namespace ReferenceCalculationsIO {

void writeXyzFiles(ParametrizationData& data, std::string referenceDataDir, std::shared_ptr<Utils::Settings> settings);

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

Utils::ExternalQC::TurbomoleMainOutputParser getPreparedTurbomoleParser(const std::string& referenceDataDir, int fragmentIndex);
void writeAdditionalDataForTitration(ParametrizationData& data, int fragmentIndex, int criticalAtomIndex,
                                     std::string referenceDataDir, std::shared_ptr<Utils::Settings> settings);
void saveAdditionalStructuresForTitration(ParametrizationData& data, TitrationResults& results, int fragmentIndex,
                                          std::string referenceDataDir);
void parseElectronicEnergiesForTitration(ParametrizationData& data, TitrationResults& results, int fragmentIndex,
                                         std::string referenceDataDir, bool parseTurbomoleOutput,
                                         std::shared_ptr<Utils::Settings> settings);
void writeConstrainedAtomsFile(const std::vector<int>& constrainedAtoms, std::string& constrainedAtomsFile);

static constexpr const char* nonRefStateDir = "non_ref_state";
} // namespace ReferenceCalculationsIO
} // namespace MMParametrization
} // namespace Scine

#endif // MMPARAMETRIZATION_REFERENCECALCULATIONSIO_H