DatabaseJobSubmissionHelper.h

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#ifndef MMPARAMETRIZATION_DATABASEJOBSUBMISSIONHELPER_H
#define MMPARAMETRIZATION_DATABASEJOBSUBMISSIONHELPER_H

#include <memory>
#include <unordered_set>
#include <vector>

namespace Scine {

namespace Utils {
class Settings;
} // namespace Utils

namespace Database {
class ID;
class Collection;
class Calculation;
} // namespace Database

namespace MMParametrization {
struct ParametrizationData;

namespace DatabaseJobSubmissionHelper {

void submitStructureOptimization(int fragmentIndex, std::shared_ptr<Database::Collection> calcsColl,
                                 std::string structureIDString, int priority, const std::string& orderName,
                                 const ParametrizationData& data, const Utils::Settings& settings);

void submitBondOrdersCalculation(int fragmentIndex, std::shared_ptr<Database::Collection> calcsColl,
                                 std::string structureIDString, int priority, const std::string& orderName,
                                 const ParametrizationData& data, const Utils::Settings& settings);

bool submitHessianCalculation(int fragmentIndex, std::shared_ptr<Database::Collection> calcsColl,
                              std::string unoptimizedStructureIDString, std::string optimizedStructureIDString, int priority,
                              const std::string& orderName, const ParametrizationData& data, const Utils::Settings& settings,
                              const std::unordered_set<int>& fragmentsWithHessianCalculationsInDatabase);
bool submitAtomicChargesCalculation(int fragmentIndex, std::shared_ptr<Database::Collection> calcsColl,
                                    std::string unoptimizedStructureIDString, std::string optimizedStructureIDString,
                                    int priority, const std::string& orderName, const ParametrizationData& data,
                                    const Utils::Settings& settings,
                                    const std::unordered_set<int>& fragmentsWithAtomicChargesCalculationsInDatabase);

void applyScfSafetySettings(Database::Calculation& calculation, const Utils::Settings& settings);

} // namespace DatabaseJobSubmissionHelper
} // namespace MMParametrization
} // namespace Scine

#endif // MMPARAMETRIZATION_DATABASEJOBSUBMISSIONHELPER_H