DirectCalculationsHelper.h

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#ifndef MMPARAMETRIZATION_DIRECTCALCULATIONSHELPER_H
#define MMPARAMETRIZATION_DIRECTCALCULATIONSHELPER_H

#include <memory>

namespace Scine {

namespace Core {
struct Log;
} // namespace Core

namespace Utils {
class Settings;
} // namespace Utils

namespace MMParametrization {
struct ParametrizationData;

namespace DirectCalculationsHelper {

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

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

} // namespace DirectCalculationsHelper
} // namespace MMParametrization
} // namespace Scine

#endif // MMPARAMETRIZATION_DIRECTCALCULATIONSHELPER_H