OrbitalSteeringCalculator.h

#ifndef SPARROW_ORBITALSTEERINGCALCULATOR_H
#define SPARROW_ORBITALSTEERINGCALCULATOR_H

#include <Core/Interfaces/CalculatorWithReference.h>

namespace Scine {
namespace Utils {
class Results;
} // namespace Utils
namespace Sparrow {

class GenericMethodWrapper;
class OrbitalSteeringSettings;

class OrbitalSteeringCalculator final : public Core::CalculatorWithReference {
 public:
  struct InvalidCalculatorTypeForOrbitalSteerer final : public std::exception {
    InvalidCalculatorTypeForOrbitalSteerer();
    const char* what() const noexcept final {
      return error.c_str();
    }
    std::string error;
  };
  static constexpr const char* model = "orbital_steering";
  OrbitalSteeringCalculator();
  ~OrbitalSteeringCalculator() final;
  void setReferenceCalculator(std::shared_ptr<Core::Calculator> referenceCalculator) final;
  void referenceCalculation() final;

  Core::Calculator& getReferenceCalculator() final;
  const Core::Calculator& getReferenceCalculator() const final;

  const Utils::Results& calculate() final;

  std::string name() const final;

  Utils::Settings& settings() final;
  const Utils::Settings& settings() const final;
  void applySettings() final;
  Utils::Results& results() final;
  const Utils::Results& results() const final;

 private:
  void logSteering(double oldEnergy, double newEnergy);
  std::shared_ptr<GenericMethodWrapper> method_;
  std::unique_ptr<OrbitalSteeringSettings> settings_;
  int numberOfCalculations_;
};

} // namespace Sparrow
} // namespace Scine

#endif // SPARROW_ORBITALSTEERINGCALCULATOR_H