ReactionPathCostCalculator.h

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#ifndef READUCT_ELEMENTARYSTEPOPTIMIZATION_COSTCALCULATORS_REACTIONPATHCOSTCALCULATOR_H
#define READUCT_ELEMENTARYSTEPOPTIMIZATION_COSTCALCULATORS_REACTIONPATHCOSTCALCULATOR_H

#include <Eigen/Core>
#include <memory>

namespace Scine {
namespace Utils {
namespace BSplines {
class BSpline;
}
} // namespace Utils
namespace Readuct {
namespace ElementaryStepOptimization {
struct EnergiesAndGradientsAlongSpline;

namespace CostBasedOptimization {

class ReactionPathCostCalculator {
 public:
  std::unique_ptr<ReactionPathCostCalculator> clone() const;

  virtual ~ReactionPathCostCalculator() = default;

  bool energiesRequired() const;

  void calculateCost(const Utils::BSplines::BSpline& spline, const EnergiesAndGradientsAlongSpline& energyValues);

  double getCost() const;

  Eigen::MatrixXd getCostDerivatives() const;

 private:
  virtual std::unique_ptr<ReactionPathCostCalculator> cloneImpl() const = 0;
  virtual bool energiesRequiredImpl() const = 0;
  virtual void calculateCostImpl(const Utils::BSplines::BSpline& spline,
                                 const EnergiesAndGradientsAlongSpline& energyValues) = 0;
  virtual double getCostImpl() const = 0;
  virtual Eigen::MatrixXd getCostDerivativesImpl() const = 0;
};

inline std::unique_ptr<ReactionPathCostCalculator> ReactionPathCostCalculator::clone() const {
  return cloneImpl();
}

inline bool ReactionPathCostCalculator::energiesRequired() const {
  return energiesRequiredImpl();
}

inline void ReactionPathCostCalculator::calculateCost(const Utils::BSplines::BSpline& spline,
                                                      const EnergiesAndGradientsAlongSpline& energyValues) {
  calculateCostImpl(spline, energyValues);
}

inline double ReactionPathCostCalculator::getCost() const {
  return getCostImpl();
}

inline Eigen::MatrixXd ReactionPathCostCalculator::getCostDerivatives() const {
  return getCostDerivativesImpl();
}

} // namespace CostBasedOptimization

} // namespace ElementaryStepOptimization

} // namespace Readuct
} // namespace Scine
#endif // ELEMENTARYSTEPOPTIMIZATION_COSTBASEDOPTIMIZATION_REACTIONPATHCOSTCALCULATOR_H