DispersionEvaluator.h

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#ifndef MOLECULARMECHANICS_DISPERSIONEVALUATOR_H
#define MOLECULARMECHANICS_DISPERSIONEVALUATOR_H

#include "DispersionTerm.h"

namespace Scine {

namespace Qmmm {
class InteractionTermEliminator;
} // namespace Qmmm

namespace Utils {
class AtomCollection;
class FullSecondDerivativeCollection;
} // namespace Utils

namespace MolecularMechanics {

class DispersionEvaluator {
 public:
  explicit DispersionEvaluator(const Utils::AtomCollection& structure);
  double evaluate(Utils::FullSecondDerivativeCollection& derivatives, std::shared_ptr<Utils::Dftd3::Dftd3> d3,
                  Eigen::MatrixXd& R0);
  void setDispersionTerms(std::vector<DispersionTerm>&& dispersionTerms);

  static double getA1();
  static double getS8();
  static double getA2();

  void setD3Parameters(std::vector<double> d3Parameters);

 private:
  // friend class declaration
  friend class Qmmm::InteractionTermEliminator;
  const Utils::AtomCollection& structure_;
  std::vector<DispersionTerm> dispersions_;
  Eigen::MatrixXd dC6_dCN_;
  Eigen::MatrixXd dCN_drij_;
  // The three D3 parameters
  static double a1_;
  static double s8_;
  static double a2_;
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_DISPERSIONEVALUATOR_H