DispersionTerm.h

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#ifndef MOLECULARMECHANICS_DISPERSIONTERM_H
#define MOLECULARMECHANICS_DISPERSIONTERM_H

#include "Dispersion.h"
#include "InteractionTermBase.h"
#include <Utils/Dftd3/Dftd3.h>
#include <memory>

namespace Scine {

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

namespace MolecularMechanics {
class DispersionTerm : public InteractionTermBase {
 public:
  using AtomIndex = int;

  DispersionTerm(AtomIndex firstAtom, AtomIndex secondAtom, const Dispersion& dispersion, std::shared_ptr<double> cutoffRadius);
  ~DispersionTerm();

  double evaluateDispersionTerm(const std::vector<Utils::Dftd3::Dftd3Atom>& structureOfDftd3Atoms,
                                Utils::FullSecondDerivativeCollection& derivatives,
                                std::shared_ptr<Utils::Dftd3::Dftd3> d3, Eigen::MatrixXd& R0) const;
  int getFirstAtom() const;
  int getSecondAtom() const;
  Dispersion getDispersion() const;

 private:
  AtomIndex firstAtom_, secondAtom_;
  Dispersion dispersion_;
  // Pointer so that it is updated whenever the settings are updated.
  // Reference does not work because then the class loses its assignment operator.
  std::shared_ptr<double> cutoffRadius_;
};

} // namespace MolecularMechanics
} // namespace Scine
#endif // MOLECULARMECHANICS_DISPERSIONTERM_H