LennardJonesTerm.h

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#ifndef MOLECULARMECHANICS_LENNARDJONESTERM_H
#define MOLECULARMECHANICS_LENNARDJONESTERM_H

#include "InteractionTermBase.h"
#include "LennardJones.h"
#include <Utils/Typenames.h>
#include <memory>
#include <vector>

namespace Scine {

namespace Utils {
class FullSecondDerivativeCollection;
} // namespace Utils

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

  LennardJonesTerm(AtomIndex firstAtom, AtomIndex secondAtom, const LennardJones& lj, std::shared_ptr<double> cutoffRadius);

  double evaluateLennardJonesTerm(const Utils::PositionCollection& positions,
                                  Utils::FullSecondDerivativeCollection& derivatives) const;

  int getFirstAtom() const;
  int getSecondAtom() const;

 private:
  AtomIndex firstAtom_, secondAtom_;
  LennardJones lj_;
  // 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_LENNARDJONESTERM_H