RepulsionTerm.h

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#ifndef MOLECULARMECHANICS_REPULSIONTERM_H
#define MOLECULARMECHANICS_REPULSIONTERM_H

#include "InteractionTermBase.h"
#include "Repulsion.h"
#include "RepulsionParameters.h"

namespace Scine {

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

namespace MolecularMechanics {

class RepulsionTerm : public InteractionTermBase {
 public:
  using AtomIndex = int;

  RepulsionTerm(AtomIndex firstAtom, AtomIndex secondAtom, const Repulsion& repulsion, std::shared_ptr<double> cutoffRadius);
  ~RepulsionTerm();

  double evaluateRepulsionTerm(const Utils::AtomCollection& structure, Utils::FullSecondDerivativeCollection& derivatives,
                               RepulsionParameters& repulsionParameters) const;

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

 private:
  AtomIndex firstAtom_, secondAtom_;
  Repulsion repulsion_;
  // 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_REPULSIONTERM_H