BondedTerm.h

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#ifndef MOLECULARMECHANICS_BONDEDTERM_H
#define MOLECULARMECHANICS_BONDEDTERM_H

#include "../Topology/BondType.h"
#include "Bond.h"
#include "InteractionTermBase.h"
#include <Utils/Typenames.h>
#include <string>

namespace Scine {

namespace Utils {
class AtomicSecondDerivativeCollection;
} // namespace Utils

namespace MolecularMechanics {
class BondedTerm : public InteractionTermBase {
 public:
  using AtomIndex = int;
  BondedTerm(AtomIndex firstAtom, AtomIndex secondAtom, const Bond& bond, const BondType& typeOfBond);
  ~BondedTerm();

  double evaluateBondTerm(const Utils::PositionCollection& positions, Utils::AtomicSecondDerivativeCollection& derivatives) const;

  BondType getTypeOfBond() const;

  int getFirstAtom() const;

  int getSecondAtom() const;

 private:
  AtomIndex firstAtom_, secondAtom_;
  Bond bond_;
  BondType typeOfBond_;
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_BONDEDTERM_H