HydrogenBondTerm.h

Go to the documentation of this file.

#ifndef MOLECULARMECHANICS_HYDROGENBONDTERM_H
#define MOLECULARMECHANICS_HYDROGENBONDTERM_H

#include "HydrogenBond.h"
#include "InteractionTermBase.h"
#include <vector>

namespace Scine {

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

namespace MolecularMechanics {
class HydrogenBondTerm : public InteractionTermBase {
 public:
  using AtomIndex = int;
  HydrogenBondTerm(AtomIndex donorAtom, AtomIndex hydrogenAtom, AtomIndex acceptorAtom, const HydrogenBond& hydrogenBond);
  ~HydrogenBondTerm();

  double evaluateHydrogenBondTerm(const Utils::AtomCollection& structure, Utils::AtomicSecondDerivativeCollection& derivatives,
                                  const std::vector<double>& atomicCharges) const;

  int getDonorAtom() const;

  int getHydrogenAtom() const;

  int getAcceptorAtom() const;

 private:
  AtomIndex donorAtom_, hydrogenAtom_, acceptorAtom_;
  HydrogenBond hydrogenBond_;
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_HYDROGENBONDTERM_H