HydrogenBond.h

Go to the documentation of this file.

#ifndef MOLECULARMECHANICS_HYDROGENBOND_H
#define MOLECULARMECHANICS_HYDROGENBOND_H

#include <Utils/Math/AutomaticDifferentiation/Second1D.h>

namespace Scine {
namespace MolecularMechanics {
class HydrogenBond {
 public:
  HydrogenBond();

  Utils::AutomaticDifferentiation::Second1D getInteractionDistanceVariable(double distance, double angle, double chargeDonor,
                                                                           double chargeAcceptor, double constantDonor,
                                                                           double constantAcceptor) const;
  Utils::AutomaticDifferentiation::Second1D getInteractionAngleVariable(double distance, double angle, double chargeDonor,
                                                                        double chargeAcceptor, double constantDonor,
                                                                        double constantAcceptor) const;
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_HYDROGENBOND_H