ImproperDihedralParameters.h

Go to the documentation of this file.

#ifndef MOLECULARMECHANICS_IMPROPERDIHEDRALPARAMETERS_H
#define MOLECULARMECHANICS_IMPROPERDIHEDRALPARAMETERS_H

#include "../Interactions/ImproperDihedral.h"

namespace Scine {
namespace MolecularMechanics {
class ImproperDihedralParameters {
 public:
  ImproperDihedralParameters(double forceConstant, double equilibriumAngle);

  ImproperDihedral toMMImproperDihedral() const;

  void setForceConstant(const double& fc);
  void setEquilibriumAngle(const double& eqAng);
  double getForceConstant() const;
  double getEquilibriumAngle() const;

 private:
  double forceConstant_;    // unit: kcal/mol
  double equilibriumAngle_; // unit: degrees
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_IMPROPERDIHEDRALPARAMETERS_H