DihedralParameters.h

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#ifndef MOLECULARMECHANICS_DIHEDRALPARAMETERS_H
#define MOLECULARMECHANICS_DIHEDRALPARAMETERS_H

#include "../Interactions/Dihedral.h"

namespace Scine {
namespace MolecularMechanics {
class DihedralParameters {
 public:
  DihedralParameters(double halfBarrierHeight, double phaseShift, int periodicity);

  Dihedral toMMDihedral() const;

  bool isZero() const;

  void setHalfBarrierHeight(const double& hbh);
  void setPhaseShift(const double& ps);
  void setPeriodicity(const int& p);
  double getHalfBarrierHeight() const;
  double getPhaseShift() const;
  int getPeriodicity() const;

 private:
  double halfBarrierHeight_; // unit: kcal/mol
  double phaseShift_;        // unit: degrees
  int periodicity_;
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_DIHEDRALPARAMETERS_H