BondParameters.h

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#ifndef MOLECULARMECHANICS_BONDPARAMETERS_H
#define MOLECULARMECHANICS_BONDPARAMETERS_H

#include "../Interactions/Bond.h"

namespace Scine {
namespace MolecularMechanics {
class BondParameters {
 public:
  BondParameters(double forceConstant, double equilibriumBondLength);

  Bond toMMBond() const;

  void setForceConstant(const double& fc);
  void setEquilibriumBondLength(const double& eqBoLen);
  double getForceConstant() const;
  double getEquilibriumBondLength() const;

 private:
  double forceConstant_;         // Unit: kcal/(mol*(Angstrom^2))
  double equilibriumBondLength_; // Unit: Angstrom
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_BONDPARAMETERS_H