Repulsion.h

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#ifndef MOLECULARMECHANICS_REPULSION_H
#define MOLECULARMECHANICS_REPULSION_H

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

namespace Scine {
namespace MolecularMechanics {

class Repulsion {
 public:
  Repulsion(double scalingFactor);

  Utils::AutomaticDifferentiation::Second1D getInteraction(const double& bondLength, const double& effectiveChargeA,
                                                           const double& effectiveChargeB, const double& betaRepulsion,
                                                           const double& R0) const;

  double scalingFactor_;
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_REPULSION_H