LennardJonesEvaluator.h

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#ifndef MOLECULARMECHANICS_LENNARDJONESEVALUATOR_H
#define MOLECULARMECHANICS_LENNARDJONESEVALUATOR_H

#include "LennardJonesTerm.h"
#include <Utils/Typenames.h>
#include <vector>

namespace Scine {

namespace Qmmm {
class InteractionTermEliminator;
} // namespace Qmmm

namespace Utils {
class FullSecondDerivativeCollection;
} // namespace Utils

namespace MolecularMechanics {
class LennardJonesEvaluator {
 public:
  explicit LennardJonesEvaluator(const Utils::PositionCollection& positions);
  double evaluate(Utils::FullSecondDerivativeCollection& derivatives);
  void setLennardJonesTerms(std::vector<LennardJonesTerm>&& ljTerms);

 private:
  // friend class declaration
  friend class Qmmm::InteractionTermEliminator;
  const Utils::PositionCollection& positions_;
  std::vector<LennardJonesTerm> ljTerms_;
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_LENNARDJONESEVALUATOR_H