LennardJonesEvaluator.h

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#ifndef MOLECULARMECHANICS_LENNARDJONESEVALUATOR_H
#define MOLECULARMECHANICS_LENNARDJONESEVALUATOR_H

#include "Swoose/MolecularMechanics/InteractionExclusion.h"
#include "Swoose/MolecularMechanics/ScaledInteractions.h"
#include <Utils/Typenames.h>
#include <memory>
#include <vector>

namespace Scine {

namespace Qmmm {
class InteractionTermEliminator;
} // namespace Qmmm

namespace Utils {
class DerivativeCollection;
} // namespace Utils

namespace MolecularMechanics {
class GaffParameters;
class AtomTypesHolder;
class LennardJonesEvaluator : public InteractionExclusion, public ScaledInteractions {
 public:
  explicit LennardJonesEvaluator(const Utils::PositionCollection& positions);
  double evaluate(Utils::DerivativeCollection& derivatives);
  void setCutOffRadius(std::shared_ptr<double> cutOffRadius);
  void setParameters(std::shared_ptr<GaffParameters> parameters);
  void setAtomTypesHolder(std::shared_ptr<AtomTypesHolder> atomTypesHolder);

 private:
  // friend class declaration
  friend class Qmmm::InteractionTermEliminator;
  const Utils::PositionCollection& positions_;

  std::shared_ptr<GaffParameters> parameters_ = nullptr;
  std::shared_ptr<AtomTypesHolder> atomTypesHolder_ = nullptr;
  std::shared_ptr<double> cutOffRadius_ = std::make_shared<double>(std::numeric_limits<double>::infinity());
  double evaluateTermsForAtom(unsigned int atomIndex, Utils::DerivativeCollection& derivatives,
                              const Eigen::SparseVector<bool>& otherAtoms, double scaling);
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_LENNARDJONESEVALUATOR_H