DihedralsEvaluator.h

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#ifndef MOLECULARMECHANICS_DIHEDRALSEVALUATOR_H
#define MOLECULARMECHANICS_DIHEDRALSEVALUATOR_H

#include "DihedralTerm.h"
#include <Eigen/Core>
#include <vector>

namespace Scine {

namespace Qmmm {
class InteractionTermEliminator;
} // namespace Qmmm

namespace MolecularMechanics {

struct DihedralType;

class DihedralsEvaluator {
 public:
  explicit DihedralsEvaluator(const Utils::PositionCollection& positions);
  double evaluate(Utils::AtomicSecondDerivativeCollection& derivatives);
  void setDihedralTerms(std::vector<DihedralTerm>&& dihedralTerms);

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

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_DIHEDRALSEVALUATOR_H