RepulsionEvaluator.h

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#ifndef MOLECULARMECHANICS_REPULSIONEVALUATOR_H
#define MOLECULARMECHANICS_REPULSIONEVALUATOR_H

#include "RepulsionTerm.h"
#include <vector>

namespace Scine {

namespace Qmmm {
class InteractionTermEliminator;
} // namespace Qmmm

namespace Utils {
class AtomCollection;
class FullSecondDerivativeCollection;
} // namespace Utils

namespace MolecularMechanics {

namespace Defaults {
// Default value optimized as described in the paper: J. Chem. Theory Comput. 2020, 16, 3, 1646-1665.
static constexpr double defaultBetaRepulsionParameter = 7.4;
} // namespace Defaults

class RepulsionEvaluator {
 public:
  explicit RepulsionEvaluator(const Utils::AtomCollection& structure);
  double evaluate(Utils::FullSecondDerivativeCollection& derivatives, const Eigen::MatrixXd& R0);
  void setRepulsionTerms(std::vector<RepulsionTerm>&& repulsionTerms);
  void setBetaRepulsion(const double& betaRepulsion);

 private:
  // friend class declaration
  friend class Qmmm::InteractionTermEliminator;
  const Utils::AtomCollection& structure_;
  std::vector<RepulsionTerm> repulsions_;
  double betaRepulsion_ = Defaults::defaultBetaRepulsionParameter;
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_REPULSIONEVALUATOR_H