ElectrostaticEvaluator.h

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#ifndef MOLECULARMECHANICS_ELECTROSTATICEVALUATOR_H
#define MOLECULARMECHANICS_ELECTROSTATICEVALUATOR_H

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

namespace Scine {

namespace Qmmm {
class InteractionTermEliminator;
} // namespace Qmmm

namespace MolecularMechanics {

namespace Defaults {
static constexpr double defaultAtomicChargesScalingFactor = 1.0;
} // namespace Defaults

class ElectrostaticEvaluator {
 public:
  ElectrostaticEvaluator(const Utils::PositionCollection& positions, const std::vector<double>& atomicCharges);
  double evaluate(Utils::FullSecondDerivativeCollection& derivatives);
  void setElectrostaticTerms(std::vector<ElectrostaticTerm>&& electrostaticTerms);
  const std::vector<double>& getAtomicCharges();

  void setScalingFactor(const double& scalingFactor);

 private:
  // friend class declaration
  friend class Qmmm::InteractionTermEliminator;
  const Utils::PositionCollection& positions_;
  const std::vector<double>& atomicCharges_;
  std::vector<ElectrostaticTerm> electrostaticTerms_;
  // Scaling factor applied to each atomic charge.
  double scalingFactor_ = Defaults::defaultAtomicChargesScalingFactor;
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_ELECTROSTATICEVALUATOR_H