ElectrostaticEvaluator.h

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#ifndef MOLECULARMECHANICS_ELECTROSTATICEVALUATOR_H
#define MOLECULARMECHANICS_ELECTROSTATICEVALUATOR_H

#include "Swoose/MolecularMechanics/InteractionExclusion.h"
#include "Swoose/MolecularMechanics/ScaledInteractions.h"
#include <Utils/Math/DerivativeCollection.h>
#include <Utils/Typenames.h>
#include <memory>
#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 InteractionExclusion, public ScaledInteractions {
 public:
  ElectrostaticEvaluator(const Utils::PositionCollection& positions, const std::vector<double>& atomicCharges);
  double evaluate(Utils::DerivativeCollection& derivatives);
  const std::vector<double>& getAtomicCharges();
  void setScalingFactor(const double& scalingFactor);
  void setCutOffRadius(std::shared_ptr<double> cutOffRadius);

 private:
  // friend class declaration
  friend class Qmmm::InteractionTermEliminator;
  const Utils::PositionCollection& positions_;
  const std::vector<double>& atomicCharges_;
  // Scaling factor applied to each atomic charge.
  double scalingFactor_ = Defaults::defaultAtomicChargesScalingFactor;
  double evaluateTermsForAtom(unsigned int atomIndex, Utils::DerivativeCollection& derivatives,
                              const Eigen::SparseVector<bool>& otherAtoms, double scaling);
  std::shared_ptr<double> cutOffRadius_ = std::make_shared<double>(std::numeric_limits<double>::infinity());
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_ELECTROSTATICEVALUATOR_H