PM6RepulsionEnergy.h

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#ifndef SPARROW_PM6REPULSIONENERGY_H
#define SPARROW_PM6REPULSIONENERGY_H

#include <Sparrow/Implementations/Nddo/Pm6/PM6PairwiseRepulsion.h>
#include <Utils/Scf/MethodInterfaces/RepulsionCalculator.h>
#include <Utils/Typenames.h>
#include <memory>
#include <vector>

namespace Scine {

namespace Utils {
enum class DerivativeOrder;
}

namespace Sparrow {
namespace nddo {
class ElementParameters;
class ElementPairParameters;

class PM6RepulsionEnergy : public Utils::RepulsionCalculator {
 public:
  using pairRepulsion_t = std::unique_ptr<PM6PairwiseRepulsion>;
  using Container = std::vector<std::vector<pairRepulsion_t>>;

  PM6RepulsionEnergy(const Utils::ElementTypeCollection& elements, const Utils::PositionCollection& positions,
                     const ElementParameters& elementParameters, const ElementPairParameters& pairParameters);
  ~PM6RepulsionEnergy() override;

  void initialize() override;

  void calculateRepulsion(Utils::DerivativeOrder order) override;
  double getRepulsionEnergy() const override;
  void addRepulsionDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::Derivative::First>& derivatives) const override;
  void addRepulsionDerivatives(
      Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::Derivative::SecondAtomic>& derivatives) const override;
  void addRepulsionDerivatives(
      Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::Derivative::SecondFull>& derivatives) const override;

 private:
  template<Utils::Derivative O>
  void addRepulsionDerivativesImpl(Utils::AutomaticDifferentiation::DerivativeContainerType<O>& derivatives) const;

  void calculatePairRepulsion(int i, int j, Utils::DerivativeOrder order);
  void initializePair(int i, int j);

  const ElementParameters& elementParameters_;
  const ElementPairParameters& pairParameters_;
  Container rep_;
  int nAtoms_;
};

} // namespace nddo

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_REPULSIONENERGY_H