MultipoleMultipoleInteraction.h

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#ifndef SPARROW_MULTIPOLEMULTIPOLEINTERACTION_H
#define SPARROW_MULTIPOLEMULTIPOLEINTERACTION_H

#include "MultipoleMultipoleTerm.h"
#include <Utils/Math/AutomaticDifferentiation/AutomaticDifferentiationHelpers.h>
#include <list>

namespace Scine {
namespace Sparrow {

namespace nddo {

namespace multipole {

class MultipoleMultipoleInteraction {
 public:
  template<Utils::DerivativeOrder O>
  Utils::AutomaticDifferentiation::Value1DType<O> calculate(double R, double D1, double d2, double squaredRhos) const {
    auto sum = Utils::AutomaticDifferentiation::constant1D<O>(0);
    for (const auto& t : terms_) {
      sum += t.calculate<O>(R, D1, d2, squaredRhos);
    }
    return sum;
  }

  void add(const MultipoleMultipoleTerm& m) {
    terms_.push_back(m);
  }
  unsigned int size() const {
    return static_cast<unsigned int>(terms_.size());
  }

 private:
  std::list<MultipoleMultipoleTerm> terms_;
};

} // namespace multipole

} // namespace nddo

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_MULTIPOLEMULTIPOLEINTERACTION_H