ElementPairParameters.h

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#ifndef SPARROW_ELEMENTPAIRPARAMETERS_H
#define SPARROW_ELEMENTPAIRPARAMETERS_H

#include "PM6DiatomicParameters.h"
#include <Utils/Geometry/ElementInfo.h>
#include <Utils/Geometry/ElementTypes.h>
#include <Utils/Scf/MethodExceptions.h>
#include <algorithm>
#include <array>
#include <cassert>
#include <memory>

namespace Scine {
namespace Sparrow {

namespace nddo {

class ElementPairParameters {
 public:
  using PM6DiatomicParametersPtr = std::unique_ptr<PM6DiatomicParameters>;
  using ParameterContainer = std::array<PM6DiatomicParametersPtr, 110>;
  using PPContainer = std::array<ParameterContainer, 110>;

  void clear() {
    parameters_ = PPContainer{};
  }

  bool isSet(Utils::ElementType e1, Utils::ElementType e2) const {
    unsigned z1, z2;
    std::tie(z1, z2) = std::minmax(Utils::ElementInfo::Z(e1), Utils::ElementInfo::Z(e2));
    return parameters_[z2][z1] != nullptr;
  }
  void set(Utils::ElementType e1, Utils::ElementType e2, std::unique_ptr<PM6DiatomicParameters>&& parameters) {
    unsigned z1, z2;
    std::tie(z1, z2) = std::minmax(Utils::ElementInfo::Z(e1), Utils::ElementInfo::Z(e2));
    parameters_[z2][z1] = std::move(parameters);
  }
  const PM6DiatomicParameters& get(Utils::ElementType e1, Utils::ElementType e2) const {
    if (isSet(e1, e2)) {
      unsigned z1, z2;
      std::tie(z1, z2) = std::minmax(Utils::ElementInfo::Z(e1), Utils::ElementInfo::Z(e2));
      return *parameters_[z2][z1];
    }
    throw Utils::Methods::ParametersDoNotExistForElementPairException(e1, e2);
  }

 private:
  PPContainer parameters_;
};

} // namespace nddo

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_ELEMENTPAIRPARAMETERS_H