MolecularMechanicsCalculator.h

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#ifndef MOLECULARMECHANICS_MOLECULARMECHANICSCALCULATOR_H
#define MOLECULARMECHANICS_MOLECULARMECHANICSCALCULATOR_H

#include <Core/Interfaces/Calculator.h>
#include <Utils/CalculatorBasics/PropertyList.h>
#include <Utils/CalculatorBasics/Results.h>
#include <Utils/Geometry/AtomCollection.h>
#include <Utils/Settings.h>
#include <Utils/Technical/CloneInterface.h>
#include <list>

namespace Scine {
namespace MolecularMechanics {

class MolecularMechanicsCalculator
  : public Utils::CloneInterface<Utils::Abstract<MolecularMechanicsCalculator>, Core::Calculator> {
 public:
  MolecularMechanicsCalculator() = default;
  virtual ~MolecularMechanicsCalculator() override = default;
  MolecularMechanicsCalculator(const MolecularMechanicsCalculator& rhs) : CloneInterface(rhs){};
  std::unique_ptr<Utils::AtomCollection> getStructure() const override;
  void modifyPositions(Utils::PositionCollection newPositions) override;
  const Utils::PositionCollection& getPositions() const override;
  void setRequiredProperties(const Utils::PropertyList& requiredProperties) override;
  Utils::PropertyList getRequiredProperties() const override;
  Utils::PropertyList possibleProperties() const override;
  Utils::Settings& settings() override;
  const Utils::Settings& settings() const override;
  Utils::Results& results() override;
  const Utils::Results& results() const override;
  bool supportsMethodFamily(const std::string& methodFamily) const override;
  std::shared_ptr<Core::State> getState() const final;
  void loadState(std::shared_ptr<Core::State> /*state*/) final;
  const std::vector<double>& atomicCharges() const;
  const std::vector<std::list<int>>& listsOfNeighbors() const;
  bool allowsPythonGILRelease() const override {
    return true;
  };

 protected:
  std::unique_ptr<Utils::Settings> settings_;
  Utils::AtomCollection structure_;
  Utils::PropertyList requiredProperties_;
  Utils::Results results_;
  std::vector<std::list<int>> listsOfNeighbors_;
  std::vector<double> atomicCharges_;
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_MOLECULARMECHANICSCALCULATOR_H