QmRegionSelector.h

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#ifndef SWOOSE_QMMM_QMREGIONSELECTOR_H
#define SWOOSE_QMMM_QMREGIONSELECTOR_H

#include <Core/BaseClasses/ObjectWithLog.h>
#include <Swoose/QMMM/QmmmCalculator.h>
#include <Utils/Geometry/AtomCollection.h>
#include <memory>
#include <vector>

namespace Scine {

namespace Utils {
class BondOrderCollection;
class Settings;
} // namespace Utils

namespace Qmmm {

struct QmmmModel {
  Utils::AtomCollection structure;
  std::vector<int> qmAtomIndices;
  int molecularCharge;
  int spinMultiplicity;
};

class QmRegionSelector : public Core::ObjectWithLog {
 public:
  QmRegionSelector();
  void setUnderlyingCalculator(std::shared_ptr<Core::Calculator> qmmmCalculator);
  void generateQmRegion(const Utils::AtomCollection& fullSystem);

  Utils::AtomCollection getQmRegionStructure() const;

  std::vector<int> getQmRegionIndices() const;
  std::vector<int> getQmRegionIndicesWithoutLinkAtoms() const;

  std::pair<int, int> getQmRegionChargeAndMultiplicity() const;

  Utils::Settings& settings();

  const Utils::Settings& settings() const;

  bool allowsPythonGILRelease() const;

 private:
  // Helper function that reads in the system connectivity from the connectivity file specified in the settings.
  Utils::BondOrderCollection getBondOrders(const Utils::AtomCollection& structure) const;
  // The settings.
  std::unique_ptr<Utils::Settings> settings_;
  // The QM/MM model candidates.
  std::vector<QmmmModel> qmmmModelCandidates_;
  // The QM/MM reference models.
  std::vector<QmmmModel> qmmmReferenceModels_;
  std::shared_ptr<QmmmCalculator> qmmmCalculator_;
  // The selected QM region. Initialized as -1, which is the state that no selection has been made yet.
  int selectedQmRegionIndex_ = -1;
};

class QmRegionHasNotBeenSelectedException : public std::runtime_error {
 public:
  explicit QmRegionHasNotBeenSelectedException() : std::runtime_error("The QM Region has not been generated yet.") {
  }
};

} // namespace Qmmm
} // namespace Scine

#endif // SWOOSE_QMMM_QMREGIONSELECTOR_H