TitrationData.h

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#ifndef TITRATION_DATAMANAGER_H
#define TITRATION_DATAMANAGER_H

#include <Utils/Geometry/AtomCollection.h>
#include <list>
#include <vector>

namespace Scine {
namespace StructurePreparation {

struct TitrableSite {
  std::string residueName;
  int index;
  Utils::AtomCollection atoms;
  std::vector<int> indicesInFullStructure;
  bool isAcid = false;
  bool isBase = false;
  int criticalAtom;
  double refEnergy;
  double nonRefEnergy;
  double deltaE;
};

} // namespace StructurePreparation
} // namespace Scine

#endif // TITRATION_DATAMANAGER_H