G4DNAScavengerMaterial.hh

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#ifndef G4DNASCAVENGERMATERIAL_HH
#define G4DNASCAVENGERMATERIAL_HH
#include "globals.hh"
#include "G4ios.hh"
#include <map>
#include <vector>
#include "G4VMoleculeCounterInternalBase.hh"
#include "G4VScavengerMaterial.hh"
#include "G4MoleculeTable.hh"
#include "G4ChemEquilibrium.hh"
 
class G4Material;
class G4MolecularConfiguration;
class G4VChemistryWorld;
 
class G4DNAScavengerMaterial : public G4VScavengerMaterial
{
 public:
  using NbMoleculeInTime =
    std::map<G4double, int64_t, G4::MoleculeCounter::FixedTimeComparer>;
  using MolType            = const G4MolecularConfiguration*;
  using MaterialMap        = std::map<MolType, int64_t>;
  using ReactantList       = std::vector<MolType>;
  using CounterMapType     = std::map<MolType, NbMoleculeInTime>;
  G4DNAScavengerMaterial() = default;
  explicit G4DNAScavengerMaterial(G4VChemistryWorld*);
  ~G4DNAScavengerMaterial() override                          = default;
  G4DNAScavengerMaterial(const G4DNAScavengerMaterial& right) = delete;
  G4DNAScavengerMaterial& operator=(const G4DNAScavengerMaterial&) = delete;
  void Initialize();
 
  void ReduceNumberMoleculePerVolumeUnitForMaterialConf(MolType, G4double);
  void AddNumberMoleculePerVolumeUnitForMaterialConf(MolType, G4double);
  G4double GetNumberMoleculePerVolumeUnitForMaterialConf(MolType) const;
 
  void AddAMoleculeAtTime(MolType, G4double time,
                          const G4ThreeVector* position = nullptr,
                          G4int number                  = 1);
  void RemoveAMoleculeAtTime(MolType, G4double time,
                             const G4ThreeVector* position = nullptr,
                             G4int number                  = 1);
 
  void Reset() override;
 
  void PrintInfo();
 
  MaterialMap::iterator end() { return fScavengerTable.end(); }
  MaterialMap::iterator begin() { return fScavengerTable.begin(); }
  size_t size() { return fScavengerTable.size(); }
 
  G4bool find(MolType type)
  {
    auto it = fScavengerTable.find(type);
    if(it != fScavengerTable.end())
    {
      return it->second > 0;
    }
    return false;
  }
 
  void SetCounterAgainstTime() { fCounterAgainstTime = true; }
  void SetpH(const G4int& ph);
  G4double GetpH();
 
  std::vector<MolType> GetScavengerList() const
  {
    std::vector<MolType> output;
    for(const auto& it : fScavengerTable)
    {
      output.push_back(it.first);
    }
    return output;
  }
 
  void Dump();
  int64_t GetNMoleculesAtTime(MolType molecule, G4double time);
  G4bool SearchTimeMap(MolType molecule);
  int64_t SearchUpperBoundTime(G4double time, G4bool sameTypeOfMolecule);
  void ResetEquilibrium();
  G4bool SetEquilibrium(const G4DNAMolecularReactionData* pReaction,
                        G4double time);
  G4bool IsEquilibrium(const G4int& reactionType) const;
 
private:
  G4VChemistryWorld* fpChemistryInfo = nullptr;
  G4bool fIsInitialized;
  MaterialMap fScavengerTable;
  CounterMapType fCounterMap;
  G4bool fCounterAgainstTime;
  G4int fVerbose;
  MolType fH3Op = G4MoleculeTable::Instance()->GetConfiguration("H3Op(B)");
  MolType fH2O = G4MoleculeTable::Instance()->GetConfiguration("H2O");
  MolType fHOm = G4MoleculeTable::Instance()->GetConfiguration("OHm(B)");
  struct Search
  {
    Search() { fLowerBoundSet = false; }
    CounterMapType::iterator fLastMoleculeSearched;
    NbMoleculeInTime::iterator fLowerBoundTime;
    G4bool fLowerBoundSet;
  };
 
  std::unique_ptr<Search> fpLastSearch;
  void WaterEquilibrium();
 
  std::map<G4int,std::unique_ptr<G4ChemEquilibrium>> fEquilibriumProcesses;
};
#endif  // G4DNASCAVENGERMATERIAL_HH