geant4/source/processes/electromagnetic/dna/utils/include/G4DNAMolecularReactionTable.hh

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// $Id: G4DNAMolecularReactionTable.hh 85244 2014-10-27 08:24:13Z gcosmo $
//
// Author: Mathieu Karamitros, kara@cenbg.in2p3.fr

// The code is developed in the framework of the ESA AO7146
//
// We would be very happy hearing from you, send us your feedback! :)
//
// In order for Geant4-DNA to be maintained and still open-source,
// article citations are crucial. 
// If you use Geant4-DNA chemistry and you publish papers about your software, 
// in addition to the general paper on Geant4-DNA:
//
// Int. J. Model. Simul. Sci. Comput. 1 (2010) 157–178
//
// we would be very happy if you could please also cite the following
// reference papers on chemistry:
//
// J. Comput. Phys. 274 (2014) 841-882
// Prog. Nucl. Sci. Tec. 2 (2011) 503-508 


#ifndef G4MolecularReactionTable_h
#define G4MolecularReactionTable_h 1

#include "G4ITReactionTable.hh"
#include "G4Molecule.hh"
#include <vector>
#include <map>
#include "G4ReferenceCast.hh"

class G4VDNAReactionModel ;
class G4DNAMolecularReactionTable;

/**
  * G4DNAMolecularReactionData contains the information
  * relative to a given reaction (eg : °OH + °OH -> H2O2)
  */

class G4DNAMolecularReactionData
{
public :
    G4DNAMolecularReactionData(G4double reactionRate,
                            const G4Molecule* reactive1,
                            const G4Molecule* reactive2);

    G4DNAMolecularReactionData(G4double reactionRate,
                            const G4String& reactive1,
                            const G4String& reactive2);
    ~G4DNAMolecularReactionData();

    const G4Molecule* GetReactive1() const { return fReactive1; }
    const G4Molecule* GetReactive2() const { return fReactive2; }

    G4double GetReactionRate() const {return fReactionRate;}
    G4double GetReducedReactionRadius() const {return fReducedReactionRadius;}

    //_____________________________________________________
    void SetReactive1(const G4Molecule* reactive) ;
    void SetReactive2(const G4Molecule* reactive) ;
    void SetReactive(const G4Molecule* reactive1, const G4Molecule* reactive2);
    void AddProduct(const G4Molecule* molecule);

    void SetReactive1(const G4String& reactive) ;
    void SetReactive2(const G4String& reactive) ;
    void SetReactive(const G4String& reactive1, const G4String& reactive2);
    void AddProduct(const G4String& molecule);

    G4int GetNbProducts() const
    {
        if(fProducts) return fProducts->size();
        return 0;
    }

    const G4Molecule* GetProduct(G4int i) const
    {
        if(fProducts) return (*fProducts)[i];
        return 0;
    }

protected :
    G4DNAMolecularReactionData();
    const G4Molecule* fReactive1;
    const G4Molecule* fReactive2;
    G4double fReactionRate;
    G4double fReducedReactionRadius;

    std::vector<const G4Molecule*>* fProducts;
};

struct compMoleculeP
{
    bool operator () (const G4Molecule* molecule1, const G4Molecule* molecule2) const
    {
        return *molecule1<*molecule2;
    }
};

/**
  * G4DNAMolecularReactionTable sorts out the G4DNAMolecularReactionData
  * for bimolecular reaction
  */

class G4DNAMolecularReactionTable : public G4ITReactionTable
{
protected:
    G4DNAMolecularReactionTable();
    static G4DNAMolecularReactionTable* fInstance;
//    static G4ThreadLocal G4DNAMolecularReactionTable* fInstance;

public :
    static G4DNAMolecularReactionTable* GetReactionTable();
    static void DeleteInstance();
    virtual ~G4DNAMolecularReactionTable();

    /**
    * Define a reaction :
    * First argument : reaction rate
    * Second argument : reactant 1
    * Third argument : reactant 2
    * Fourth argument : a std std::vector holding the molecular products
    * if this last argument is NULL then it will be interpreted as
    * a reaction giving no products
    */
    void SetReaction(G4double observedReactionRate,
                     const G4Molecule* reactive1, const G4Molecule* reactive2);

    void SetReaction(G4DNAMolecularReactionData*);

    const G4DNAMolecularReactionData* GetReactionData(const G4Molecule*, const G4Molecule*) const;

    //_________________________________________________________________
    /**
     * Given a molecule's type, it returns with which a reaction is allowed
     */
    const std::vector<const G4Molecule*>* CanReactWith(const G4Molecule* aMolecule) const ;
    const std::map<const G4Molecule*, const G4DNAMolecularReactionData*, compMoleculeP>* GetReativesNData(const G4Molecule* aMolecule) const ;
    const std::vector<const G4DNAMolecularReactionData*>* GetReactionData(const G4Molecule*) const ;

    //_________________________________________________________________
    void PrintTable(G4VDNAReactionModel* = 0);

protected :
    const G4MoleculeHandleManager* fMoleculeHandleManager;
    G4bool fVerbose;

    //_________________________________________________
    typedef std::map<const G4Molecule*,
                        std::map<const G4Molecule*,
                                 const G4DNAMolecularReactionData*,
                                 compMoleculeP>,
                    compMoleculeP > ReactionDataMap;
    typedef std::map<const G4Molecule*,std::vector<const G4Molecule*>,compMoleculeP> ReactivesMV ;
    typedef std::map<const G4Molecule*,std::vector<const G4DNAMolecularReactionData*>,compMoleculeP> ReactionDataMV ;

    ReactionDataMap fReactionData;
    ReactivesMV     fReactivesMV;
    ReactionDataMV  fReactionDataMV;
};
#endif /*G4MolecularReactionTable_HH*/