G4DNAMolecularReactionTable.cc

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//
// $Id: G4DNAMolecularReactionTable.cc 65022 2012-11-12 16:43:12Z gcosmo $
//
// Author: Mathieu Karamitros (kara (AT) cenbg . in2p3 . fr) 
//
// WARNING : This class is released as a prototype.
// It might strongly evolve or even disapear in the next releases.
//
// History:
// -----------
// 10 Oct 2011 M.Karamitros created
//
// -------------------------------------------------------------------
 
#include <iomanip>
 
#include "G4DNAMolecularReactionTable.hh"
#include "G4PhysicalConstants.hh"
#include "G4SystemOfUnits.hh"
#include "G4UIcommand.hh"
#include "G4VDNAReactionModel.hh"
#include "G4MoleculeHandleManager.hh"
 
using namespace std;
 
G4DNAMolecularReactionTable* G4DNAMolecularReactionTable::fInstance(0);
 
G4DNAMolecularReactionData::G4DNAMolecularReactionData():
    fReactive1(),fReactive2(),
    fReactionRate(0.),fReducedReactionRadius(0.),
    fProducts(0)
{;}
 
G4DNAMolecularReactionData::G4DNAMolecularReactionData(G4double reactionRate,
                        const G4Molecule* reactive1,
                        const G4Molecule* reactive2):fProducts(0)
{
    fReactionRate = reactionRate;
    SetReactive1(reactive1);
    SetReactive2(reactive2);
 
    G4double sumDiffCoeff(0.);
 
    if(*reactive1 == *reactive2)
    {
        sumDiffCoeff = reactive1->GetDiffusionCoefficient();
        fReducedReactionRadius = fReactionRate/(4*pi* reactive1->GetDiffusionCoefficient() * Avogadro);
    }
    else
    {
        sumDiffCoeff = reactive1->GetDiffusionCoefficient() + reactive2->GetDiffusionCoefficient();
        fReducedReactionRadius = fReactionRate/(4*pi* sumDiffCoeff  * Avogadro);
    }
}
 
G4DNAMolecularReactionData::~G4DNAMolecularReactionData()
{
    if(fProducts)
    {
        fProducts->clear() ;
        delete fProducts;
        fProducts = 0;
    }
}
 
void G4DNAMolecularReactionData::SetReactive1(const G4Molecule* reactive)
{
    fReactive1 = G4MoleculeHandleManager::Instance()->GetMoleculeHandle(reactive);
}
void G4DNAMolecularReactionData::SetReactive2(const G4Molecule* reactive)
{
    fReactive2 = G4MoleculeHandleManager::Instance()->GetMoleculeHandle(reactive);
}
void G4DNAMolecularReactionData::SetReactive(const G4Molecule* reactive1,
                                          const G4Molecule* reactive2)
{
    fReactive1 = G4MoleculeHandleManager::Instance()->GetMoleculeHandle(reactive1);
    fReactive2 = G4MoleculeHandleManager::Instance()->GetMoleculeHandle(reactive2);
}
 
void G4DNAMolecularReactionData::AddProduct(const G4Molecule* molecule)
{
    if(!fProducts) fProducts = new std::vector<G4MoleculeHandle>();
    fProducts->push_back(G4MoleculeHandleManager::Instance()->GetMoleculeHandle(molecule));
}
//_____________________________________________________________________________________
G4DNAMolecularReactionTable* G4DNAMolecularReactionTable::GetReactionTable()
{
    if(!fInstance)
    {
        fInstance = new G4DNAMolecularReactionTable();
    }
    return fInstance;
}
 
void G4DNAMolecularReactionTable::DeleteInstance()
{
    // DEBUG
//        G4cout << "G4MolecularReactionTable::DeleteInstance" << G4endl;
    if(fInstance)
        delete fInstance;
    fInstance = 0;
}
//_____________________________________________________________________________________
G4DNAMolecularReactionTable::G4DNAMolecularReactionTable() : G4ITReactionTable(),
    fMoleculeHandleManager(G4MoleculeHandleManager::Instance())
{
//    G4cout << "G4DNAMolecularReactionTable::G4DNAMolecularReactionTable()" << G4endl;
    fVerbose = false;
    return;
}
//_____________________________________________________________________________________
G4DNAMolecularReactionTable::~G4DNAMolecularReactionTable()
{
    // DEBUG
//    G4cout << "G4MolecularReactionTable::~G4MolecularReactionTable" << G4endl;
    ReactionDataMap::iterator it1 = fReactionData.begin();
 
    std::map<const G4Molecule*,
             const G4DNAMolecularReactionData*,
             compMoleculeP>::iterator it2;
 
    for(;it1!=fReactionData.end();it1++)
    {
        for(it2 = it1->second.begin();it2 != it1->second.end();it2++)
        {
            const G4DNAMolecularReactionData* reactionData = it2->second;
            if(reactionData)
            {
                const G4Molecule* reactive1 = reactionData->GetReactive1();
                const G4Molecule* reactive2 = reactionData->GetReactive2();
 
                fReactionData[reactive1][reactive2] = 0;
                fReactionData[reactive2][reactive1] = 0;
 
                delete reactionData;
            }
        }
    }
 
    fReactionDataMV.clear();
    fReactionData.clear();
    fReactivesMV.clear();
}
//_____________________________________________________________________________________
void G4DNAMolecularReactionTable::SetReaction(G4DNAMolecularReactionData* reactionData)
{
    const G4Molecule* reactive1 = reactionData->GetReactive1() ;
    const G4Molecule* reactive2 = reactionData->GetReactive2() ;
 
    fReactionData[reactive1][reactive2] = reactionData;
    fReactivesMV[reactive1].push_back(reactive2);
    fReactionDataMV[reactive1].push_back(reactionData);
 
    if(reactive1 != reactive2)
    {
        fReactionData[reactive2][reactive1] = reactionData;
        fReactivesMV[reactive2].push_back(reactive1);
        fReactionDataMV[reactive2].push_back(reactionData);
    }
}
//_____________________________________________________________________________________
void G4DNAMolecularReactionTable::SetReaction(G4double reactionRate,
                                           const G4Molecule* reactive1,
                                           const G4Molecule* reactive2)
{
    G4DNAMolecularReactionData* reactionData = new G4DNAMolecularReactionData(reactionRate, reactive1, reactive2);
    SetReaction(reactionData);
}
//_____________________________________________________________________________________
void G4DNAMolecularReactionTable::PrintTable(G4VDNAReactionModel* pReactionModel)
{
    // Print Reactions and Interaction radius for jump step = 3ps
 
    if(pReactionModel)
    {
        if(!(pReactionModel->GetReactionTable()))
            pReactionModel -> SetReactionTable(this);
    }
 
    ReactivesMV::iterator itReactives;
 
    map<G4Molecule*,map<G4Molecule*, G4bool> > alreadyPrint;
 
    G4cout<<"Nombre particules intervenants dans les reactions = "<< fReactivesMV.size() <<G4endl;
 
    G4int nbPrintable = fReactivesMV.size()*fReactivesMV.size();
 
    G4String *outputReaction = new G4String[nbPrintable];
    G4String *outputReactionRate = new G4String[nbPrintable];
    G4String *outputRange = new G4String[nbPrintable];
    G4int n = 0;
 
    for(itReactives = fReactivesMV.begin() ; itReactives != fReactivesMV.end() ; itReactives++)
    {
        G4Molecule* moleculeA = (G4Molecule*) itReactives->first;
        const vector<const G4Molecule*>* reactivesVector = CanReactWith(moleculeA);
 
        if(pReactionModel)
            pReactionModel -> InitialiseToPrint(moleculeA);
 
        G4int nbReactants = fReactivesMV[itReactives->first].size();
 
        for(G4int iReact = 0 ; iReact < nbReactants ; iReact++)
        {
 
            G4Molecule* moleculeB = (G4Molecule*) (*reactivesVector)[iReact];
 
            const G4DNAMolecularReactionData* reactionData = fReactionData[moleculeA][moleculeB];
 
            //-----------------------------------------------------------
            // Name of the reaction
            if(!alreadyPrint[moleculeA][moleculeB])
            {
                outputReaction[n]=
                        moleculeA->GetName()
                        +" + " +
                        moleculeB->GetName();
 
                G4int nbProducts = reactionData->GetNbProducts();
 
                if(nbProducts)
                {
                    outputReaction[n] += " -> "+ reactionData->GetProduct(0)->GetName();
 
                    for(G4int j =  1 ; j < nbProducts ; j++)
                    {
                        outputReaction[n]+=" + "+reactionData->GetProduct(j)->GetName();
                    }
                }
                else
                {
                    outputReaction[n]+=" -> No product";
                }
 
                //-----------------------------------------------------------
                // Interaction Rate
                outputReactionRate[n] = G4UIcommand::ConvertToString(reactionData->GetReactionRate()/(1e-3*m3/(mole*s)));
 
                //-----------------------------------------------------------
                // Calculation of the Interaction Range
                G4double interactionRange = -1;
                if(pReactionModel)
                    interactionRange = pReactionModel->GetReactionRadius(iReact);
 
                if(interactionRange!=-1)
                {
                    outputRange[n] = G4UIcommand::ConvertToString(interactionRange/nanometer);
                }
                else
                {
                    outputRange[n] = "";
                }
 
                alreadyPrint[moleculeB][moleculeA] = TRUE;
                n++;
            }
        }
    }
    G4cout<<"Number of possible reactions: "<< n << G4endl;
 
    ////////////////////////////////////////////////////////////////////
    // Tableau dynamique en fonction du nombre de caractère maximal dans
    // chaque colonne
    ////////////////////////////////////////////////////////////////////
 
    G4int maxlengthOutputReaction = -1;
    G4int maxlengthOutputReactionRate = -1;
 
    for(G4int i = 0 ; i < n ; i++)
    {
        if(maxlengthOutputReaction < (G4int) outputReaction[i].length())
        {
            maxlengthOutputReaction = outputReaction[i].length();
        }
        if(maxlengthOutputReactionRate < (G4int)outputReactionRate[i].length())
        {
            maxlengthOutputReactionRate = outputReactionRate[i].length();
        }
    }
 
    maxlengthOutputReaction+=2;
    maxlengthOutputReactionRate+=2;
 
    if(maxlengthOutputReaction<10) maxlengthOutputReaction = 10;
    if(maxlengthOutputReactionRate<30) maxlengthOutputReactionRate = 30;
 
    G4String title[3];
 
    title[0] = "Reaction";
    title[1] = "Reaction Rate [dm3/(mol*s)]";
    title[2] = "Interaction Range for chosen reaction model";
 
    G4cout<< setfill(' ')
          << setw(maxlengthOutputReaction)     << left << title[0]
          << setw(maxlengthOutputReactionRate) << left << title[1]
          << setw(2)  << left << title[2]
          << G4endl;
 
    G4cout.fill('-');
    G4cout.width(maxlengthOutputReaction+2+maxlengthOutputReactionRate+2+(G4int)title[2].length());
    G4cout<<"-"<<G4endl;
    G4cout.fill(' ');
 
    for(G4int i = 0 ; i < n ; i ++)
    {
        G4cout<< setw(maxlengthOutputReaction)<< left  << outputReaction[i]
              << setw(maxlengthOutputReactionRate) << left << outputReactionRate[i]
              << setw(2)  << left <<outputRange[i]
              <<G4endl;
 
        G4cout.fill('-');
        G4cout.width(maxlengthOutputReaction+2+maxlengthOutputReactionRate+2+(G4int)title[2].length());
        G4cout<<"-"<<G4endl;
        G4cout.fill(' ');
    }
 
    delete [] outputReaction;
    delete [] outputReactionRate;
    delete [] outputRange;
}
//_____________________________________________________________________________________
// Get/Set methods
 
const G4DNAMolecularReactionData*
G4DNAMolecularReactionTable::GetReactionData(const G4Molecule* reactive1,
                                          const G4Molecule* reactive2) const
{
    if(fReactionData.empty())
    {
        G4String errMsg = "No reaction table was implemented";
        G4Exception("G4MolecularInteractionTable::CanInteractWith","",FatalErrorInArgument, errMsg);
        return 0;
    }
 
    ReactionDataMap::const_iterator it1 = fReactionData.find(reactive1);
 
    if(it1 == fReactionData.end())
    {
        G4cout<<"Nom : " << reactive1->GetName()<<G4endl;
        G4String errMsg = "No reaction table was implemented for this molecule Definition : "
                + reactive1 -> GetName();
        G4Exception("G4MolecularInteractionTable::CanReactWith","",FatalErrorInArgument, errMsg);
    }
 
    std::map<const G4Molecule*,
             const G4DNAMolecularReactionData*,
             compMoleculeP>::const_iterator it2 =  it1->second.find(reactive2);
 
    if(it2 == it1->second.end())
    {
        G4cout<<"Nom : " << reactive2->GetName()<<G4endl;
        G4String errMsg = "No reaction table was implemented for this molecule Definition : "
                + reactive2 -> GetName();
        G4Exception("G4MolecularInteractionTable::CanReactWith","",FatalErrorInArgument, errMsg);
    }
 
    return (it2->second);
}
 
const std::vector<const G4Molecule*>*
G4DNAMolecularReactionTable::CanReactWith(const G4Molecule * aMolecule) const
{
    if(fReactivesMV.empty())
    {
        G4String errMsg = "No reaction table was implemented";
        G4Exception("G4MolecularInteractionTable::CanReactWith","",FatalErrorInArgument, errMsg);
        return 0;
    }
 
    ReactivesMV::const_iterator itReactivesMap = fReactivesMV.find(aMolecule) ;
 
    if(itReactivesMap == fReactivesMV.end())
    {
        G4cout<<"Nom : " << aMolecule->GetName()<<G4endl;
        G4String errMsg = "No reaction table was implemented for this molecule Definition : "
                + aMolecule -> GetName();
        G4Exception("G4MolecularInteractionTable::CanReactWith","",FatalErrorInArgument, errMsg);
        return 0;
    }
    else
    {
        if(fVerbose)
        {
            G4cout<< " G4MolecularInteractionTable::CanReactWith :"<<G4endl;
            G4cout<<"You are checking reactants for : " << aMolecule->GetName()<<G4endl;
            G4cout<<" the number of reactants is : " << itReactivesMap->second.size()<<G4endl;
 
            std::vector<const G4Molecule*>::const_iterator itProductsVector =
                    itReactivesMap->second.begin();
 
            for( ; itProductsVector !=  itReactivesMap->second.end(); itProductsVector++)
            {
                G4cout<<(*itProductsVector)->GetName()<<G4endl;
            }
        }
        return &(itReactivesMap->second);
    }
    return 0;
}
 
//_____________________________________________________________________________________
const std::map<const G4Molecule*, const G4DNAMolecularReactionData*, compMoleculeP>*
G4DNAMolecularReactionTable::GetReativesNData(const G4Molecule* molecule) const
{
 
    if(fReactionData.empty())
    {
        G4String errMsg = "No reaction table was implemented";
        G4Exception("G4MolecularInteractionTable::CanInteractWith","",FatalErrorInArgument, errMsg);
        return 0;
    }
 
    ReactionDataMap::const_iterator itReactivesMap = fReactionData.find(molecule) ;
 
    if(itReactivesMap == fReactionData.end())
    {
        G4cout<<"Nom : " << molecule->GetName()<<G4endl;
        G4String errMsg = "No reaction table was implemented for this molecule Definition : "
                + molecule -> GetName();
        G4Exception("G4MolecularInteractionTable::CanReactWith","",FatalErrorInArgument, errMsg);
    }
    else
    {
        if(fVerbose)
        {
            G4cout<< " G4MolecularInteractionTable::CanReactWith :"<<G4endl;
            G4cout<<"You are checking reactants for : " << molecule->GetName()<<G4endl;
            G4cout<<" the number of reactants is : " << itReactivesMap->second.size()<<G4endl;
 
            std::map<const G4Molecule*,
                     const G4DNAMolecularReactionData*,
                     compMoleculeP>::const_iterator itProductsVector =
                    itReactivesMap->second.begin();
 
            for( ; itProductsVector !=  itReactivesMap->second.end(); itProductsVector++)
            {
                G4cout<<itProductsVector->first->GetName()<<G4endl;
            }
        }
        return &(itReactivesMap->second);
    }
 
    return 0;
}
 
const std::vector<const G4DNAMolecularReactionData*>*
G4DNAMolecularReactionTable::GetReactionData(const G4Molecule* molecule) const
{
    if(fReactionDataMV.empty())
    {
        G4String errMsg = "No reaction table was implemented";
        G4Exception("G4MolecularInteractionTable::CanInteractWith","",FatalErrorInArgument, errMsg);
        return 0 ;
    }
    ReactionDataMV::const_iterator it = fReactionDataMV.find(molecule) ;
 
    if(it == fReactionDataMV.end())
    {
        G4cout<<"Nom : " << molecule->GetName()<<G4endl;
        G4String errMsg = "No reaction table was implemented for this molecule Definition : "
                + molecule -> GetName();
        G4Exception("G4MolecularInteractionTable::GetReactionData","",FatalErrorInArgument, errMsg);
        return 0; // coverity
    }
 
    return &(it->second);
}