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25 //
26 //
27 // Created by ngoc hoang tran on 03/08/2023.
28 //
29
30 #include "G4ChemEquilibrium.hh"
31 #include "G4DNAMolecularReactionTable.hh"
32
33 G4ChemEquilibrium::G4ChemEquilibrium(const G4int& type, const G4double& time)
34 : fEquilibriumDuration(time), fRectionType(type)
35 {}
36
37 void G4ChemEquilibrium::Initialize()
38 {
39 MolType H2O =
40 G4MoleculeTable::Instance()->GetConfiguration("H2O");
41 MolType H3OpB =
42 G4MoleculeTable::Instance()->GetConfiguration("H3Op(B)");
43 MolType OHmB =
44 G4MoleculeTable::Instance()->GetConfiguration("OHm(B)");
45 const auto& reactionList = G4DNAMolecularReactionTable::Instance()->
46 GetVectorOfReactionData();
47 for(const auto& it : reactionList)
48 {
49 if(it->GetReactionType()==fRectionType)
50 {
51 if(it->GetReactant1() != H2O
52 && it->GetReactant1() != H3OpB
53 && it->GetReactant1() != OHmB)
54 {
55 fReactant1 = it->GetReactant1();
56 fReactantB1 = it->GetReactant2();
57 }else
58 {
59 fReactant1 = it->GetReactant2();
60 fReactantB1 = it->GetReactant1();
61 }
62 for(const auto& itt : *(it->GetProducts()))
63 {
64 if(itt != H3OpB
65 && itt != OHmB)
66 {
67 fReactant2 = itt;
68 }else
69 {
70 fReactantB2 = itt;
71 }
72 }
73 if(fVerbose > 1) {
74 G4cout << "Equilibrium processes(ID) " << fRectionType << " : " << fReactant1->GetName()
75 << " <=> " << fReactant2->GetName()
76 << " Time to Equilibrium : " << fEquilibriumDuration / CLHEP::us
77 << " Initial status : " << fAddEquilibrium << G4endl;
78 }
79 break ;
80 }
81 }
82 }
83
84 void G4ChemEquilibrium::PrintInfo() const
85 {
86 G4cout<<"Equilibrium reactions : "<<fReactant1->GetName()
87 <<" + "<<fReactantB1->GetName()
88 <<" <=> "<<fReactant2->GetName()
89 <<" + "<<fReactantB2->GetName()
90 <<" Status : "<<fAddEquilibrium
91 <<" from "<<G4BestUnit(fEquilibriumTime,"Time")<<" to "
92 <<G4BestUnit(fEquilibriumTime + fEquilibriumDuration,"Time")<<G4endl;
93 }
94
95
96 void G4ChemEquilibrium::SetEquilibrium(Reaction pReaction)
97 {
98 if(pReaction->GetReactionType() != fRectionType)
99 {
100 std::vector<MolType> molVector;
101 molVector.push_back(pReaction->GetReactant1());
102 molVector.push_back(pReaction->GetReactant2());
103 const G4int nbProducts = pReaction->GetNbProducts();
104 if (nbProducts) {
105 for (G4int j = 0; j < nbProducts; ++j) {
106 auto product = pReaction->GetProduct(j);
107 molVector.push_back(product);
108 }
109 }
110 for(const auto& it : molVector)
111 {
112 if(it == fReactant1 || it == fReactant2 )
113 {
114 fAddEquilibrium = true;
115 fEquilibriumTime = fGlobalTime;
116 if(fVerbose >1) {
117 G4cout << "Reaction type : " << pReaction->GetReactionType() << " : "
118 << pReaction->GetReactant1()->GetName() << " + "
119 << pReaction->GetReactant2()->GetName() << G4endl;
120 G4cout << "SetEquilibrium : on " << fRectionType << " fEquilibriumTime : "
121 << G4BestUnit(fEquilibriumTime, "Time")<<G4endl;
122 }
123 break;
124 }
125 }
126 }
127 }