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25 // 25 //
>> 26 // $Id: G4DNASmoluchowskiReactionModel.cc 85244 2014-10-27 08:24:13Z gcosmo $
26 // 27 //
27 #include "G4DNASmoluchowskiReactionModel.hh" 28 #include "G4DNASmoluchowskiReactionModel.hh"
28 #include "Randomize.hh" 29 #include "Randomize.hh"
29 #include "G4Track.hh" 30 #include "G4Track.hh"
30 #include "G4DNAMolecularReactionTable.hh" 31 #include "G4DNAMolecularReactionTable.hh"
31 #include "G4UnitsTable.hh" 32 #include "G4UnitsTable.hh"
32 #include "G4Molecule.hh" <<
33 #include "G4Exp.hh" <<
34 33
35 G4DNASmoluchowskiReactionModel::G4DNASmoluchow << 34 G4DNASmoluchowskiReactionModel::G4DNASmoluchowskiReactionModel() :
>> 35 G4VDNAReactionModel()
>> 36 {
>> 37 fReactionData = 0;
>> 38 }
>> 39
>> 40 G4DNASmoluchowskiReactionModel::G4DNASmoluchowskiReactionModel(const G4DNASmoluchowskiReactionModel& __right) :
>> 41 G4VDNAReactionModel(__right)
>> 42 {
>> 43 fReactionData = 0;
>> 44 }
36 45
37 G4DNASmoluchowskiReactionModel::~G4DNASmolucho << 46 G4DNASmoluchowskiReactionModel& G4DNASmoluchowskiReactionModel::operator=(const G4DNASmoluchowskiReactionModel& right)
>> 47 {
>> 48 if (this == &right) return *this;
>> 49 fReactionData = 0;
>> 50 return *this;
>> 51 }
>> 52
>> 53 G4DNASmoluchowskiReactionModel::~G4DNASmoluchowskiReactionModel()
>> 54 {
>> 55 fReactionData = 0;
>> 56 }
38 57
39 void G4DNASmoluchowskiReactionModel::Initialis << 58 void G4DNASmoluchowskiReactionModel::Initialise(const G4Molecule* __molecule,
40 59 const G4Track&)
41 { 60 {
42 fpReactionData = fpReactionTable->GetReact << 61 fReactionData = fReactionTable->GetReactionData(__molecule);
43 } 62 }
44 63
45 void G4DNASmoluchowskiReactionModel::Initialis << 64 void G4DNASmoluchowskiReactionModel::InitialiseToPrint(const G4Molecule* __molecule)
46 { 65 {
47 fpReactionData = fpReactionTable->GetReact << 66 fReactionData = fReactionTable->GetReactionData(__molecule);
48 } 67 }
49 68
50 G4double G4DNASmoluchowskiReactionModel::GetRe << 69 G4double G4DNASmoluchowskiReactionModel::GetReactionRadius(const G4Molecule* mol1,
51 << 70 const G4Molecule* mol2)
52 { 71 {
53 G4double __output = fpReactionTable->GetRe << 72 G4double __output = fReactionTable->GetReactionData(mol1, mol2)
54 return __output; << 73 ->GetReducedReactionRadius();
>> 74 return __output;
55 } 75 }
56 76
57 G4double G4DNASmoluchowskiReactionModel::GetRe << 77 G4double G4DNASmoluchowskiReactionModel::GetReactionRadius(const G4int __i)
58 { 78 {
59 G4double __output = (*fpReactionData)[__i] << 79 G4double __output = (*fReactionData)[__i]->GetReducedReactionRadius();
60 return __output; << 80 return __output;
61 } 81 }
62 82
63 G4bool G4DNASmoluchowskiReactionModel::FindRea 83 G4bool G4DNASmoluchowskiReactionModel::FindReaction(const G4Track& __trackA,
64 84 const G4Track& __trackB,
65 << 85 const G4double __R,
66 << 86 G4double& __r,
67 87 const G4bool __alongStepReaction)
68 { 88 {
69 const G4double R2 = __reactionRadius * __r << 89 G4double __postStepSeparation = 0;
70 G4double postStepSeparation = 0.; << 90 bool __do_break = false;
71 bool do_break = false; << 91 G4double __R2 = __R * __R;
72 int k = 0; << 92 int k = 0;
>> 93
>> 94 for (; k < 3; k++)
>> 95 {
>> 96 __postStepSeparation += std::pow(
>> 97 __trackA.GetPosition()[k] - __trackB.GetPosition()[k], 2);
73 98
74 for (; k < 3; ++k) << 99 if (__postStepSeparation > __R2)
75 { 100 {
76 postStepSeparation += std::pow( << 101 __do_break = true;
77 __trackA.GetPosition()[k] - __trac << 102 break;
78 <<
79 if (postStepSeparation > R2) <<
80 { <<
81 do_break = true; <<
82 break; <<
83 } <<
84 } 103 }
>> 104 }
>> 105
>> 106 if (__do_break == false)
>> 107 {
>> 108 // The loop was not break
>> 109 // => __r^2 < __R^2
>> 110 __r = std::sqrt(__postStepSeparation);
>> 111 return true;
>> 112 }
>> 113 else if (__alongStepReaction == true)
>> 114 {
>> 115 //G4cout << "alongStepReaction==true" << G4endl;
>> 116 //Along step cheack and
>> 117 // the loop has break
85 118
86 if (!do_break) << 119 // Continue loop
>> 120 for (; k < 3; k++)
87 { 121 {
88 // The loop was not break << 122 __postStepSeparation += std::pow(
89 // => r^2 < R^2 << 123 __trackA.GetPosition()[k] - __trackB.GetPosition()[k], 2);
90 __separationDistance = std::sqrt(postS <<
91 return true; <<
92 } 124 }
93 if (__alongStepReaction) << 125 // Use Green approach : the Brownian bridge
94 { << 126 __r = (__postStepSeparation = std::sqrt(__postStepSeparation));
95 //Along step check and the loop has br << 127
>> 128 G4Molecule* __moleculeA = GetMolecule(__trackA);
>> 129 G4Molecule* __moleculeB = GetMolecule(__trackB);
>> 130
>> 131 G4double __D = __moleculeA->GetDiffusionCoefficient()
>> 132 + __moleculeB->GetDiffusionCoefficient();
96 133
97 // Continue loop << 134 G4ThreeVector __preStepPositionA = __trackA.GetStep()->GetPreStepPoint()
98 for (; k < 3; ++k) << 135 ->GetPosition();
99 { << 136 G4ThreeVector __preStepPositionB = __trackB.GetStep()->GetPreStepPoint()
100 postStepSeparation += std::pow( << 137 ->GetPosition();
101 __trackA.GetPosition()[k] - __ << 138
102 } << 139 if (__preStepPositionA == __trackA.GetPosition())
103 // Use Green approach : the Brownian b << 140 {
104 __separationDistance = (postStepSepara << 141 G4ExceptionDescription exceptionDescription;
105 << 142 exceptionDescription << "The molecule : " << __moleculeA->GetName();
106 auto pMoleculeA = GetMolecule(__trackA << 143 exceptionDescription << " with track ID :" << __trackA.GetTrackID();
107 auto pMoleculeB = GetMolecule(__trackB << 144 exceptionDescription << " did not move since the previous step." << G4endl;
108 << 145 exceptionDescription << "Current position : "
109 G4double D = pMoleculeA->GetDiffusionC << 146 << G4BestUnit(__trackA.GetPosition(), "Length")
110 + pMoleculeB->GetDiffusio << 147 << G4endl;
111 << 148 exceptionDescription << "Previous position : "
112 const auto& preStepPositionA = __track << 149 << G4BestUnit(__preStepPositionA, "Length") << G4endl;
113 const auto& preStepPositionB = __track << 150 G4Exception("G4DNASmoluchowskiReactionModel::FindReaction",
114 << 151 "G4DNASmoluchowskiReactionModel", FatalErrorInArgument,
115 G4double preStepSeparation = (preStepP << 152 exceptionDescription);
116 <<
117 //=================================== <<
118 // Brownian bridge <<
119 G4double __probabiltyOfEncounter = G4E <<
120 <<
121 <<
122 ); <<
123 G4double __selectedPOE = G4UniformRand <<
124 <<
125 if (__selectedPOE <= __probabiltyOfEnc <<
126 { <<
127 return true; <<
128 } <<
129 //=================================== <<
130 } 153 }
131 154
132 return false; << 155 G4double __preStepSeparation =
>> 156 (__preStepPositionA - __preStepPositionB).mag();
>> 157
>> 158 G4double __probabiltyOfEncounter = std::exp(
>> 159 -(__preStepSeparation - __R) * (__postStepSeparation - __R) / (__D
>> 160 * (__trackB.GetStep()->GetDeltaTime())));
>> 161 G4double __selectedPOE = G4UniformRand();
>> 162
>> 163 if (__selectedPOE <= __probabiltyOfEncounter) return true;
>> 164 }
>> 165
>> 166 return false;
133 } 167 }
134 168