Import Geant4 11.1.0.beta source tree

2022-07-01 10:44:02 +02:00
parent b3bf75a2a1
commit c07cea1fe0
2172 changed files with 183300 additions and 123938 deletions
@@ -32,78 +32,148 @@
 #include "G4Exp.hh"
 #include "G4IRTUtils.hh"
 #include "G4SystemOfUnits.hh"
-#include "G4DNAReactionTypeManager.hh"
 #include "G4Electron_aq.hh"
+#include "Randomize.hh"
+#include "G4Molecule.hh"
+#include "G4ErrorFunction.hh"
+
 G4DiffusionControlledReactionModel::G4DiffusionControlledReactionModel()
-    : G4VDNAReactionModel()
-    , fpReactionData(nullptr)
-    , fReactionTypeManager(nullptr)
+  : G4VDNAReactionModel()
+{}
+
+G4DiffusionControlledReactionModel::~G4DiffusionControlledReactionModel() =
+  default;
+
+void G4DiffusionControlledReactionModel::Initialise(
+  const G4MolecularConfiguration* pMolecule, const G4Track&)
 {
+  fpReactionData = fpReactionTable->GetReactionData(pMolecule);
 }

-G4DiffusionControlledReactionModel::~G4DiffusionControlledReactionModel() = default;
-
-void G4DiffusionControlledReactionModel::Initialise(const G4MolecularConfiguration* pMolecule,
-                                                const G4Track&)
+void G4DiffusionControlledReactionModel::InitialiseToPrint(
+  const G4MolecularConfiguration* pMolecule)
 {
-    fpReactionData = fpReactionTable->GetReactionData(pMolecule);
+  fpReactionData = fpReactionTable->GetReactionData(pMolecule);
 }

-void G4DiffusionControlledReactionModel::InitialiseToPrint(const G4MolecularConfiguration* pMolecule)
+G4double G4DiffusionControlledReactionModel::GetReactionRadius(
+  const G4MolecularConfiguration* pMol1, const G4MolecularConfiguration* pMol2)
 {
-    fpReactionData = fpReactionTable->GetReactionData(pMolecule);
+  auto reactionData = fpReactionTable->GetReactionData(pMol1, pMol2);
+  if(reactionData == nullptr)
+  {
+    G4ExceptionDescription exceptionDescription;
+    exceptionDescription << "No reactionData"
+                         << " for : " << pMol1->GetName() << " and "
+                         << pMol2->GetName();
+    G4Exception("G4DiffusionControlledReactionModel"
+                "::GetReactionRadius()",
+                "G4DiffusionControlledReactionModel00", FatalException,
+                exceptionDescription);
+  }
+  return reactionData->GetEffectiveReactionRadius();
 }

-G4double G4DiffusionControlledReactionModel::GetReactionRadius(const G4MolecularConfiguration* pMol1,
-                                                               const G4MolecularConfiguration* pMol2)
+G4double G4DiffusionControlledReactionModel::GetReactionRadius(const G4int& i)
 {
-    auto reactionData = fpReactionTable->GetReactionData(pMol1, pMol2);
-    if(reactionData == nullptr)
+  auto pMol1 = (*fpReactionData)[i]->GetReactant1();
+  auto pMol2 = (*fpReactionData)[i]->GetReactant2();
+  return GetReactionRadius(pMol1, pMol2);
+}
+
+G4double G4DiffusionControlledReactionModel::GetTimeToEncounter(
+  const G4Track& trackA, const G4Track& trackB)
+{
+  auto pMolConfA = GetMolecule(trackA)->GetMolecularConfiguration();
+  auto pMolConfB = GetMolecule(trackB)->GetMolecularConfiguration();
+
+  G4double D =
+    pMolConfA->GetDiffusionCoefficient() + pMolConfB->GetDiffusionCoefficient();
+
+  if(D == 0)
+  {
+    G4ExceptionDescription exceptionDescription;
+    exceptionDescription << "The total diffusion coefficient for : "
+                         << pMolConfA->GetName() << " and "
+                         << pMolConfB->GetName() << " is null ";
+    G4Exception("G4DiffusionControlledReactionModel"
+                "::GetTimeToEncounter()",
+                "G4DiffusionControlledReactionModel03", FatalException,
+                exceptionDescription);
+  }
+
+  auto reactionData = G4DNAMolecularReactionTable::Instance()->GetReactionData(
+    pMolConfA, pMolConfB);
+  G4double kobs     = reactionData->GetObservedReactionRateConstant();
+  G4double distance = (trackA.GetPosition() - trackB.GetPosition()).mag();
+  G4double SmoluchowskiRadius = reactionData->GetEffectiveReactionRadius();
+
+  if(distance == 0 || distance < SmoluchowskiRadius)
+  {
+    G4ExceptionDescription exceptionDescription;
+    exceptionDescription << "distance = " << distance << " is uncorrected with "
+                         << " Reff = " << SmoluchowskiRadius
+                         << " for : " << pMolConfA->GetName() << " and "
+                         << pMolConfB->GetName();
+    G4Exception("G4DiffusionControlledReactionModel"
+                "::GetTimeToEncounter()",
+                "G4DiffusionControlledReactionModel02", FatalException,
+                exceptionDescription);
+  }
+  else
+  {
+    G4double Winf  = SmoluchowskiRadius / distance;
+    G4double U     = G4UniformRand();
+    G4double X     = 0;
+    G4double irt_1 = -1.0 * ps;
+    if(Winf > 0 && U < Winf)
    {
-        G4ExceptionDescription exceptionDescription;
-        exceptionDescription << "No reactionData"
-                             <<" for : "<<pMol1->GetName()
-                             <<" and "<<pMol2->GetName();
-        G4Exception("G4DiffusionControlledReactionModel"
-                    "::GetReactionRadius()", "G4DiffusionControlledReactionModel00",
-                    FatalException, exceptionDescription);
+      G4double erfcIn = G4ErrorFunction::erfcInv(U / Winf);
+      if(erfcIn != 0)
+      {
+        G4double d =
+          (distance - SmoluchowskiRadius) / erfcIn;
+        irt_1 = (1.0 / (4 * D)) * d * d;
+      }
    }
-    G4double kobs = reactionData->GetObservedReactionRateConstant();
-    G4double D;
-    if(pMol1 == pMol2)
-    {    
-        D = (pMol1->GetDiffusionCoefficient());
+
+    if(reactionData->GetReactionType() == 0)  // Totally diffused contr
+    {
+      return irt_1;
+    }
+
+    if(irt_1 < 0)
+    {
+      return irt_1;
    }
    else
    {
-        D = (pMol1->GetDiffusionCoefficient() +
-             pMol2->GetDiffusionCoefficient());//
+      G4double kdif = 4 * CLHEP::pi * D * SmoluchowskiRadius * Avogadro;
+
+      if(pMolConfA == pMolConfB)
+      {
+        kdif /= 2;
+      }
+      G4double kact   = G4IRTUtils::GetKact(kobs, kdif);
+      G4double sumOfk = kact + kdif;
+      if(sumOfk != 0)
+      {
+        G4double rateFactor = kact / sumOfk;
+        if(G4UniformRand() > rateFactor)
+        {
+          return -1.0 * ps;
+        }
+        G4double Y = std::abs(G4RandGauss::shoot(0.0, std::sqrt(2)));
+
+        if(Y > 0)
+        {
+          X = -(G4Log(G4UniformRand())) / Y;
+        }
+        G4double f     = X * SmoluchowskiRadius * kdif / sumOfk;
+        G4double irt_2 = (f * f) / D;
+        return irt_1 + irt_2;
+      }
    }
-    
-    if ( D == 0 )
-    {
-        G4ExceptionDescription exceptionDescription;
-        exceptionDescription << "D = "<< D
-        << " is uncorrected"
-        <<" for : "<<pMol1->GetName()
-        <<" and "<<pMol2->GetName();
-        G4Exception("G4DiffusionControlledReactionModel"
-                    "::GetReactionRadius()", "G4DiffusionControlledReactionModel01",
-                    FatalException, exceptionDescription);
-    }
-
-    G4double Reff = kobs / ( 4 * CLHEP::pi * D * Avogadro );
-    return Reff;
-}
-
-G4double G4DiffusionControlledReactionModel::GetReactionRadius(G4int i)
-{
-    auto pMol1 = (*fpReactionData)[i]->GetReactant1();
-    auto pMol2 = (*fpReactionData)[i]->GetReactant2();
-    return GetReactionRadius(pMol1,pMol2);
-}
-
-void G4DiffusionControlledReactionModel::SetReactionTypeManager(G4VReactionTypeManager* typeManager)
-{
-    fReactionTypeManager = ((G4DNAReactionTypeManager*)typeManager);
+  }
+  return -1.0 * ps;
 }