Files
geant4/source/processes/electromagnetic/dna/models/src/G4DNAELSEPAElasticModel.cc
T
2024-06-28 13:08:51 +02:00

728 lines
22 KiB
C++

//
// ********************************************************************
// * License and Disclaimer *
// * *
// * The Geant4 software is copyright of the Copyright Holders of *
// * the Geant4 Collaboration. It is provided under the terms and *
// * conditions of the Geant4 Software License, included in the file *
// * LICENSE and available at http://cern.ch/geant4/license . These *
// * include a list of copyright holders. *
// * *
// * Neither the authors of this software system, nor their employing *
// * institutes,nor the agencies providing financial support for this *
// * work make any representation or warranty, express or implied, *
// * regarding this software system or assume any liability for its *
// * use. Please see the license in the file LICENSE and URL above *
// * for the full disclaimer and the limitation of liability. *
// * *
// * This code implementation is the result of the scientific and *
// * technical work of the GEANT4 collaboration. *
// * By using, copying, modifying or distributing the software (or *
// * any work based on the software) you agree to acknowledge its *
// * use in resulting scientific publications, and indicate your *
// * acceptance of all terms of the Geant4 Software license. *
// ********************************************************************
//
// Created on 2016/01/18
//
// Authors: D. Sakata, W.G. Shin, S. Incerti
//
// Based on a recent release of the ELSEPA code
// developed and provided kindly by F. Salvat et al.
// See
// Computer Physics Communications, 165(2), 157-190. (2005)
// http://dx.doi.org/10.1016/j.cpc.2004.09.006
//
#include "G4DNAELSEPAElasticModel.hh"
#include "G4PhysicalConstants.hh"
#include "G4SystemOfUnits.hh"
#include "G4DNAMolecularMaterial.hh"
#include "G4EmParameters.hh"
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
using namespace std;
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4DNAELSEPAElasticModel::G4DNAELSEPAElasticModel(const G4ParticleDefinition*,
const G4String& nam) :
G4VEmModel(nam)
{
verboseLevel = 0;
G4ProductionCutsTable* theCoupleTable =
G4ProductionCutsTable::GetProductionCutsTable();
auto numOfCouples = (G4int)theCoupleTable->GetTableSize();
fpBaseWater = G4Material::GetMaterial("G4_WATER");
for(G4int i=0; i<numOfCouples; ++i)
{
const G4MaterialCutsCouple* couple =
theCoupleTable->GetMaterialCutsCouple(i);
const G4Material* material = couple->GetMaterial()->GetBaseMaterial();
if(!material) material = couple->GetMaterial();
auto nelm = (G4int)material->GetNumberOfElements();
if(nelm==1)
{// Protection: only for single element
G4int Z = 79;
const G4ElementVector* theElementVector = material->GetElementVector();
Z = G4lrint((*theElementVector)[0]->GetZ());
// Protection: only for GOLD
if (Z==79){
fkillBelowEnergy_Au = 10. * eV; // Kills e- tracking
flowEnergyLimit = 0 * eV; // Must stay at zero for killing
fhighEnergyLimit = 1 * GeV; // Default
SetLowEnergyLimit (flowEnergyLimit);
SetHighEnergyLimit(fhighEnergyLimit);
}else{
//continue;
}
}else{// Protection: H2O only is available
if(material==fpBaseWater){
flowEnergyLimit = 10. * eV;
fhighEnergyLimit = 1 * MeV;
SetLowEnergyLimit (flowEnergyLimit);
SetHighEnergyLimit(fhighEnergyLimit);
}else{
//continue;
}
}
if (verboseLevel > 0)
{
G4cout << "ELSEPA Elastic model is constructed for "
<< material->GetName() << G4endl
<< "Energy range: "
<< flowEnergyLimit / eV << " eV - "
<< fhighEnergyLimit / MeV << " MeV"
<< G4endl;
}
}
fParticleChangeForGamma = nullptr;
fpMolDensity = nullptr;
fpData_Au=nullptr;
fpData_H2O=nullptr;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4DNAELSEPAElasticModel::~G4DNAELSEPAElasticModel()
{
delete fpData_Au;
delete fpData_H2O;
eEdummyVec_Au.clear();
eEdummyVec_H2O.clear();
eCum_Au.clear();
eCum_H2O.clear();
fAngleData_Au.clear();
fAngleData_H2O.clear();
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
void G4DNAELSEPAElasticModel::Initialise(const G4ParticleDefinition* particle,
const G4DataVector& )
{
if (verboseLevel > 3)
G4cout << "Calling G4DNAELSEPAElasticModel::Initialise()" << G4endl;
if (isInitialised) {return;}
if(particle->GetParticleName() != "e-")
{
G4Exception("G4DNAELSEPAElasticModel::Initialise","em0001",
FatalException,"Model not applicable to particle type.");
return;
}
G4ProductionCutsTable* theCoupleTable =
G4ProductionCutsTable::GetProductionCutsTable();
auto numOfCouples = (G4int)theCoupleTable->GetTableSize();
// UNIT OF TCS
G4double scaleFactor = 1.*cm*cm;
fpData_Au=nullptr;
fpData_H2O=nullptr;
fpBaseWater = G4Material::GetMaterial("G4_WATER");
for(G4int i=0; i<numOfCouples; ++i)
{
const G4MaterialCutsCouple* couple =
theCoupleTable->GetMaterialCutsCouple(i);
const G4Material* material = couple->GetMaterial()->GetBaseMaterial();
if(!material) material = couple->GetMaterial();
auto nelm = (G4int)material->GetNumberOfElements();
if (nelm==1){// Protection: only for single element
const G4ElementVector* theElementVector = material->GetElementVector();
G4int Z = G4lrint((*theElementVector)[0]->GetZ());
if (Z!=79)// Protection: only for GOLD
{
continue;
}
if (Z>0)
{
G4String fileZElectron("dna/sigma_elastic_e_elsepa_Z");
std::ostringstream oss;
oss.str("");
oss.clear(stringstream::goodbit);
oss << Z;
fileZElectron += oss.str()+"_muffintin";
fpData_Au = new G4DNACrossSectionDataSet(new G4LogLogInterpolation,
eV,
scaleFactor );
fpData_Au->LoadData(fileZElectron);
std::ostringstream eFullFileNameZ;
const char *path = G4EmParameters::Instance()->GetDirLEDATA();
if (path == nullptr)
{
G4Exception("G4DNAELSEPAElasticModel::Initialise","em0002",
FatalException,"G4LEDATA environment variable not set.");
return;
}
eFullFileNameZ.str("");
eFullFileNameZ.clear(stringstream::goodbit);
eFullFileNameZ
<< path
<< "/dna/sigmadiff_cumulated_elastic_e_elsepa_Z"
<< Z << "_muffintin.dat";
std::ifstream eDiffCrossSectionZ(eFullFileNameZ.str().c_str());
if (!eDiffCrossSectionZ)
{
G4Exception("G4DNAELSEPAElasticModel::Initialise","em0003",
FatalException,"Missing data file for cumulated DCS");
return;
}
eEdummyVec_Au.clear();
eCum_Au.clear();
fAngleData_Au.clear();
eEdummyVec_Au.push_back(0.);
do
{
G4double eDummy;
G4double cumDummy;
eDiffCrossSectionZ>>eDummy>>cumDummy;
if (eDummy != eEdummyVec_Au.back())
{
eEdummyVec_Au.push_back(eDummy);
eCum_Au[eDummy].push_back(0.);
}
eDiffCrossSectionZ>>fAngleData_Au[eDummy][cumDummy];
if (cumDummy != eCum_Au[eDummy].back())
{
eCum_Au[eDummy].push_back(cumDummy);
}
}while(!eDiffCrossSectionZ.eof());
}
}else{// Protection: H2O only is available
if(material == fpBaseWater && !fpData_H2O){
if (LowEnergyLimit() < 10*eV)
{
G4cout<<"G4DNAELSEPAElasticModel: low energy limit increased from "
<< LowEnergyLimit()/eV << " eV to " << 10 << " eV"
<< G4endl;
SetLowEnergyLimit(10.*eV);
}
if (HighEnergyLimit() > 1.*MeV)
{
G4cout<<"G4DNAELSEPAElasticModel: high energy limit decreased from "
<< HighEnergyLimit()/MeV << " MeV to " << 1. << " MeV"
<< G4endl;
SetHighEnergyLimit(1.*MeV);
}
G4String fileZElectron("dna/sigma_elastic_e_elsepa_muffin");
fpData_H2O = new G4DNACrossSectionDataSet(new G4LogLogInterpolation,
eV,
scaleFactor );
fpData_H2O->LoadData(fileZElectron);
std::ostringstream eFullFileNameZ;
const char *path = G4EmParameters::Instance()->GetDirLEDATA();
if (path == nullptr)
{
G4Exception("G4DNAELSEPAElasticModel::Initialise","em0004",
FatalException,"G4LEDATA environment variable not set.");
return;
}
eFullFileNameZ.str("");
eFullFileNameZ.clear(stringstream::goodbit);
eFullFileNameZ
<< path
<< "/dna/sigmadiff_cumulated_elastic_e_elsepa_muffin.dat";
std::ifstream eDiffCrossSectionZ(eFullFileNameZ.str().c_str());
if (!eDiffCrossSectionZ)
G4Exception("G4DNAELSEPAElasticModel::Initialise","em0005",
FatalException,
"Missing data file for cumulated DCS");
eEdummyVec_H2O.clear();
eCum_H2O.clear();
fAngleData_H2O.clear();
eEdummyVec_H2O.push_back(0.);
do
{
G4double eDummy;
G4double cumDummy;
eDiffCrossSectionZ>>eDummy>>cumDummy;
if (eDummy != eEdummyVec_H2O.back())
{
eEdummyVec_H2O.push_back(eDummy);
eCum_H2O[eDummy].push_back(0.);
}
eDiffCrossSectionZ>>fAngleData_H2O[eDummy][cumDummy];
if (cumDummy != eCum_H2O[eDummy].back()){
eCum_H2O[eDummy].push_back(cumDummy);
}
}while(!eDiffCrossSectionZ.eof());
}
}
if (verboseLevel > 2)
G4cout << "Loaded cross section files of ELSEPA Elastic model for"
<< material->GetName() << G4endl;
if( verboseLevel>0 )
{
G4cout << "ELSEPA elastic model is initialized " << G4endl
<< "Energy range: "
<< LowEnergyLimit() / eV << " eV - "
<< HighEnergyLimit()/ MeV << " MeV"
<< G4endl;
}
} // Loop on couples
fParticleChangeForGamma = GetParticleChangeForGamma();
fpMolDensity =
G4DNAMolecularMaterial::Instance()->
GetNumMolPerVolTableFor(G4Material::GetMaterial("G4_WATER"));
isInitialised = true;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4double G4DNAELSEPAElasticModel::CrossSectionPerVolume
(const G4Material* material,
const G4ParticleDefinition* particle,
G4double ekin,
G4double,
G4double)
{
if (verboseLevel > 3)
{
G4cout <<
"Calling CrossSectionPerVolume() of G4DNAELSEPAElasticModel"
<< G4endl;
}
G4double atomicNDensity=0.0;
G4double sigma=0;
std::size_t nelm = material->GetNumberOfElements();
if (nelm==1) // Protection: only for single element
{
// Protection: only for GOLD
if (material->GetZ()!=79) return 0.0;
const G4ElementVector* theElementVector = material->GetElementVector();
G4int Z = G4lrint((*theElementVector)[0]->GetZ());
const G4String& particleName = particle->GetParticleName();
atomicNDensity = material->GetAtomicNumDensityVector()[0];
if(atomicNDensity!= 0.0)
{
if (ekin < fhighEnergyLimit)
{
if (ekin < fkillBelowEnergy_Au) return DBL_MAX;
if (ekin < 10*eV) sigma = fpData_Au->FindValue(10*eV);
else sigma = fpData_Au->FindValue(ekin);
}
}
if (verboseLevel > 2)
{
G4cout << "__________________________________" << G4endl;
G4cout << "=== G4DNAELSEPAElasticModel - XS INFO START" << G4endl;
G4cout << "=== Material is made of one element with Z =" << Z << G4endl;
G4cout << "=== Kinetic energy(eV)=" << ekin/eV << " particle : "
<< particleName << G4endl;
G4cout << "=== Cross section per atom for Z="<<Z<<" is (cm^2)"
<< sigma/cm/cm << G4endl;
G4cout << "=== Cross section per atom for Z="<<Z<<" is (cm^-1)="
<< sigma*atomicNDensity/(1./cm) << G4endl;
G4cout << "=== G4DNAELSEPAElasticModel - XS INFO END" << G4endl;
}
}
else
{
atomicNDensity = (*fpMolDensity)[material->GetIndex()];
if(atomicNDensity!= 0.0)
{
if (ekin < HighEnergyLimit() && ekin >= LowEnergyLimit())
{
sigma = fpData_H2O->FindValue(ekin);
}
}
if (verboseLevel > 2)
{
G4cout << "__________________________________" << G4endl;
G4cout << "=== G4DNAELSEPAElasticModel - XS INFO START" << G4endl;
G4cout << "=== Kinetic energy(eV)=" << ekin/eV
<< " particle : " << particle->GetParticleName() << G4endl;
G4cout << "=== Cross section per water molecule (cm^2)="
<< sigma/cm/cm << G4endl;
G4cout << "=== Cross section per water molecule (cm^-1)="
<< sigma*atomicNDensity/(1./cm) << G4endl;
G4cout << "=== G4DNAELSEPAElasticModel - XS INFO END" << G4endl;
}
}
return sigma*atomicNDensity;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
void G4DNAELSEPAElasticModel::SampleSecondaries(
std::vector<G4DynamicParticle*>*,
const G4MaterialCutsCouple* couple,
const G4DynamicParticle* aDynamicElectron,
G4double,
G4double)
{
if (verboseLevel > 3){
G4cout <<
"Calling SampleSecondaries() of G4DNAELSEPAElasticModel"
<< G4endl;
}
G4double electronEnergy0 = aDynamicElectron->GetKineticEnergy();
const G4Material* material = couple->GetMaterial()->GetBaseMaterial();
if(!material) material = couple->GetMaterial();
std::size_t nelm = material->GetNumberOfElements();
if (nelm==1) // Protection: only for single element
{
const G4ElementVector* theElementVector = material->GetElementVector();
G4int Z = G4lrint((*theElementVector)[0]->GetZ());
if (Z!=79) return;
if (electronEnergy0 < fkillBelowEnergy_Au)
{
fParticleChangeForGamma->SetProposedKineticEnergy(0.);
fParticleChangeForGamma->ProposeMomentumDirection(G4ThreeVector(0,0,0));
fParticleChangeForGamma->ProposeTrackStatus(fStopAndKill);
fParticleChangeForGamma->ProposeLocalEnergyDeposit(electronEnergy0);
return;
}
if(electronEnergy0>= fkillBelowEnergy_Au && electronEnergy0 < fhighEnergyLimit)
{
G4double cosTheta = 0;
if (electronEnergy0>=10*eV)
{
cosTheta = RandomizeCosTheta(Z,electronEnergy0);
}
else
{
cosTheta = RandomizeCosTheta(Z,10*eV);
}
G4double phi = 2. * CLHEP::pi * G4UniformRand();
G4ThreeVector zVers = aDynamicElectron->GetMomentumDirection();
G4ThreeVector xVers = zVers.orthogonal();
G4ThreeVector yVers = zVers.cross(xVers);
G4double xDir = std::sqrt(1. - cosTheta*cosTheta);
G4double yDir = xDir;
xDir *= std::cos(phi);
yDir *= std::sin(phi);
G4ThreeVector zPrimeVers((xDir*xVers + yDir*yVers + cosTheta*zVers));
fParticleChangeForGamma->ProposeMomentumDirection(zPrimeVers.unit());
fParticleChangeForGamma->SetProposedKineticEnergy(electronEnergy0);
}
}
else
{
if(material == fpBaseWater)
{
//The data for water is stored as Z=0
G4double cosTheta = RandomizeCosTheta(0,electronEnergy0);
G4double phi = 2. * pi * G4UniformRand();
G4ThreeVector zVers = aDynamicElectron->GetMomentumDirection();
G4ThreeVector xVers = zVers.orthogonal();
G4ThreeVector yVers = zVers.cross(xVers);
G4double xDir = std::sqrt(1. - cosTheta*cosTheta);
G4double yDir = xDir;
xDir *= std::cos(phi);
yDir *= std::sin(phi);
G4ThreeVector zPrimeVers((xDir*xVers + yDir*yVers + cosTheta*zVers));
fParticleChangeForGamma->ProposeMomentumDirection(zPrimeVers.unit());
fParticleChangeForGamma->SetProposedKineticEnergy(electronEnergy0);
}
}
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4double G4DNAELSEPAElasticModel::Theta(G4int Z,
G4ParticleDefinition * particleDefinition,
G4double k,
G4double integrDiff)
{
G4double theta = 0.;
G4double valueE1 = 0.;
G4double valueE2 = 0.;
G4double valuecum21 = 0.;
G4double valuecum22 = 0.;
G4double valuecum12 = 0.;
G4double valuecum11 = 0.;
G4double a11 = 0.;
G4double a12 = 0.;
G4double a21 = 0.;
G4double a22 = 0.;
if (particleDefinition == G4Electron::ElectronDefinition())
{
std::vector<G4double>::iterator e2;
if(Z==0){
e2 = std::upper_bound(eEdummyVec_H2O.begin(),
eEdummyVec_H2O.end(), k);
}else if (Z==79){
e2 = std::upper_bound(eEdummyVec_Au.begin(),
eEdummyVec_Au.end(), k);
}
auto e1 = e2 - 1;
std::vector<G4double>::iterator cum12;
if(Z==0){
cum12 = std::upper_bound(eCum_H2O[(*e1)].begin(),
eCum_H2O[(*e1)].end(),integrDiff);
}else if (Z==79){
cum12 = std::upper_bound(eCum_Au[(*e1)].begin(),
eCum_Au[(*e1)].end(),integrDiff);
}
auto cum11 = cum12 - 1;
//std::vector<G4double>::iterator cum22
// = std::upper_bound(eCumZ[Z][(*e2)].begin(),
// eCumZ[Z][(*e2)].end(),integrDiff);
std::vector<G4double>::iterator cum22;
if(Z==0){
cum22 = std::upper_bound(eCum_H2O[(*e2)].begin(),
eCum_H2O[(*e2)].end(),integrDiff);
}else if(Z==79){
cum22 = std::upper_bound(eCum_Au[(*e2)].begin(),
eCum_Au[(*e2)].end(),integrDiff);
}
auto cum21 = cum22 - 1;
valueE1 = *e1;
valueE2 = *e2;
valuecum11 = *cum11;
valuecum12 = *cum12;
valuecum21 = *cum21;
valuecum22 = *cum22;
if(Z==0){
a11 = fAngleData_H2O[valueE1][valuecum11];
a12 = fAngleData_H2O[valueE1][valuecum12];
a21 = fAngleData_H2O[valueE2][valuecum21];
a22 = fAngleData_H2O[valueE2][valuecum22];
}else if (Z==79){
a11 = fAngleData_Au[valueE1][valuecum11];
a12 = fAngleData_Au[valueE1][valuecum12];
a21 = fAngleData_Au[valueE2][valuecum21];
a22 = fAngleData_Au[valueE2][valuecum22];
}
}
if (a11 == 0 && a12 == 0 && a21 == 0 && a22 == 0) return (0.);
theta = QuadInterpolator(valuecum11, valuecum12, valuecum21, valuecum22,
a11, a12,a21, a22, valueE1, valueE2, k, integrDiff);
return theta;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
//
G4double G4DNAELSEPAElasticModel::LogLinInterpolate(G4double e1,
G4double e2,
G4double e,
G4double xs1,
G4double xs2)
{
G4double value=0.;
if(e1!=0){
G4double a = std::log10(e) - std::log10(e1);
G4double b = std::log10(e2) - std::log10(e);
value = xs1 + a/(a+b)*(xs2-xs1);
}
else{
G4double d1 = xs1;
G4double d2 = xs2;
value = (d1 + (d2 - d1) * (e - e1) / (e2 - e1));
}
return value;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4double G4DNAELSEPAElasticModel::LinLogInterpolate(G4double e1,
G4double e2,
G4double e,
G4double xs1,
G4double xs2)
{
G4double d1 = std::log10(xs1);
G4double d2 = std::log10(xs2);
G4double value = std::pow(10,(d1 + (d2 - d1) * (e - e1) / (e2 - e1)));
return value;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4double G4DNAELSEPAElasticModel::LinLinInterpolate(G4double e1,
G4double e2,
G4double e,
G4double xs1,
G4double xs2)
{
G4double d1 = xs1;
G4double d2 = xs2;
G4double value = (d1 + (d2 - d1) * (e - e1) / (e2 - e1));
return value;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4double G4DNAELSEPAElasticModel::LogLogInterpolate(G4double e1,
G4double e2,
G4double e,
G4double xs1,
G4double xs2)
{
G4double a = (std::log10(xs2) - std::log10(xs1))
/ (std::log10(e2) - std::log10(e1));
G4double b = std::log10(xs2) - a * std::log10(e2);
G4double sigma = a * std::log10(e) + b;
G4double value = (std::pow(10., sigma));
return value;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4double G4DNAELSEPAElasticModel::QuadInterpolator(
G4double cum11,
G4double cum12,
G4double cum21,
G4double cum22,
G4double a11,
G4double a12,
G4double a21,
G4double a22,
G4double e1,
G4double e2,
G4double t,
G4double cum)
{
G4double value=0;
G4double interpolatedvalue1=0;
G4double interpolatedvalue2=0;
if(cum11!=0){
interpolatedvalue1 = LinLogInterpolate(cum11, cum12, cum, a11, a12);
}
else{
interpolatedvalue1 = LinLinInterpolate(cum11, cum12, cum, a11, a12);
}
if(cum21!=0){
interpolatedvalue2 = LinLogInterpolate(cum21, cum22, cum, a21, a22);
}
else{
interpolatedvalue2 = LinLinInterpolate(cum21, cum22, cum, a21, a22);
}
value = LogLinInterpolate(e1,e2,t,interpolatedvalue1,interpolatedvalue2);
return value;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4double G4DNAELSEPAElasticModel::RandomizeCosTheta(G4int Z, G4double k)
{
G4double integrdiff = 0.;
G4double uniformRand = G4UniformRand();
integrdiff = uniformRand;
G4double theta = 0.;
G4double cosTheta = 0.;
theta = Theta(Z, G4Electron::ElectronDefinition(), k / eV, integrdiff);
cosTheta = std::cos(theta * CLHEP::pi / 180.);
return cosTheta;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
void G4DNAELSEPAElasticModel::SetKillBelowThreshold(G4double threshold)
{
fkillBelowEnergy_Au = threshold;
if (threshold < 10 * eV)
{
G4cout<< "*** WARNING : the G4DNAELSEPAElasticModel model is not "
"defined below 10 eV !" << G4endl;
}
}