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reactions

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This commit is contained in:
hrocho 2018-05-02 02:18:50 +02:00
parent 501bd21c63
commit 846ad516da
8 changed files with 173 additions and 5 deletions
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2
CMakeLists.txt
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@ -86,7 +86,7 @@ set_target_properties(catima_static
POSITION_INDEPENDENT_CODE ON
ARCHIVE_OUTPUT_DIRECTORY ${PROJECT_BINARY_DIR}/lib
)
target_link_libraries(catima ${EXTRA_LIBS} ${GSL_LIBRARIES} )
target_link_libraries(catima ${EXTRA_LIBS} ${GSL_LIBRARIES} nurex::nurex)
target_link_libraries(catima_static ${EXTRA_LIBS} ${GSL_LIBRARIES})
target_include_directories(catima

28
reactions.h
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@ -21,9 +21,37 @@
#include "nurex/nurex.h"
#include "catima/structures.h"
#include "catima/config.h"
#include "catima/integrator.h"
#include <cmath>
namespace catima{
/**
* return reaction probability
* @param sigma - cross section in mb
* @param t - number of targets per cm2 in 10^23 unit
*/
inline double reaction_rate(double sigma, double t){
return 1.0 - std::exp(-sigma*t*0.0001);
}
/**
* return nonreaction rate
* @param sigma - cross section in mb
* @param t - number of targets per cm2 in 10^23 unit
*/
inline double nonreaction_rate(double sigma, double t){
return std::exp(-sigma*t*0.0001);
}
template<typename F>
double reaction_rate(F& f, double t){
GaussLegendreIntegration<8> ii;
double i = ii.integrate(f,0,t);
return 1.0 - std::exp(-i*0.0001);
}
double reaction_rate(Projectile &projectile, const Material &target, const Config &c=default_config);
}

10
structures.cpp
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@ -27,15 +27,19 @@ bool operator==(const Material &a, const Material&b){
}
Material::Material(std::initializer_list<std::array<double,3>>list,double _density, double _ipot):rho(_density),i_potential(_ipot){
Material::Material(std::initializer_list<std::array<double,3>>list,double _density, double _ipot, double mass):rho(_density),i_potential(_ipot){
std::initializer_list<std::array<double,3>>::iterator it;
atoms.reserve(list.size());
for ( it=list.begin(); it!=list.end(); ++it){
add_element((*it)[0],(*it)[1],(*it)[2]);
}
calculate(); // calculate if needed, ie average molar mass
if(mass!=0.0){
molar_mass=mass;
}
else{
calculate(); // calculate if needed, ie average molar mass
}
}
Material::Material(double _a, int _z, double _rho, double _th):rho(_rho),th(_th){

45
structures.h
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@ -20,6 +20,7 @@
#include <vector>
#include <array>
#include <initializer_list>
#include "catima/constants.h"
namespace catima{
@ -89,7 +90,7 @@ namespace catima{
});
* \endcode
*/
Material(std::initializer_list<std::array<double,3>>list,double _density=0.0, double ipot = 0.0);
Material(std::initializer_list<std::array<double,3>>list,double _density=0.0, double ipot = 0.0, double mass=0.0);
/**
* calculates internal variables if needed
@ -132,6 +133,11 @@ namespace catima{
* @return returns Molar Mass of the Material
*/
double M() const {return molar_mass;}
/**
* sets molar mass of the Material
*/
Material& M(double mass){molar_mass=mass; return *this;}
/**
* @return returns density in g/cm^3
@ -153,6 +159,11 @@ namespace catima{
*/
Material& thickness(double val){th = val;return *this;};
/**
* set length in cm, density should be set before
*/
Material& thickness_cm(double l){th = rho*l; return *this;}
/**
* set the mean ionization potential, if non elemental I should be used
*/
@ -164,6 +175,38 @@ namespace catima{
*/
double I() const {return i_potential;};
/**
* return number density of atoms/molecules per cm3 in 10^23 units
*/
double number_density()const{
return Avogadro*rho/molar_mass;
}
/**
* return number density of atoms of i-th element in 10^23 units
*/
double number_density(int i)const{
if(i>=atoms.size())return 0.0;
return number_density()*molar_fraction(i);
}
/**
* return number density of atoms/molecules per cm2 in 10^23 units
*/
double number_density_cm2()const{
return Avogadro*th/molar_mass;
}
/**
* return number density of atoms per cm2 of i-th element in 10^23 units
*/
double number_density_cm2(int i)const{
if(i>=atoms.size())return 0.0;
return number_density_cm2()*molar_fraction(i);
}
friend bool operator==(const Material &a, const Material&b);
};

5
tests/CMakeLists.txt
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@ -10,6 +10,11 @@ foreach(entry ${CATIMA_TESTS})
add_test(${entry} ${PROJECT_BINARY_DIR}/tests/${entry})
endforeach(entry in ${CATIMA_TESTS})
if(NUREX)
add_executable(test_reaction test_reaction.cpp)
target_link_libraries(test_reaction nurex::nurex catima)
add_test(test_reaction ${PROJECT_BINARY_DIR}/tests/test_reaction)
endif(NUREX)
set(C_TESTS test_c)
MESSAGE( STATUS "CMAKE_C_COMPILER: " ${CMAKE_C_COMPILER} )

7
tests/test_calculations.cpp
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@ -313,6 +313,13 @@ const lest::test specification[] =
EXPECT(res.Eout == approx(345.6).epsilon(1.0));
EXPECT(res.sigma_a == approx(0.0013).epsilon(1e-4));
EXPECT(res.sigma_E == approx(0.12).epsilon(1e-3));
EXPECT(res.dEdxi == approx(103.5).epsilon(1e-1));
res = catima::calculate(p(150),air);
EXPECT(res.dEdxi == approx(173.6).epsilon(1e0));
res = catima::calculate(p(1000),air);
EXPECT(res.dEdxi == approx(70.69).epsilon(1e-0));
auto water = catima::get_material(catima::material::Water);
auto res2 = catima::calculate(p(600),water,600);

34
tests/test_reaction.cpp Normal file
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@ -0,0 +1,34 @@
#include "lest.hpp"
#include <math.h>
#include "catima/catima.h"
#include "catima/reactions.h"
#include "testutils.h"
using namespace std;
using catima::approx;
using catima::reaction_rate;
using catima::nonreaction_rate;
const lest::test specification[] =
{
CASE("reaction"){
auto c = catima::get_material(6);
c.thickness(4.0);
double r = reaction_rate(1000,c.number_density_cm2());
std::cout<<r<<"\n";
EXPECT(reaction_rate(0,10.0) == 0.0);
EXPECT(reaction_rate(1000,0.0) == 0.0);
EXPECT(nonreaction_rate(0,10.0) == 1.0);
EXPECT(nonreaction_rate(1000,0.0) == 1.0);
auto fcc = [](double x){return 1000.0;};
r = reaction_rate(fcc, c.number_density_cm2());
std::cout<<r<<"\n";
}
};
int main( int argc, char * argv[] )
{
return lest::run( specification, argc, argv );
}

47
tests/test_structures.cpp
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@ -57,6 +57,15 @@ const lest::test specification[] =
SECTION("default ionisation potential"){
EXPECT(graphite.I()==0.0);
}
SECTION("length"){
water.density(1.0);
water.thickness(1.0);
EXPECT(water.thickness()==approx(1.0,0.0001));
water.thickness_cm(1.0);
EXPECT(water.thickness()==approx(1.0,0.0001));
water.thickness_cm(2.0);
EXPECT(water.thickness()==approx(2.0,0.0001));
}
}
},
CASE("Material automatic atomic weight"){
@ -242,6 +251,8 @@ const lest::test specification[] =
{0, 8, 1}
});
auto air = catima::get_material(catima::material::Air);
EXPECT(water1.weight_fraction(0)==0.111898);
EXPECT(water2.weight_fraction(0)==approx(water1.weight_fraction(0)).R(1e-5));
EXPECT(water1.weight_fraction(1)==0.888102);
@ -263,6 +274,42 @@ const lest::test specification[] =
EXPECT(mat.M()==approx(12.0,0.001));
EXPECT(mat.weight_fraction(0)==approx(1.0).R(1e-6));
EXPECT(air.M() == approx(28.97,0.1));
},
CASE("number density"){
catima::Material c({12.0,6,1});
auto water = catima::get_material(catima::material::Water);
auto air = catima::get_material(catima::material::Air);
water.density(0.9982);
c.density(3.513);
air.density(1.2041e-3);
c.thickness_cm(1.0);
EXPECT(c.number_density()==approx(1.7662,0.01));
EXPECT(c.number_density_cm2()==approx(1.7662,0.01));
EXPECT(c.number_density(0)==approx(1.7662,0.01));
EXPECT(c.number_density_cm2(0)==approx(1.7662,0.01));
EXPECT(c.number_density(1)==0.0);
EXPECT(c.number_density_cm2(1)==0.0);
c.thickness_cm(2.0);
EXPECT(c.number_density()==approx(1.7662,0.01));
EXPECT(c.number_density_cm2()==approx(2.0*1.7662,0.01));
water.thickness_cm(1.0);
EXPECT(water.number_density()==approx(0.3336,0.001));
EXPECT(water.number_density_cm2()==approx(0.3336,0.001));
EXPECT(water.number_density(0)==approx(2*0.3336,0.001));
EXPECT(water.number_density_cm2(0)==approx(2*0.3336,0.001));
EXPECT(water.number_density(1)==approx(0.3336,0.001));
EXPECT(water.number_density_cm2(1)==approx(0.3336,0.001));
water.thickness_cm(3.0);
EXPECT(water.number_density_cm2()==approx(3.0*0.3336,0.001));
air.thickness_cm(1.0);
EXPECT(air.number_density(0)==approx(air.molar_fraction(0)*2*0.0002504,0.00001));
EXPECT(air.number_density(1)==approx(air.molar_fraction(1)*2*0.0002504,0.00001));
EXPECT(air.number_density(2)==approx(air.molar_fraction(2)*1*0.0002504,0.00001));
}
};