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https://github.com/gwm17/catima.git
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v13
This commit is contained in:
hrocho
parent
a449e1c7c6
commit
8fca38a0ff
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@ -18,33 +18,24 @@ extern "C"
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namespace catima{
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double dedx_e(Projectile &p, const Target &t, const Config &c){
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double se = -1;
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if(p.T<=10){
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se = sezi_dedx_e(p,t);
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}
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else if(p.T>10 && p.T<30){
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double factor = 0.05 * ( p.T - 10.0 );
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se = (1-factor)*sezi_dedx_e(p,t) + factor*bethek_dedx_e(p,t,c);
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}
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else {
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se = bethek_dedx_e(p,t,c);
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}
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return se;
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}
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double dedx(Projectile &p, const Target &t, const Config &c){
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return dedx_e(p,t,c) + dedx_n(p,t);
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}
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double reduced_energy_loss_unit(const Projectile &p, const Target &t){
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double zpowers = pow(p.Z,0.23)+pow(t.Z,0.23);
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double asum = p.A + t.A;
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return 32.53*t.A*1000*p.T*p.A/(p.Z*t.Z*asum*zpowers); //projectile energy is converted from MeV/u to keV
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}
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double dedx_n(const Projectile &p, const Material &mat){
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double w;
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double sum=0.0;
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for(int i=0;i<mat.ncomponents();i++){
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auto t = mat.get_element(i);
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w = mat.weight_fraction(i);
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sum += w*dedx_n(p,t);
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}
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return sum;
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}
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double dedx_n(const Projectile &p, const Target &t){
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double zpowers = pow(p.Z,0.23)+pow(t.Z,0.23);
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@ -62,27 +53,32 @@ double dedx_n(const Projectile &p, const Target &t){
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return sn;
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}
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double bethek_dedx_e(Projectile &p,const Material &mat, const Config &c){
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double w;
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double sum=0.0;
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for(int i=0;i<mat.ncomponents();i++){
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auto t = mat.get_element(i);
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w = mat.weight_fraction(i);
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sum += w*bethek_dedx_e(p,t,c,mat.I());
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}
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return sum;
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}
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double bethek_dedx_e(Projectile &p, const Target &t, const Config &c){
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double bethek_dedx_e(Projectile &p, const Target &t, const Config &c, double I){
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assert(t.Z>0 && p.Z>0);
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assert(t.A>0 && p.A>0);
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assert(p.T>0.0);
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if(p.T==0)return 0.0;
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double gamma=1.0 + p.T/atomic_mass_unit;
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double beta2=1.0-1.0/(gamma*gamma);
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assert(beta2>=0);
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double beta = sqrt(beta2);
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assert(beta>=0 && beta<1);
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//double zeta = 1.0-exp(-130.0*beta/pow(p.Z,2.0/3.0));
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//assert(zeta>=0);
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//double zp_eff = p.Z*zeta;
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double zp_eff = z_effective(p,t,c);
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assert(zp_eff>=0);
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double Ipot = ipot(t.Z);
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double Ipot = (I>0.0)?I:ipot(t.Z);
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assert(Ipot>0);
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double f1 = dedx_constant*pow(zp_eff,2.0)*t.Z/(beta2*t.A);
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assert(f1>=0);
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double f2 = log(2.0*electron_mass*1000000*beta2/Ipot);
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double eta = beta*gamma;
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if(!(c.dedx&corrections::no_shell_correction) && eta>=0.13){ //shell corrections
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double cor = (+0.422377*pow(eta,-2)
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@ -137,7 +133,7 @@ double bethek_barkas(double zp_eff,double eta, double zt){
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double bethek_density_effect(double beta, int zt){
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double gamma = 1/sqrt(1-(beta*beta));
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double x = log(beta * gamma) / 2.302585;
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double x = log(beta * gamma) / 2.3025851;
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int i = zt-1;
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double del = 0;
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@ -525,6 +521,16 @@ double sezi_dedx_e(const Projectile &p, const Target &t){
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}
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};
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double sezi_dedx_e(const Projectile &p, const Material &mat){
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double w;
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double sum=0.0;
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for(int i=0;i<mat.ncomponents();i++){
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auto t = mat.get_element(i);
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w = mat.weight_fraction(i);
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sum += w*sezi_dedx_e(p,t);
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}
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return sum;
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}
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double gamma_from_T(double T){
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@ -26,16 +26,7 @@ namespace catima{
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* returns nuclear stopping power for projectile-target combination
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*/
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double dedx_n(const Projectile &p, const Target &t);
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/**
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* returns electronic stopping power for projectile-target combination
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*/
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double dedx_e(Projectile &p, const Target &t, const Config &c=default_config);
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/**
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* returns total stopping power for projectile-target combination
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*/
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double dedx(Projectile &p, const Target &t, const Config &c=default_config);
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double dedx_n(const Projectile &p, const Material &mat);
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/**
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* returns energy loss straggling
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@ -49,7 +40,8 @@ namespace catima{
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double bethek_dedx_e(Projectile &p,const Target &t, const Config &c=default_config);
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double bethek_dedx_e(Projectile &p,const Target &t, const Config &c=default_config, double I=0.0);
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double bethek_dedx_e(Projectile &p,const Material &mat, const Config &c=default_config);
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double bethek_barkas(double zp_eff,double eta, double zt);
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double bethek_density_effect(double beta, int zt);
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@ -87,6 +79,11 @@ namespace catima{
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*/
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double sezi_dedx_e(const Projectile &p, const Target &t);
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/**
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* electronic energy loss for low energy, should be like SRIM
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*/
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double sezi_dedx_e(const Projectile &p, const Material &mat);
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/**
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* electronic energy loss of protons for low energy, should be like SRIM
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*/
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26
catima.cpp
26
catima.cpp
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@ -28,12 +28,23 @@ double dedx(Projectile &p, double T, const Material &mat, const Config &c){
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double sum = 0;
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double w=0;
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if(T<=0)return 0.0;
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for(int i=0;i<mat.ncomponents();i++){
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auto t = mat.get_element(i);
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w = mat.weight_fraction(i);
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p.T = T;
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sum += w*dedx(p,t,c);
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sum += dedx_n(p,mat);
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double se=0;
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p.T = T;
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if(p.T<=10){
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se = sezi_dedx_e(p,mat);
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}
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else if(p.T>10 && p.T<30){
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double factor = 0.05 * ( p.T - 10.0 );
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se = (1-factor)*sezi_dedx_e(p,mat) + factor*bethek_dedx_e(p,mat,c);
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}
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else {
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se = bethek_dedx_e(p,mat,c);
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}
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sum+=se;
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return sum;
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}
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@ -153,6 +164,7 @@ double energy_out(Projectile &p, double T, const Material &t, const Config &c){
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Result calculate(Projectile &p, const Material &t, const Config &c){
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Result res;
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double T = p.T;
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if(T<catima::Ezero && T<catima::Ezero-catima::numeric_epsilon){return res;}
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auto data = _storage.Get(p,t,c);
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Interpolator range_spline(energy_table.values,data.range.data(),energy_table.num);
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@ -338,9 +350,10 @@ DataPoint calculate_DataPoint(Projectile p, const Material &t, const Config &c){
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//calculate 1st point to have i-1 element ready for loop
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//res = integrator.integrate(fdedx,Ezero,energy_table(0));
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//res = p.A*res;
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//dp.range[0] = res;
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dp.range[0] = 0.0;
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//res = da2dx(p,energy_table(0),t)*res;
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res = da2dx(p,energy_table(0),t)*res;
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dp.angular_variance[0] = 0.0;
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//res = integrator.integrate(fomega,Ezero,energy_table(0));
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@ -354,7 +367,6 @@ DataPoint calculate_DataPoint(Projectile p, const Material &t, const Config &c){
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dp.angular_variance[i] = res + dp.angular_variance[i-1];
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res = integrator.integrate(fomega,energy_table(i-1),energy_table(i));
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//res = integratorGSL.integrate(fomega,energy_table(i-1),energy_table(i));
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res = p.A*res;
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dp.range_straggling[i] = res + dp.range_straggling[i-1];
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}
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@ -12,7 +12,7 @@ import numpy
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cdef class Material:
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cdef catimac.Material cbase
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def __cinit__(self, elements=None, thickness=None, density=None):
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def __cinit__(self, elements=None, thickness=None, density=None, i_potential=None):
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self.cbase = catimac.Material()
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if(elements and (isinstance(elements[0],float) or isinstance(elements[0],int))):
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self.cbase.add_element(elements[0],elements[1],elements[2])
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@ -24,6 +24,8 @@ cdef class Material:
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self.thickness(thickness)
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if(not density is None):
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self.density(density)
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if(not i_potential is None):
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self.I(i_potential)
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cdef from_c(self, catimac.Material &other):
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self.cbase = other
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@ -61,6 +63,11 @@ cdef class Material:
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return self.cbase.thickness()
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else:
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return self.cbase.thickness(val)
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def I(self, val=None):
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if(val is None):
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return self.cbase.I()
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else:
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return self.cbase.I(val)
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class material(IntEnum):
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PLASTIC = 201
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@ -47,6 +47,8 @@ cdef extern from "catima/structures.h" namespace "catima":
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double thickness()
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void thickness(double val)
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void calculate()
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double I()
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void I(double val)
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cdef cppclass Layers:
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Layers() except +
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@ -1,5 +1,6 @@
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#ifndef CONSTANTS_H
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#define CONSTANTS_H
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#include <limits>
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namespace catima {
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@ -8,6 +9,7 @@ constexpr double logEmin = -3; // log of minimum energy
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constexpr double logEmax = 5.0; // log of max energy
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constexpr int max_datapoints = 500; // how many datapoints between logEmin and logEmax
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constexpr int max_storage_data = 50; // number of datapoints which can be stored in cache
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constexpr double numeric_epsilon = std::numeric_limits<double>::epsilon();
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/// required integration precision (relative units)
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/*
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32
examples/dedx.cpp
Normal file
32
examples/dedx.cpp
Normal file
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@ -0,0 +1,32 @@
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#include "catima/catima.h"
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#include <iostream>
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using std::cout;
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using std::endl;
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int main(){
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catima::Material water({ // material with 2 atoms
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{1,1,2}, // 1H - two atoms
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{16,8,1} // 16O - 1 atom
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});
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water.density(1.0).thickness(2.0);
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catima::Material water2({ // material with 2 atoms
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{1,1,2}, // 1H - two atoms
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{16,8,1} // 16O - 1 atom
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},1.0,78);
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water2.thickness(2.0);
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catima::Projectile p(12,6); // define projectile, ie 12C
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cout<<"C->H2O\n";
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for(double T=0; T<11000;T+=50){
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auto result = catima::calculate(p,water,T/12);
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auto result2 = catima::calculate(p,water2,T/12);
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cout<<"T = "<<T<<" MeV, dEdx1 = "<<result.dEdxi<<", dEdx2 = "<<result2.dEdxi<<" MeV/g/cm2"<<endl;
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}
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return 0;
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}
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@ -1,4 +1,4 @@
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PROGRAMS=simple example2 materials ls_coefficients
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PROGRAMS=simple dedx example2 materials ls_coefficients
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GCC=g++ -Wall -std=c++14
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INCDIR=-I$(CATIMAPATH)/include
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@ -14,23 +14,20 @@ bool operator==(const Projectile &a, const Projectile&b){
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}
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bool operator==(const Material &a, const Material&b){
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if(a.molar_mass != b.molar_mass)return false;
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if(a.density() != b.density())return false;
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if(a.ncomponents() != b.ncomponents())return false;
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if(a.I() != b.I())return false;
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for(int i=0;i<a.ncomponents();i++){
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if(a.atoms[i].stn != b.atoms[i].stn)return false;
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if(a.atoms[i].A != b.atoms[i].A)return false;
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if(a.atoms[i].Z != b.atoms[i].Z)return false;
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}
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if(a.molar_mass != b.molar_mass)return false;
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return true;
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}
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/*
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Material::Material(const std::array<double,2> &list){
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add_element(list[0],list[1],1.0);
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}
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*/
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Material::Material(std::initializer_list<std::array<double,3>>list,double _density):rho(_density){
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Material::Material(std::initializer_list<std::array<double,3>>list,double _density, double _ipot):rho(_density),i_potential(_ipot){
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std::initializer_list<std::array<double,3>>::iterator it;
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atoms.reserve(list.size());
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for ( it=list.begin(); it!=list.end(); ++it){
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15
structures.h
15
structures.h
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@ -65,6 +65,7 @@ namespace catima{
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double rho=0;
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double th=0;
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double molar_mass=0;
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double i_potential=0;
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std::vector<Target>atoms;
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public:
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@ -88,8 +89,7 @@ namespace catima{
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});
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* \endcode
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*/
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Material(std::initializer_list<std::array<double,3>>list,double _density=0.0);
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//Material(const std::array<double,2> &list);
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Material(std::initializer_list<std::array<double,3>>list,double _density=0.0, double ipot = 0.0);
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/**
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* calculates internal variables if needed
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@ -147,6 +147,17 @@ namespace catima{
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*/
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Material& thickness(double val){th = val;return *this;};
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/**
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* set the mean ionization potential, if non elemental I should be used
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*/
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Material& I(double val){i_potential = val;return *this;};
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/**
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* 0 if default elemental potential is used
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* @return returns ionisation potential in ev
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*/
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double I() const {return i_potential;};
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friend bool operator==(const Material &a, const Material&b);
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};
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@ -53,6 +53,12 @@ class TestStructures(unittest.TestCase):
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self.assertEqual(mat5.thickness(),0.5)
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self.assertEqual(mat5.density(),1.9)
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mat6 = catima.Material([0,6,1],density=1.9, thickness=0.5,i_potential=80.0)
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self.assertEqual(mat6.ncomponents(),1)
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self.assertEqual(mat6.thickness(),0.5)
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self.assertEqual(mat6.density(),1.9)
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self.assertEqual(mat6.I(),80.0)
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# copy
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mat3.density(1.8)
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matc = mat3.copy()
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@ -138,6 +144,8 @@ class TestStructures(unittest.TestCase):
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def test_material_calculation(self):
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water = catima.get_material(catima.material.WATER)
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water2 = catima.get_material(catima.material.WATER)
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water2.I(78.0)
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p = catima.Projectile(1,1)
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p(1000)
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@ -146,10 +154,15 @@ class TestStructures(unittest.TestCase):
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self.assertAlmostEqual(res.dEdxi,2.23,1)
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self.assertAlmostEqual(res["dEdxi"],2.23,1)
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self.assertAlmostEqual(res.dEdxi,res2,3)
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res3 = catima.calculate(p,water2)
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self.assertTrue(res.dEdxi>res3.dEdxi)
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res = catima.calculate(p(500),water)
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res2 = catima.dedx(p,water)
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self.assertAlmostEqual(res.dEdxi,2.76,1)
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self.assertAlmostEqual(res.dEdxi,res2,3)
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res3 = catima.calculate(p,water2)
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self.assertTrue(res.dEdxi>res3.dEdxi)
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res = catima.calculate(p(9),water)
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res2 = catima.dedx(p,water)
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@ -180,6 +193,7 @@ class TestStructures(unittest.TestCase):
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water.thickness(10.0)
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graphite = catima.get_material(6)
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graphite.thickness(1.0)
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graphite.density(2.0)
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mat = catima.Layers()
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mat.add(water)
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@ -193,12 +207,12 @@ class TestStructures(unittest.TestCase):
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self.assertAlmostEqual(res["tof"],0.402,2)
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self.assertAlmostEqual(res["Eloss"],884,0)
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self.assertAlmostEqual(res[0]["Eout"],932,0)
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self.assertAlmostEqual(res[1]["Eout"],926,0)
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self.assertAlmostEqual(res[0]["Eout"],932.24,0)
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self.assertAlmostEqual(res[1]["Eout"],926.3,0)
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self.assertAlmostEqual(res[0]["sigma_a"],0.00258,4)
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self.assertAlmostEqual(res[1]["sigma_a"],0.000774,4)
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self.assertAlmostEqual(res[0]["range"],107.1,0)
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self.assertAlmostEqual(res[1]["range"],110.7,0)
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self.assertAlmostEqual(res[1]["range"],111.3,0)
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|
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def test_energy_table(self):
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table = catima.get_energy_table()
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|
|
|
|||
|
|
@ -71,17 +71,17 @@ const lest::test specification[] =
|
|||
|
||||
// He projectile case
|
||||
p.T = 1;
|
||||
EXPECT( catima::dedx(p,carbon) == approx(922.06).R(0.0001) );
|
||||
EXPECT( catima::sezi_dedx_e(p,carbon)+catima::dedx_n(p,carbon) == approx(922.06).R(0.0001) );
|
||||
p.T = 3;
|
||||
EXPECT( catima::dedx(p,carbon) == approx(433.09).R(0.0001) );
|
||||
EXPECT( catima::sezi_dedx_e(p,carbon)+catima::dedx_n(p,carbon) == approx(433.09).R(0.0001) );
|
||||
|
||||
// C projectile case
|
||||
p.A = 12;
|
||||
p.Z = 6;
|
||||
p.T = 1;
|
||||
EXPECT( catima::dedx(p,carbon) == approx( 5792.52).R(0.0001) );
|
||||
EXPECT( catima::sezi_dedx_e(p,carbon)+catima::dedx_n(p,carbon) == approx( 5792.52).R(0.0001) );
|
||||
p.T = 9.9;
|
||||
EXPECT( catima::dedx(p,carbon) == approx(1485.36).R(0.0001) );
|
||||
EXPECT( catima::sezi_dedx_e(p,carbon)+catima::dedx_n(p,carbon) == approx(1485.36).R(0.0001) );
|
||||
|
||||
},
|
||||
CASE("LS check: deltaL values"){
|
||||
|
|
@ -130,14 +130,10 @@ const lest::test specification[] =
|
|||
{15.9994,8,1}
|
||||
});
|
||||
double dif;
|
||||
dif = catima::dedx(p,1000, water) - 2.23;
|
||||
EXPECT( fabs(dif) < 0.002);
|
||||
|
||||
dif = catima::dedx(p,500,water) - 2.76;
|
||||
EXPECT( fabs(dif) < 0.005);
|
||||
|
||||
dif = catima::dedx(p,9,water) - 51.17;
|
||||
EXPECT( fabs(dif) < 0.005);
|
||||
EXPECT( catima::dedx(p,1000, water) == approx(2.23).R(5e-3));
|
||||
EXPECT( catima::dedx(p,500, water) == approx(2.76).R(5e-3));
|
||||
EXPECT( catima::dedx(p,9, water) == approx(51.17).R(5e-3));
|
||||
},
|
||||
CASE("dEdx from spline vs dEdx"){
|
||||
catima::Projectile p{238,92,92,1000};
|
||||
|
|
@ -147,16 +143,13 @@ const lest::test specification[] =
|
|||
|
||||
double dif;
|
||||
auto res = catima::calculate(p(1000),graphite);
|
||||
dif = (catima::dedx(p,1000, graphite) - res.dEdxi)/res.dEdxi;
|
||||
EXPECT(dif == approx(0).epsilon(0.001) );
|
||||
EXPECT(catima::dedx(p,1000, graphite) == approx(res.dEdxi).R(0.001) );
|
||||
|
||||
res = catima::calculate(p,graphite,500);
|
||||
dif = catima::dedx(p,500,graphite) - res.dEdxi;
|
||||
EXPECT(dif/res.dEdxi == approx(0).epsilon(0.001) );
|
||||
EXPECT(catima::dedx(p,500, graphite) == approx(res.dEdxi).R(0.001) );
|
||||
|
||||
res = catima::calculate(p,graphite,9);
|
||||
dif = catima::dedx(p,9,graphite) - res.dEdxi;
|
||||
EXPECT(dif/res.dEdxi == approx(0).epsilon(0.001) );
|
||||
EXPECT(catima::dedx(p,9, graphite) == approx(res.dEdxi).R(0.001) );
|
||||
},
|
||||
|
||||
// CASE("dOmega2dx Ferisov test"){
|
||||
|
|
@ -302,7 +295,7 @@ const lest::test specification[] =
|
|||
EXPECT(res.results[0].range == approx(107.163,0.1));
|
||||
EXPECT(res.results[1].Eout == approx(926.3,0.1));
|
||||
EXPECT(res.results[1].sigma_a == approx(0.000774).R(0.05));
|
||||
EXPECT(res.results[1].range == approx(110.8,0.1));
|
||||
EXPECT(res.results[1].range == approx(111.3,0.1));
|
||||
|
||||
auto res0 = catima::calculate(p(1000),water);
|
||||
EXPECT(res0.Eout == res.results[0].Eout);
|
||||
|
|
|
|||
|
|
@ -54,6 +54,9 @@ const lest::test specification[] =
|
|||
EXPECT(water==water2);
|
||||
EXPECT(!(water==graphite));
|
||||
}
|
||||
SECTION("default ionisation potential"){
|
||||
EXPECT(graphite.I()==0.0);
|
||||
}
|
||||
}
|
||||
},
|
||||
CASE("Material automatic atomic weight"){
|
||||
|
|
@ -192,6 +195,23 @@ const lest::test specification[] =
|
|||
mat5.add_element(12,6,1);
|
||||
EXPECT(mat5.ncomponents()==mat6.ncomponents()+1);
|
||||
|
||||
// constructor with custom Ipot
|
||||
catima::Material water1({
|
||||
{1,1,2},
|
||||
{16,8,1}
|
||||
},1.0);
|
||||
catima::Material water2({
|
||||
{1,1,2},
|
||||
{16,8,1}
|
||||
},1.0, 78.0);
|
||||
EXPECT(water1.ncomponents()==2);
|
||||
EXPECT(water2.ncomponents()==2);
|
||||
EXPECT(water1.density()==1.0);
|
||||
EXPECT(water2.density()==1.0);
|
||||
EXPECT(water1.I()==0.0);
|
||||
EXPECT(water2.I()==78.0);
|
||||
EXPECT_NOT(water1==water2);
|
||||
|
||||
},
|
||||
CASE("fraction vs stn init"){
|
||||
catima::Projectile p{12,6};
|
||||
|
|
@ -230,6 +250,10 @@ const lest::test specification[] =
|
|||
|
||||
EXPECT(water1.M()==approx(6.0,0.1));
|
||||
EXPECT(water2.M()==approx(18,0.1));
|
||||
|
||||
catima::Material mat({12.0,6,1});
|
||||
EXPECT(mat.M()==approx(12.0,0.001));
|
||||
EXPECT(mat.weight_fraction(0)==approx(1.0).R(1e-6));
|
||||
}
|
||||
};
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user