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fix(standard-compositions): completed the calculations of mass fractions

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Moved the abundance calculations to its own function instead of main, fixed calulations of mass fractions
This commit is contained in:
poojanagrawal
2026-06-03 13:43:32 +02:00
parent 5ae76be756
commit a7389fcfce
2 changed files with 80 additions and 38 deletions
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115
src/composition/lib/io/standard_compositions.cpp
View File

@@ -261,21 +261,24 @@ namespace fourdst::composition {
compositions = parser.parse_compositon_data(data,metal_fraction_scheme);
isotopes = parser.parse_isotopic_percentage(data,isotopic_percentage_scheme);
std::string name;
std::vector<fourdst::atomic::Species> species;
// construct name of the isotopes
// construct name of the isotopes for all elements
for (const auto [E,A] : std::ranges::views::zip(isotopes.elements, isotopes.mass_numbers)){
name = std::format("{}-{}",E,A);
auto SpeciesObject = fourdst::atomic::species.at(name);
species.push_back(SpeciesObject);
if (std::ranges::contains(compositions.elements,E)) {
name = std::format("{}-{}",E,A);
// std::println("{}", name);
auto SpeciesObject = fourdst::atomic::species.at(name);
species.push_back(SpeciesObject);
// std::println("Species: {} has mass: {}", SpeciesObject.name(), SpeciesObject.mass());
}
}
std::vector<double> massFracs, metal_fractions;
std::vector<double> massFracs;
std::unordered_map<std::string, double> metal_fractions;
// hydrogen and helium are treated separately since they are not metals
// hydrogen and helium are treated separately
// H1
massFracs.push_back(std::max(0.0, std::min(1.0, 1.0 - (initial_z + initial_y))));
// H2
@@ -283,57 +286,97 @@ namespace fourdst::composition {
// He3
// anders & grevesse 1989 solar mass fractions
double xsol_he3,xsol_he4;
xsol_he3=2.9291e-05;
xsol_he4=2.7521e-01;
xsol_he3 = 2.9291e-05;
xsol_he4 = 2.7521e-01;
massFracs.push_back(initial_y*xsol_he3/(xsol_he3 + xsol_he4));
// He4
massFracs.push_back(initial_y*xsol_he4/(xsol_he3 + xsol_he4));
// Metals
double ztotal = 1.0-std::accumulate(massFracs.begin(), massFracs.end(), 0.0);
// multiply by atomic weight if needed
if (compositions.requires_atomic_weight){
// get isotope with max abundance for each metal
// and store the corresponding mass
std::vector<double> element_atomic_weight;
for (size_t i = 0; i < isotopes.atomic_numbers.size();) {
size_t i = 0;
while (i < isotopes.atomic_numbers.size()) {
size_t Z = isotopes.atomic_numbers[i];
if (Z<2) {
if (Z<=2) {
++i;
continue;
}
double max_iso = isotopes.percentages[i];
size_t loc = i;
size_t j = i ;
while (j<isotopes.atomic_numbers.size() && isotopes.atomic_numbers[j] == Z) {
if (isotopes.percentages[j]>max_iso) {
loc = j;
if (std::ranges::contains(compositions.elements,isotopes.elements[i])) {
while (j<isotopes.atomic_numbers.size() && isotopes.atomic_numbers[j] == Z) {
if (isotopes.percentages[j]>max_iso) {
loc = j;
}
++j;
}
++j;
element_atomic_weight.push_back(species[loc].mass());
}
element_atomic_weight.push_back(species[loc].mass());
i=j;
}
for(size_t i=0;i < compositions.abundances.size();++i){
metal_fractions.push_back(element_atomic_weight[i]*compositions.abundances[i]);
metal_fractions.emplace(compositions.elements[i], element_atomic_weight[i]*compositions.abundances[i]);
// std::println("metal_fractions: {}", metal_fractions);
}
} else {
metal_fractions = compositions.abundances;
}
double sum = std::accumulate(metal_fractions.begin(),metal_fractions.end(),0.0);
for(size_t i=0;i < metal_fractions.size();++i){
metal_fractions[i] = metal_fractions[i]/sum;
}
// Z = max(0d0, min(1d0, 1d0 - (h1 + h2 + he3 + he4)))
for (size_t i = 0; i < isotopes.atomic_numbers.size();++i) {
if (isotopes.atomic_numbers[i]<2) {
continue;
for (const auto [E,A] : std::ranges::views::zip(compositions.elements, compositions.abundances)) {
metal_fractions.emplace(E,A);
}
double frac = 1e-2*isotopes.percentages[i]*species[i].mass();
}
double sum = [&metal_fractions]() {
double accumulator = 0.0;
for (const auto& frac : metal_fractions | std::views::values) {
accumulator += frac;
}
return accumulator;
}();
for (auto& frac : metal_fractions | std::views::values) {
frac/=sum;
}
double zsum = 0.0;
// get mass Fracs for each metal and scale it to required ztotal
for (size_t i = 0; i < species.size();++i) {
size_t Z = isotopes.atomic_numbers[i];
if (Z<=2) continue;
if (metal_fractions.contains(isotopes.elements[i])) {
double frac = 1e-2*isotopes.percentages[i]*species[i].mass();
double frac_sum = 0.0;
size_t j = i ;
while (j<species.size() && isotopes.atomic_numbers[j] == Z) {
frac_sum += 1e-2*isotopes.percentages[j]*species[j].mass();
++j;
}
// extract zfrac for the corresponding Z symbol/ isotopes.elements
double zfrac = metal_fractions.at(isotopes.elements[i]);
auto temp = ztotal*zfrac*frac/frac_sum;
massFracs.push_back(temp);
zsum += temp;
// std::println("isotope:{}",species[i].name());
}
}
std::println("ztotal: {}, zsum:{}", ztotal, zsum);
//Renormalize
if (zsum > 0.0) {
for (size_t i = 0; i < massFracs.size();++i) {
if (isotopes.atomic_numbers[i]<=2) continue;
massFracs[i] *= ztotal/zsum;
}
}
//
@@ -341,7 +384,7 @@ namespace fourdst::composition {
return comp;
}
Composition get_composition_record(const io::SolarCompositions metal_fraction_scheme,
const io::IsotopicPercentages isotopic_percentage_scheme,
double initial_z,

3
tests/composition/sandbox/sandbox.cpp
View File

@@ -23,7 +23,7 @@ int main(int argc, char** argv) {
// @input: initial_z, initial_y, metal_fraction_scheme & isotopic_percentage_scheme
// Options for metal_frac_scheme: ['AG89', 'GN93', 'GS98', 'L03', 'AGS05', 'AGSS09', 'A09_Przybilla', 'MB22_photospheric', 'AAG21_photospheric', 'L09']
// Options for isotopic percentage scheme: [L03_data, L09_data]
// Options for isotopic percentage scheme: ['L03_data', 'L09_data']
double initial_z;
std::string metal_fraction_scheme;
@@ -50,7 +50,6 @@ int main(int argc, char** argv) {
initial_y = 0.24 + 2*initial_z;
isotopic_percentage_scheme = "L03_data";
fourdst::composition::io::ChemicalFileParser parser;
fourdst::composition::Composition comp;
comp = fourdst::composition::get_composition_record(metal_fraction_scheme, isotopic_percentage_scheme, initial_z, initial_y);
std::cout << comp << std::endl;