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fix(Standard-Compositions): fixed the compositions that were not working

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poojanagrawal
2026-06-04 13:53:35 +02:00
parent a7389fcfce
commit 376df477e3
4 changed files with 34 additions and 36 deletions
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55
src/composition/lib/io/standard_compositions.cpp
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@@ -262,14 +262,14 @@ namespace fourdst::composition {
isotopes = parser.parse_isotopic_percentage(data,isotopic_percentage_scheme);
std::string name;
std::vector<fourdst::atomic::Species> species;
std::vector<atomic::Species> species;
// construct name of the isotopes for all elements
for (const auto [E,A] : std::ranges::views::zip(isotopes.elements, isotopes.mass_numbers)){
if (std::ranges::contains(compositions.elements,E)) {
name = std::format("{}-{}",E,A);
// std::println("{}", name);
auto SpeciesObject = fourdst::atomic::species.at(name);
auto SpeciesObject = atomic::species.at(name);
species.push_back(SpeciesObject);
// std::println("Species: {} has mass: {}", SpeciesObject.name(), SpeciesObject.mass());
}
@@ -299,35 +299,32 @@ namespace fourdst::composition {
if (compositions.requires_atomic_weight){
// get isotope with max abundance for each metal
// and store the corresponding mass
std::vector<double> element_atomic_weight;
size_t i = 0;
while (i < isotopes.atomic_numbers.size()) {
size_t Z = isotopes.atomic_numbers[i];
if (Z<=2) {
++i;
continue;
}
double max_iso = isotopes.percentages[i];
size_t loc = i;
size_t j = i ;
// and store the corresponding mass number
auto element_atomic_weight = [&isotopes]() {
std::unordered_map<std::string, std::pair<double, int>> elem_info;
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;
for (const auto& [iso, prcnt, a] : std::views::zip(isotopes.elements, isotopes.percentages, isotopes.mass_numbers)) {
if (iso == "H" || iso == "He") {
continue;
}
if (elem_info.contains(iso) && elem_info.at(iso).first <= prcnt) {
elem_info[iso] = std::make_pair(prcnt, a);
} else if (! elem_info.contains(iso)) {
elem_info[iso] = std::make_pair(prcnt, a);
}
element_atomic_weight.push_back(species[loc].mass());
}
i=j;
}
for(size_t i=0;i < compositions.abundances.size();++i){
metal_fractions.emplace(compositions.elements[i], element_atomic_weight[i]*compositions.abundances[i]);
// std::println("metal_fractions: {}", metal_fractions);
}
return elem_info;
}();
for (const auto [E,A] : std::ranges::views::zip(compositions.elements, compositions.abundances)) {
// std::println("element: {}", E);
auto name = std::format("{}-{}",E,element_atomic_weight.at(E).second);
// std::println("{}", name);
auto SpeciesObject = atomic::species.at(name);
double weight = SpeciesObject.mass();
metal_fractions.emplace(E,A*weight);
// std::println("End");
}
} else {
for (const auto [E,A] : std::ranges::views::zip(compositions.elements, compositions.abundances)) {
metal_fractions.emplace(E,A);
@@ -370,7 +367,7 @@ namespace fourdst::composition {
}
}
std::println("ztotal: {}, zsum:{}", ztotal, zsum);
// std::println("ztotal: {}, zsum:{}", ztotal, zsum);
//Renormalize
if (zsum > 0.0) {
for (size_t i = 0; i < massFracs.size();++i) {