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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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2
src/composition/include/fourdst/composition/io/StandardAbundancesBinary.h
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@@ -7,7 +7,7 @@ const unsigned char StandardAbundances[] = {
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0x41, 0x47, 0x38, 0x39, 0x27, 0x2c, 0x20, 0x27, 0x47, 0x4e, 0x39, 0x33, 0x27, 0x2c, 0x20, 0x27, 0x41, 0x47, 0x38, 0x39, 0x27, 0x2c, 0x20, 0x27, 0x47, 0x4e, 0x39, 0x33, 0x27, 0x2c, 0x20, 0x27,

8
src/composition/include/fourdst/composition/io/standard_compositions.h
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@@ -32,8 +32,8 @@ namespace fourdst::composition::io {
GS98, GS98,
L03, L03,
AGS05, AGS05,
AGS09, AGSS09,
A09_Pryzbilla, A09_Przybilla,
MB22_photospheric, MB22_photospheric,
AAG21_photospheric, AAG21_photospheric,
L09 L09
@@ -50,8 +50,8 @@ namespace fourdst::composition::io {
{SolarCompositions::GS98, "GS98"}, {SolarCompositions::GS98, "GS98"},
{SolarCompositions::L03, "L03"}, {SolarCompositions::L03, "L03"},
{SolarCompositions::AGS05, "AGS05"}, {SolarCompositions::AGS05, "AGS05"},
{SolarCompositions::AGS09, "AGS09"}, {SolarCompositions::AGSS09, "AGSS09"},
{SolarCompositions::A09_Pryzbilla, "A09_Pryzbilla"}, {SolarCompositions::A09_Przybilla, "A09_Przybilla"},
{SolarCompositions::MB22_photospheric, "MB22_photospheric"}, {SolarCompositions::MB22_photospheric, "MB22_photospheric"},
{SolarCompositions::AAG21_photospheric, "AAG21_photospheric"}, {SolarCompositions::AAG21_photospheric, "AAG21_photospheric"},
{SolarCompositions::L09, "L09"} {SolarCompositions::L09, "L09"}

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); isotopes = parser.parse_isotopic_percentage(data,isotopic_percentage_scheme);
std::string name; std::string name;
std::vector<fourdst::atomic::Species> species; std::vector<atomic::Species> species;
// construct name of the isotopes for all elements // construct name of the isotopes for all elements
for (const auto [E,A] : std::ranges::views::zip(isotopes.elements, isotopes.mass_numbers)){ for (const auto [E,A] : std::ranges::views::zip(isotopes.elements, isotopes.mass_numbers)){
if (std::ranges::contains(compositions.elements,E)) { if (std::ranges::contains(compositions.elements,E)) {
name = std::format("{}-{}",E,A); name = std::format("{}-{}",E,A);
// std::println("{}", name); auto SpeciesObject = atomic::species.at(name);
auto SpeciesObject = fourdst::atomic::species.at(name);
species.push_back(SpeciesObject); species.push_back(SpeciesObject);
// std::println("Species: {} has mass: {}", SpeciesObject.name(), SpeciesObject.mass()); // std::println("Species: {} has mass: {}", SpeciesObject.name(), SpeciesObject.mass());
} }
@@ -299,35 +299,32 @@ namespace fourdst::composition {
if (compositions.requires_atomic_weight){ if (compositions.requires_atomic_weight){
// get isotope with max abundance for each metal // get isotope with max abundance for each metal
// and store the corresponding mass // and store the corresponding mass number
std::vector<double> element_atomic_weight; auto element_atomic_weight = [&isotopes]() {
size_t i = 0; std::unordered_map<std::string, std::pair<double, int>> elem_info;
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 ;
if (std::ranges::contains(compositions.elements,isotopes.elements[i])) { for (const auto& [iso, prcnt, a] : std::views::zip(isotopes.elements, isotopes.percentages, isotopes.mass_numbers)) {
while (j<isotopes.atomic_numbers.size() && isotopes.atomic_numbers[j] == Z) { if (iso == "H" || iso == "He") {
if (isotopes.percentages[j]>max_iso) { continue;
loc = j; }
} if (elem_info.contains(iso) && elem_info.at(iso).first <= prcnt) {
++j; 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; return elem_info;
} }();
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);
}
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 { } else {
for (const auto [E,A] : std::ranges::views::zip(compositions.elements, compositions.abundances)) { for (const auto [E,A] : std::ranges::views::zip(compositions.elements, compositions.abundances)) {
metal_fractions.emplace(E,A); 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 //Renormalize
if (zsum > 0.0) { if (zsum > 0.0) {
for (size_t i = 0; i < massFracs.size();++i) { for (size_t i = 0; i < massFracs.size();++i) {

5
tests/composition/compositionTest.cpp
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@@ -492,9 +492,9 @@ TEST_F(compositionTest, standardSolarCompositions) {
io::SolarCompositions::AG89, io::SolarCompositions::AG89,
io::SolarCompositions::GS98, io::SolarCompositions::GS98,
io::SolarCompositions::L03, io::SolarCompositions::L03,
io::SolarCompositions::A09_Pryzbilla, io::SolarCompositions::A09_Przybilla,
io::SolarCompositions::AGS05, io::SolarCompositions::AGS05,
io::SolarCompositions::AGS09, io::SolarCompositions::AGSS09,
io::SolarCompositions::AAG21_photospheric, io::SolarCompositions::AAG21_photospheric,
io::SolarCompositions::MB22_photospheric, io::SolarCompositions::MB22_photospheric,
io::SolarCompositions::L09 io::SolarCompositions::L09
@@ -511,6 +511,7 @@ TEST_F(compositionTest, standardSolarCompositions) {
std::string string_comp = io::SolarCompositions_to_string_map.at(comp); std::string string_comp = io::SolarCompositions_to_string_map.at(comp);
std::string string_iso = io::IsotopicPercentages_to_string_map.at(iso); std::string string_iso = io::IsotopicPercentages_to_string_map.at(iso);
// std::println("Testing: {} with {}", string_comp, string_iso);
EXPECT_NO_THROW(get_composition_record(comp, iso, 0.02, 0.28)); EXPECT_NO_THROW(get_composition_record(comp, iso, 0.02, 0.28));
EXPECT_NO_THROW(get_composition_record(string_comp, string_iso, 0.02, 0.28)); EXPECT_NO_THROW(get_composition_record(string_comp, string_iso, 0.02, 0.28));
} }