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feat(species-lookup): added function to get species from a and z

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This commit is contained in:
Emily Boudreaux
2025-08-13 13:07:49 -04:00
parent e4ae7b2051
commit b94d9b456f
7 changed files with 277 additions and 2 deletions
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3
src/composition/include/fourdst/composition/atomicSpecies.h
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@@ -1,9 +1,12 @@
#pragma once
#include <string_view>
#include <string>
#include <iostream>
#include <limits>
/**
* @namespace fourdst::atomic
* @brief Contains classes and functions related to atomic data, such as properties of atomic species.

248
src/composition/include/fourdst/composition/elements.h Normal file
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@@ -0,0 +1,248 @@
#pragma once
#include <unordered_map>
#include <cstdint>
#include <string>
namespace fourdst::atomic {
static const std::unordered_map<uint8_t, std::string> element_symbol_map = {
{1u, "H"},
{2u, "He"},
{3u, "Li"},
{4u, "Be"},
{5u, "B"},
{6u, "C"},
{7u, "N"},
{8u, "O"},
{9u, "F"},
{10u, "Ne"},
{11u, "Na"},
{12u, "Mg"},
{13u, "Al"},
{14u, "Si"},
{15u, "P"},
{16u, "S"},
{17u, "Cl"},
{18u, "Ar"},
{19u, "K"},
{20u, "Ca"},
{21u, "Sc"},
{22u, "Ti"},
{23u, "V"},
{24u, "Cr"},
{25u, "Mn"},
{26u, "Fe"},
{27u, "Co"},
{28u, "Ni"},
{29u, "Cu"},
{30u, "Zn"},
{31u, "Ga"},
{32u, "Ge"},
{33u, "As"},
{34u, "Se"},
{35u, "Br"},
{36u, "Kr"},
{37u, "Rb"},
{38u, "Sr"},
{39u, "Y"},
{40u, "Zr"},
{41u, "Nb"},
{42u, "Mo"},
{43u, "Tc"},
{44u, "Ru"},
{45u, "Rh"},
{46u, "Pd"},
{47u, "Ag"},
{48u, "Cd"},
{49u, "In"},
{50u, "Sn"},
{51u, "Sb"},
{52u, "Te"},
{53u, "I"},
{54u, "Xe"},
{55u, "Cs"},
{56u, "Ba"},
{57u, "La"},
{58u, "Ce"},
{59u, "Pr"},
{60u, "Nd"},
{61u, "Pm"},
{62u, "Sm"},
{63u, "Eu"},
{64u, "Gd"},
{65u, "Tb"},
{66u, "Dy"},
{67u, "Ho"},
{68u, "Er"},
{69u, "Tm"},
{70u, "Yb"},
{71u, "Lu"},
{72u, "Hf"},
{73u, "Ta"},
{74u, "W"},
{75u, "Re"},
{76u, "Os"},
{77u, "Ir"},
{78u, "Pt"},
{79u, "Au"},
{80u, "Hg"},
{81u, "Tl"},
{82u, "Pb"},
{83u, "Bi"},
{84u, "Po"},
{85u, "At"},
{86u, "Rn"},
{87u, "Fr"},
{88u, "Ra"},
{89u, "Ac"},
{90u, "Th"},
{91u, "Pa"},
{92u, "U"},
{93u, "Np"},
{94u, "Pu"},
{95u, "Am"},
{96u, "Cm"},
{97u, "Bk"},
{98u, "Cf"},
{99u, "Es"},
{100u, "Fm"},
{101u, "Md"},
{102u, "No"},
{103u, "Lr"},
{104u, "Rf"},
{105u, "Db"},
{106u, "Sg"},
{107u, "Bh"},
{108u, "Hs"},
{109u, "Mt"},
{110u, "Ds"},
{111u, "Rg"},
{112u, "Cn"},
{113u, "Nh"},
{114u, "Fl"},
{115u, "Mc"},
{116u, "Lv"},
{117u, "Ts"},
{118u, "Og"}
};
static const std::unordered_map<std::string, uint8_t> symbol_element_map = {
{"H", 1u},
{"He", 2u},
{"Li", 3u},
{"Be", 4u},
{"B", 5u},
{"C", 6u},
{"N", 7u},
{"O", 8u},
{"F", 9u},
{"Ne", 10u},
{"Na", 11u},
{"Mg", 12u},
{"Al", 13u},
{"Si", 14u},
{"P", 15u},
{"S", 16u},
{"Cl", 17u},
{"Ar", 18u},
{"K", 19u},
{"Ca", 20u},
{"Sc", 21u},
{"Ti", 22u},
{"V", 23u},
{"Cr", 24u},
{"Mn", 25u},
{"Fe", 26u},
{"Co", 27u},
{"Ni", 28u},
{"Cu", 29u},
{"Zn", 30u},
{"Ga", 31u},
{"Ge", 32u},
{"As", 33u},
{"Se", 34u},
{"Br", 35u},
{"Kr", 36u},
{"Rb", 37u},
{"Sr", 38u},
{"Y", 39u},
{"Zr", 40u},
{"Nb", 41u},
{"Mo", 42u},
{"Tc", 43u},
{"Ru", 44u},
{"Rh", 45u},
{"Pd", 46u},
{"Ag", 47u},
{"Cd", 48u},
{"In", 49u},
{"Sn", 50u},
{"Sb", 51u},
{"Te", 52u},
{"I", 53u},
{"Xe", 54u},
{"Cs", 55u},
{"Ba", 56u},
{"La", 57u},
{"Ce", 58u},
{"Pr", 59u},
{"Nd", 60u},
{"Pm", 61u},
{"Sm", 62u},
{"Eu", 63u},
{"Gd", 64u},
{"Tb", 65u},
{"Dy", 66u},
{"Ho", 67u},
{"Er", 68u},
{"Tm", 69u},
{"Yb", 70u},
{"Lu", 71u},
{"Hf", 72u},
{"Ta", 73u},
{"W", 74u},
{"Re", 75u},
{"Os", 76u},
{"Ir", 77u},
{"Pt", 78u},
{"Au", 79u},
{"Hg", 80u},
{"Tl", 81u},
{"Pb", 82u},
{"Bi", 83u},
{"Po", 84u},
{"At", 85u},
{"Rn", 86u},
{"Fr", 87u},
{"Ra", 88u},
{"Ac", 89u},
{"Th", 90u},
{"Pa", 91u},
{"U", 92u},
{"Np", 93u},
{"Pu", 94u},
{"Am", 95u},
{"Cm", 96u},
{"Bk", 97u},
{"Cf", 98u},
{"Es", 99u},
{"Fm", 100u},
{"Md", 101u},
{"No", 102u},
{"Lr", 103u},
{"Rf", 104u},
{"Db", 105u},
{"Sg", 106u},
{"Bh", 107u},
{"Hs", 108u},
{"Mt", 109u},
{"Ds", 110u},
{"Rg", 111u},
{"Cn", 112u},
{"Nh", 113u},
{"Fl", 114u},
{"Mc", 115u},
{"Lv", 116u},
{"Ts", 117u},
{"Og", 118u}
};
};

7
src/composition/include/fourdst/composition/species.h
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@@ -16,6 +16,7 @@
#include <string>
#include <limits> // Required for std::numeric_limits
#include "fourdst/composition/atomicSpecies.h"
#include "fourdst/composition/elements.h"
namespace fourdst::atomic {
static const Species n_1("n-1", "n", 1, 1, 0, 1, 0.0, "B-", 782.347, 609.8, "/2+*", "-=100", 1.0086649159, 0.00047);
@@ -7137,6 +7138,12 @@ namespace fourdst::atomic {
{"Og-294", Og_294},
{"Og-295", Og_295},
};
inline Species az_to_species(const int a, const int z) {
const std::string element_symbol = element_symbol_map.at(static_cast<uint8_t>(z));
const std::string species_symbol = element_symbol + "-" + std::to_string(a);
return species.at(species_symbol);
};
}; // namespace fourdst::atomic
#ifndef SERIF_SPECIES_N_1
#define SERIF_SPECIES_N_1

8
src/composition/meson.build
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@@ -45,6 +45,12 @@ composition_dep = declare_dependency(
composition_headers = files(
'include/fourdst/composition/composition.h',
'include/fourdst/composition/atomicSpecies.h',
'include/fourdst/composition/species.h'
'include/fourdst/composition/species.h',
'include/fourdst/composition/elements.h'
)
install_headers(composition_headers, subdir : 'fourdst/fourdst/composition')
composition_exception_headers = files(
'include/fourdst/composition/exceptions/exceptions_composition.h',
)
install_headers(composition_exception_headers, subdir : 'fourdst/fourdst/composition/exceptions')