diff --git a/assets/logo/logo.png b/assets/logo/logo.png new file mode 100644 index 0000000..a30072a Binary files /dev/null and b/assets/logo/logo.png differ diff --git a/assets/logo/logo.svg b/assets/logo/logo.svg new file mode 100644 index 0000000..99cbbad --- /dev/null +++ b/assets/logo/logo.svg @@ -0,0 +1,93 @@ + + + + + + + + + + + libcomposition + + + + + + + + diff --git a/docs/html/annotated.html b/docs/html/annotated.html index 26930cf..6d22133 100644 --- a/docs/html/annotated.html +++ b/docs/html/annotated.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/atomic_species_8h.html b/docs/html/atomic_species_8h.html index a265ac9..d7d5872 100644 --- a/docs/html/atomic_species_8h.html +++ b/docs/html/atomic_species_8h.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/atomic_species_8h_source.html b/docs/html/atomic_species_8h_source.html index d7805ea..d60e602 100644 --- a/docs/html/atomic_species_8h_source.html +++ b/docs/html/atomic_species_8h_source.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/classes.html b/docs/html/classes.html index 21a712e..5492e3d 100644 --- a/docs/html/classes.html +++ b/docs/html/classes.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/classfourdst_1_1composition_1_1_composition-members.html b/docs/html/classfourdst_1_1composition_1_1_composition-members.html index c5c2034..07e0c22 100644 --- a/docs/html/classfourdst_1_1composition_1_1_composition-members.html +++ b/docs/html/classfourdst_1_1composition_1_1_composition-members.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/classfourdst_1_1composition_1_1_composition.html b/docs/html/classfourdst_1_1composition_1_1_composition.html index d569d32..25fe878 100644 --- a/docs/html/classfourdst_1_1composition_1_1_composition.html +++ b/docs/html/classfourdst_1_1composition_1_1_composition.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
@@ -1959,7 +1959,7 @@ All species are in the fourdst/atomic
Exceptions
- +
exceptions::UnregisteredSymbolErrorif the isotope is not registered in the composition.
exceptions::InvalidAbundanceErrorif the molar abundance is negative.
exceptions::InvalidCompositionErrorif the molar abundance is negative.
@@ -2005,7 +2005,7 @@ All species are in the fourdst/atomic
Exceptions
- +
exceptions::UnregisteredSymbolErrorif any isotope is not registered in the composition.
exceptions::InvalidAbundanceErrorif any molar abundance is negative.
exceptions::InvalidCompositionErrorif any molar abundance is negative.
@@ -2051,7 +2051,7 @@ All species are in the fourdst/atomic - +
exceptions::UnknownSymbolErrorif any symbol is not in the atomic species database.
exceptions::UnregisteredSymbolErrorif any symbol is not in the composition.
exceptions::InvalidAbundanceErrorif any molar abundance is negative.
exceptions::InvalidCompositionErrorif any molar abundance is negative.
@@ -2095,7 +2095,7 @@ All species are in the fourdst/atomic - +
exceptions::UnknownSymbolErrorif the symbol is not in the atomic species database.
exceptions::UnregisteredSymbolErrorif the symbol is not in the composition.
exceptions::InvalidAbundanceErrorif the molar abundance is negative.
exceptions::InvalidCompositionErrorif the molar abundance is negative.
@@ -2138,7 +2138,7 @@ All species are in the fourdst/atomic
Exceptions
- +
exceptions::UnregisteredSymbolErrorif any isotope is not registered in the composition.
exceptions::InvalidAbundanceErrorif any molar abundance is negative.
exceptions::InvalidCompositionErrorif any molar abundance is negative.
@@ -2183,7 +2183,7 @@ All species are in the fourdst/atomic - +
exceptions::UnknownSymbolErrorif any symbol is not in the atomic species database.
exceptions::UnregisteredSymbolErrorif any symbol is not in the composition.
exceptions::InvalidAbundanceErrorif any molar abundance is negative.
exceptions::InvalidCompositionErrorif any molar abundance is negative.
diff --git a/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_composition_error-members.html b/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_composition_error-members.html index a6bf256..c2c65af 100644 --- a/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_composition_error-members.html +++ b/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_composition_error-members.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_composition_error.html b/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_composition_error.html index 02e606a..da5ce5c 100644 --- a/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_composition_error.html +++ b/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_composition_error.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error-members.html b/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error-members.html index 70d68af..02e8eb1 100644 --- a/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error-members.html +++ b/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error-members.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error.html b/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error.html index ba136ae..129c737 100644 --- a/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error.html +++ b/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error-members.html b/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error-members.html index 8901fd4..0c049f2 100644 --- a/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error-members.html +++ b/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error-members.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error.html b/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error.html index 9c9ff32..7bbfc4d 100644 --- a/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error.html +++ b/docs/html/classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/composition_8cpp.html b/docs/html/composition_8cpp.html index 1164752..a301520 100644 --- a/docs/html/composition_8cpp.html +++ b/docs/html/composition_8cpp.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/composition_8cpp_source.html b/docs/html/composition_8cpp_source.html index 85f73a3..2133dbd 100644 --- a/docs/html/composition_8cpp_source.html +++ b/docs/html/composition_8cpp_source.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/composition_8h.html b/docs/html/composition_8h.html index 3ddbe92..be9e1ab 100644 --- a/docs/html/composition_8h.html +++ b/docs/html/composition_8h.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/composition_8h_source.html b/docs/html/composition_8h_source.html index 8c443a1..1cc8d87 100644 --- a/docs/html/composition_8h_source.html +++ b/docs/html/composition_8h_source.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/dir_3c9efac6790a3720e63e1a08c00d11f2.html b/docs/html/dir_3c9efac6790a3720e63e1a08c00d11f2.html index fd85044..311e71c 100644 --- a/docs/html/dir_3c9efac6790a3720e63e1a08c00d11f2.html +++ b/docs/html/dir_3c9efac6790a3720e63e1a08c00d11f2.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/dir_425afc2e69e55565110382214454a15b.html b/docs/html/dir_425afc2e69e55565110382214454a15b.html index 6475b54..3254a72 100644 --- a/docs/html/dir_425afc2e69e55565110382214454a15b.html +++ b/docs/html/dir_425afc2e69e55565110382214454a15b.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/dir_49e56c817e5e54854c35e136979f97ca.html b/docs/html/dir_49e56c817e5e54854c35e136979f97ca.html index d616c10..6249723 100644 --- a/docs/html/dir_49e56c817e5e54854c35e136979f97ca.html +++ b/docs/html/dir_49e56c817e5e54854c35e136979f97ca.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/dir_68267d1309a1af8e8297ef4c3efbcdba.html b/docs/html/dir_68267d1309a1af8e8297ef4c3efbcdba.html index cb89acd..2caee21 100644 --- a/docs/html/dir_68267d1309a1af8e8297ef4c3efbcdba.html +++ b/docs/html/dir_68267d1309a1af8e8297ef4c3efbcdba.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/dir_88aa30610c51652b536406602eb05405.html b/docs/html/dir_88aa30610c51652b536406602eb05405.html index e475727..02c31d4 100644 --- a/docs/html/dir_88aa30610c51652b536406602eb05405.html +++ b/docs/html/dir_88aa30610c51652b536406602eb05405.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/dir_c34d5e8363cf0aa3fabc4f3fad3412a4.html b/docs/html/dir_c34d5e8363cf0aa3fabc4f3fad3412a4.html index 132b6eb..b616e3a 100644 --- a/docs/html/dir_c34d5e8363cf0aa3fabc4f3fad3412a4.html +++ b/docs/html/dir_c34d5e8363cf0aa3fabc4f3fad3412a4.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/dir_cb6fc2f7165eff3b2362b2440dfaea8e.html b/docs/html/dir_cb6fc2f7165eff3b2362b2440dfaea8e.html index 24dfaf6..b873644 100644 --- a/docs/html/dir_cb6fc2f7165eff3b2362b2440dfaea8e.html +++ b/docs/html/dir_cb6fc2f7165eff3b2362b2440dfaea8e.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/dir_e22a97de167fe22ecd13733f7a34b9f0.html b/docs/html/dir_e22a97de167fe22ecd13733f7a34b9f0.html index 0be530d..c980e90 100644 --- a/docs/html/dir_e22a97de167fe22ecd13733f7a34b9f0.html +++ b/docs/html/dir_e22a97de167fe22ecd13733f7a34b9f0.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/dir_f0fdd83dd0cb4aa6fd6a832374ae4f05.html b/docs/html/dir_f0fdd83dd0cb4aa6fd6a832374ae4f05.html index c47ae16..8b705ae 100644 --- a/docs/html/dir_f0fdd83dd0cb4aa6fd6a832374ae4f05.html +++ b/docs/html/dir_f0fdd83dd0cb4aa6fd6a832374ae4f05.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/doxygen_crawl.html b/docs/html/doxygen_crawl.html index ad370b1..dbcb3c3 100644 --- a/docs/html/doxygen_crawl.html +++ b/docs/html/doxygen_crawl.html @@ -142,6 +142,7 @@ + @@ -152,8 +153,8 @@ - + diff --git a/docs/html/exceptions__composition_8h.html b/docs/html/exceptions__composition_8h.html index 61a78ff..08fbd92 100644 --- a/docs/html/exceptions__composition_8h.html +++ b/docs/html/exceptions__composition_8h.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/exceptions__composition_8h_source.html b/docs/html/exceptions__composition_8h_source.html index 41663d1..3e32815 100644 --- a/docs/html/exceptions__composition_8h_source.html +++ b/docs/html/exceptions__composition_8h_source.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/files.html b/docs/html/files.html index a783ff3..b1650a2 100644 --- a/docs/html/files.html +++ b/docs/html/files.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/functions.html b/docs/html/functions.html index 5d0576e..1640b2c 100644 --- a/docs/html/functions.html +++ b/docs/html/functions.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/functions_func.html b/docs/html/functions_func.html index 7f19b7b..32be472 100644 --- a/docs/html/functions_func.html +++ b/docs/html/functions_func.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/functions_rela.html b/docs/html/functions_rela.html index 349311d..8579ee5 100644 --- a/docs/html/functions_rela.html +++ b/docs/html/functions_rela.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/functions_vars.html b/docs/html/functions_vars.html index 0048c19..7057e3b 100644 --- a/docs/html/functions_vars.html +++ b/docs/html/functions_vars.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/hierarchy.html b/docs/html/hierarchy.html index 12948ce..94a4ba5 100644 --- a/docs/html/hierarchy.html +++ b/docs/html/hierarchy.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/index.html b/docs/html/index.html index 0a6b9e8..d329918 100644 --- a/docs/html/index.html +++ b/docs/html/index.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
@@ -104,15 +104,17 @@ $(function(){initNavTree('index.html',''); initResizable(true); });

Introduction

-

libcomposition is a modern C++23 library designed for the creation, manipulation, and analysis of chemical compositions, with a focus on astrophysical applications. It provides a robust and user-friendly interface for handling material compositions defined by mass or number fractions.

+

libcomposition is a modern, C++23 library, for the creation, manipulation, and analysis of astrophysical chemical compositions. It provides a robust and type‑safe interface for assembling a set of isotopes together with their molar abundances and for deriving commonly used bulk properties (mass fractions, number fractions, canonical X/Y/Z, mean particle mass, and electron abundance). libcomposition is designed to be tighly integrated into SERiF and related projects such as GridFire.

Key Features

    -
  • Dual-Mode Operation: Natively supports compositions defined by mass fraction or number fraction.
    • -
  • Rich Atomic Database: Includes a comprehensive, header-only database of isotopic properties (mass, half-life, spin, etc.) generated from the AME2020 and NUBASE2020 evaluations.
    • -
  • Type Safety and Error Handling: Utilizes a clear exception hierarchy to report errors, such as using an unregistered isotope or accessing data from a non-validated composition.
    • -
  • Powerful Functionality: Core features include mixing, subsetting, and on-the-fly conversion between mass and number fractions.
    • -
  • Easy Integration: Designed for seamless integration with other projects using the Meson build system and pkg-config.
    • +
  • Type–Safe Species Representation: Strongly typed isotopes (fourdst::atomic::Species) generated from evaluated nuclear data (AME2020 / NUBASE2020).
    • +
  • Molar Abundance Core: Stores absolute molar abundances and derives all secondary quantities (mass / number fractions, mean particle mass, electron abundance) on demand, with internal caching.
    • +
  • Canonical Composition Support: Direct computation of canonical (X: Hydrogen, Y: Helium, Z: Metals) mass fractions via getCanonicalComposition().
    • +
  • Convenience Construction: Helper utilities for constructing compositions from a vector or set of mass fractions (buildCompositionFromMassFractions).
    • +
  • Deterministic Ordering: Species are always stored and iterated lightest→heaviest (ordering defined by atomic mass) enabling uniform vector interfaces.
    • +
  • Clear Exception Hierarchy: Explicit error signaling for invalid symbols, unregistered species, and inconsistent input data.
    • +
  • Meson + pkg-config Integration: Simple build, install, and consumption in external projects.

@@ -121,23 +123,203 @@ Installation

Build Steps

Setup the build directory:

-

The first step is to use meson to set up an out of source build. Note that this means that you can have multiple builds configured and cleanly seperated!

+

The first step is to use meson to set up an out of source build. Note that this means that you can have multiple builds configured and cleanly separated!

meson setup builddir

Compile the library:

-

meson by default uses ninja to compile so it should be very fast; however, gcc is very slow when compiling the species database so that migth take some time (clang tends to be very fast for this).

+

meson by default uses ninja to compile so it should be very fast; however, gcc is very slow when compiling the species database so that might take some time (clang tends to be very fast for this).

meson compile -C builddir

Install the library:

This will also install a pkg-config file!

sudo meson install -C builddir

Build Options

-

You can enable the generation of a pkg-config file during the setup step, which simplifies linking the library in other projects. by default this is true; it can be useful to disable this when using some build system orgestrator (such as meson-python).

+

You can enable the generation of a pkg-config file during the setup step, which simplifies linking the library in other projects. By default this is true; it can be useful to disable this when using some build system orchestrator (such as meson-python).

# Enable pkg-config file generation
meson setup builddir -Dpkg-config=true

Usage

-

+

Below are focused examples illustrating the current API. All examples assume headers are available via pkg-config or your include path.

+

+1. Constructing a Composition from Symbols

+
#include <iostream>
+
#include "fourdst/composition/composition.h"
+
+
int main() {
+
using namespace fourdst::composition;
+
+
// Register symbols upon construction (no molar abundances yet -> default 0.0)
+
Composition comp({"H-1", "He-4", "C-12"});
+
+
// Set molar abundances (absolute counts; they need not sum to 1.0)
+
comp.setMolarAbundance("H-1", 10.0);
+
comp.setMolarAbundance("He-4", 3.0);
+
comp.setMolarAbundance("C-12", 0.25);
+
+
// Query derived properties
+
double x_h1 = comp.getMassFraction("H-1");
+
double y_he4 = comp.getNumberFraction("He-4");
+
auto canon = comp.getCanonicalComposition(); // X, Y, Z mass fractions
+
+
std::cout << "H-1 mass fraction: " << x_h1 << "\n";
+
std::cout << "He-4 number fraction: " << y_he4 << "\n";
+
std::cout << canon << "\n"; // <CanonicalComposition: X=..., Y=..., Z=...>
+
}
+
fourdst::composition::Composition
Manages a collection of chemical species and their abundances.
Definition composition.h:97
+
fourdst::composition::Composition::setMolarAbundance
void setMolarAbundance(const std::string &symbol, const double &molar_abundance)
Sets the molar abundance for a given symbol.
Definition composition.cpp:529
+ +
fourdst::composition
Utilities and types for representing and manipulating chemical compositions.
+

+2. Constructing from Strongly Typed Species

+
#include <iostream>
+
#include "fourdst/composition/composition.h"
+
#include "fourdst/atomic/species.h"
+
+
int main() {
+
using namespace fourdst::composition;
+
using namespace fourdst::atomic;
+
+
// Build directly from species constants
+
Composition comp(std::vector<Species>{H_1, He_4, O_16});
+
+
comp.setMolarAbundance(H_1, 5.0);
+
comp.setMolarAbundance(He_4, 2.5);
+
comp.setMolarAbundance(O_16, 0.1);
+
+
std::cout << "Mean particle mass: " << comp.getMeanParticleMass() << " g/mol\n";
+
std::cout << "Electron abundance (Ye): " << comp.getElectronAbundance() << "\n";
+
}
+
fourdst::atomic
Contains canonical information about atomic species and elements used by 4D-STAR.
+
fourdst::atomic::H_1
static const Species H_1("H-1", "H", -1, 0, 1, 1, 0.0, "B-", std::numeric_limits< double >::quiet_NaN(), std::numeric_limits< double >::infinity(), "/2+*", "S=99.9855 78", 1.007825031898, 1.4e-05)
+
fourdst::atomic::He_4
static const Species He_4("He-4", "He", 0, 2, 2, 4, 7073.9156, "B-", -22898.274, std::numeric_limits< double >::infinity(), "+", "S=99.9998 2", 4.00260325413, 0.00016)
+
fourdst::atomic::O_16
static const Species O_16("O-16", "O", 0, 8, 8, 16, 7976.2072, "B-", -15412.184, std::numeric_limits< double >::infinity(), "+", "S=99.757 11", 15.99491461926, 0.00032)
+ +

+3. Building from Mass Fractions (Helper Utility)

+
#include <iostream>
+
#include "fourdst/composition/utils.h"
+
+
int main() {
+
using namespace fourdst::composition;
+
+
std::vector<std::string> symbols = {"H-1", "He-4", "C-12"};
+
std::vector<double> mf = {0.70, 0.28, 0.02}; // Must sum to ~1 within tolerance
+
+
Composition comp = buildCompositionFromMassFractions(symbols, mf);
+
+
auto canon = comp.getCanonicalComposition();
+
std::cout << canon << "\n";
+
}
+
fourdst::composition::Composition::getCanonicalComposition
CanonicalComposition getCanonicalComposition() const
Compute the canonical composition (X, Y, Z) of the composition.
Definition composition.cpp:330
+
fourdst::composition::buildCompositionFromMassFractions
Composition buildCompositionFromMassFractions(const std::vector< std::string > &symbols, const std::vector< double > &massFractions)
Build a Composition object from symbols and their corresponding mass fractions.
Definition utils.cpp:74
+ +

+4. Iterating and Sorted Vector Interfaces

+
#include <iostream>
+
#include "fourdst/composition/composition.h"
+
+
int main() {
+
using namespace fourdst::composition;
+
+
Composition comp({"H-1", "C-12", "He-4"}); // Internally sorted by mass (H < He < C)
+
comp.setMolarAbundance({"H-1", "He-4", "C-12"}, {10.0, 3.0, 0.25});
+
+
// Ordered iteration (lightest -> heaviest)
+
for (const auto &[sp, y] : comp) {
+
std::cout << sp << ": molar = " << y << "\n";
+
}
+
+
// Vector access (index corresponds to ordering by atomic mass)
+
auto molarVec = comp.getMolarAbundanceVector();
+
auto massVec = comp.getMassFractionVector();
+
+
size_t idx_he4 = comp.getSpeciesIndex("He-4");
+
std::cout << "He-4 index: " << idx_he4 << ", molar abundance at index: " << molarVec[idx_he4] << "\n";
+
}
+

+5. Accessing Specific Derived Quantities

+
// Assume 'comp' is already populated.
+
+
double mf_c12 = comp.getMassFraction("C-12");
+
double nf_c12 = comp.getNumberFraction("C-12");
+
double mol_c12 = comp.getMolarAbundance("C-12");
+
double meanA = comp.getMeanParticleMass();
+
double Ye = comp.getElectronAbundance();
+
auto canon = comp.getCanonicalComposition();
+

+6. Exception Handling Examples

+
#include <iostream>
+
#include "fourdst/composition/composition.h"
+
#include "fourdst/composition/exceptions/exceptions_composition.h"
+
+
int main() {
+
using namespace fourdst::composition;
+
using namespace fourdst::composition::exceptions;
+
+
Composition comp;
+
+
try {
+
// Unknown symbol (not in species database)
+
comp.registerSymbol("Xx-999");
+
} catch (const UnknownSymbolError &e) {
+
std::cerr << "Caught UnknownSymbolError: " << e.what() << "\n";
+
}
+
+
comp.registerSymbol("H-1");
+
try {
+
// Unregistered symbol used in a setter
+
comp.setMolarAbundance("He-4", 1.0); // He-4 not registered yet
+
} catch (const UnregisteredSymbolError &e) {
+
std::cerr << "Caught UnregisteredSymbolError: " << e.what() << "\n";
+
}
+
+
comp.registerSymbol("He-4");
+
try {
+
comp.setMolarAbundance("H-1", -3.0);
+
} catch (const InvalidCompositionError &e) {
+
std::cerr << "Caught InvalidCompositionError: " << e.what() << "\n";
+
}
+
+
// Mass fraction construction validation
+
try {
+
Composition bad = buildCompositionFromMassFractions({"H-1", "He-4"}, {0.6, 0.5}); // sums to 1.1
+
} catch (const InvalidCompositionError &e) {
+
std::cerr << "Caught InvalidCompositionError: " << e.what() << "\n";
+
}
+
}
+
fourdst::composition::Composition::registerSymbol
void registerSymbol(const std::string &symbol)
Registers a new symbol for inclusion in the composition.
Definition composition.cpp:178
+
fourdst::composition::exceptions::CompositionError::what
const char * what() const noexcept override
Returns the error message.
Definition exceptions_composition.h:32
+
fourdst::composition::exceptions::InvalidCompositionError
Exception thrown when a composition is in an invalid or inconsistent state.
Definition exceptions_composition.h:41
+
fourdst::composition::exceptions::SpeciesError::what
const char * what() const noexcept override
Definition exceptions_composition.h:66
+
fourdst::composition::exceptions::UnknownSymbolError
Exception thrown when an unknown symbol is encountered.
Definition exceptions_composition.h:77
+
fourdst::composition::exceptions::UnregisteredSymbolError
Exception thrown when a symbol is used that has not been registered.
Definition exceptions_composition.h:51
+
exceptions_composition.h
+ +
+

+Possible Exception States

+

The library surfaces errors through a focused hierarchy in fourdst::composition::exceptions:

+ + + + + + + + + + + +
Exception Type When It Occurs
UnknownSymbolError A string symbol does not correspond to any known isotope in the compiled species database.
UnregisteredSymbolError A valid species/symbol is used before being registered with a Composition instance.
InvalidCompositionError Construction from mass fractions fails validation (sum deviates from unity beyond tolerance) or canonical (X+Y+Z) check fails.
CompositionError Base class; may be thrown for generic composition-level issues (e.g. negative abundances via the documented InvalidAbundanceError contract).
+

Recommended patterns:

    +
  • Validate externally provided symbol lists before calling bulk registration.
    • +
  • Use species‑based overloads (strongly typed) where possible for slightly lower overhead (no symbol resolution).
    • +
  • Wrap construction from mass fractions in a try/catch to surface normalization issues early.
    • +
+
+

+Linking and Integration

+

Linking with pkg-config

If you installed libcomposition with the pkg-config option enabled, you can get the necessary compiler and linker flags easily:

# Get compiler flags (include paths)
@@ -146,158 +328,28 @@ Linking with pkg-config
# Get linker flags (library paths and names)
pkg-config --libs fourdst_composition

Example compilation command:

g++ my_app.cpp $(pkg-config --cflags --libs fourdst_composition) -o my_app
-

-C++ Usage Examples

-

-1. Basic Mass Fraction Composition

-

The most common use case is defining a composition by mass fractions (X, Y, Z).

-
#include <iostream>
-
#include "fourdst/composition/composition.h"
-
-
int main() {
-
// 1. Create a composition object
-
fourdst::composition::Composition comp;
-
-
// 2. Register the symbols you want to use
-
comp.registerSymbol("H-1");
-
comp.registerSymbol("He-4");
-
-
// 3. Set their mass fractions
-
comp.setMassFraction("H-1", 0.75);
-
comp.setMassFraction("He-4", 0.25);
-
-
// 4. Finalize the composition to validate it and compute global properties
-
if (comp.finalize()) {
-
std::cout << "Composition finalized successfully!" << std::endl;
-
std::cout << "H-1 Mass Fraction: " << comp.getMassFraction("H-1") << std::endl;
-
std::cout << "Mean Particle Mass: " << comp.getMeanParticleMass() << " g/mol" << std::endl;
-
} else {
-
std::cerr << "Failed to finalize composition." << std::endl;
-
}
-
-
return 0;
-
}
-
fourdst::composition::Composition
Manages a collection of chemical species and their abundances.
Definition composition.h:97
-
fourdst::composition::Composition::registerSymbol
void registerSymbol(const std::string &symbol)
Registers a new symbol for inclusion in the composition.
Definition composition.cpp:178
-
fourdst::composition::Composition::getMassFraction
std::unordered_map< atomic::Species, double > getMassFraction() const noexcept override
Gets the mass fractions of all species in the composition.
Definition composition.cpp:251
-
fourdst::composition::Composition::getMeanParticleMass
double getMeanParticleMass() const noexcept override
Compute the mean particle mass of the composition.
Definition composition.cpp:311
- -

-2. Number Fraction Composition and Mode Switching

-

The library can also work with number (mole) fractions and switch between modes.

-
#include "fourdst/composition/composition.h"
-
#include "fourdst/composition/exceptions/exceptions_composition.h"
-
-
void number_fraction_example() {
-
fourdst::composition::Composition comp;
-
-
// Register symbols in number fraction mode
-
comp.registerSymbol("H-1", false); // massFracMode = false
-
comp.registerSymbol("He-4", false);
-
-
comp.setNumberFraction("H-1", 0.9);
-
comp.setNumberFraction("He-4", 0.1);
-
-
if (comp.finalize()) {
-
// We can get number fractions directly
-
std::cout << "He-4 Number Fraction: " << comp.getNumberFraction("He-4") << std::endl;
-
-
// Or get the equivalent mass fraction
-
std::cout << "He-4 Mass Fraction: " << comp.getMassFraction("He-4") << std::endl;
-
-
// Switch the entire composition to mass fraction mode
-
comp.setCompositionMode(true); // true for mass fraction mode
-
-
// Now, getting the mass fraction is a direct lookup
-
std::cout << "He-4 Mass Fraction (after mode switch): " << comp.getMassFraction("He-4") << std::endl;
-
}
-
}
-
fourdst::composition::Composition::getNumberFraction
double getNumberFraction(const std::string &symbol) const override
Gets the number fraction for a given symbol. See the overload for species-based lookup for more detai...
Definition composition.cpp:260
-
exceptions_composition.h
-

-3. Mixing Two Compositions

-

You can easily mix two compositions. The library handles the union of all species.

-
#include "fourdst/composition/composition.h"
-
-
void mixing_example() {
-
// Composition 1: Pure Hydrogen
-
fourdst::composition::Composition comp1({"H-1"}, {1.0});
-
-
// Composition 2: Pure Helium
-
fourdst::composition::Composition comp2({"He-4"}, {1.0});
-
-
// Mix them with a 50/50 ratio using the '+' operator
-
fourdst::composition::Composition mixed = comp1 + comp2;
-
-
// Mix them with a 75/25 ratio using the mix() method
-
// 0.75 of comp1, 0.25 of comp2
-
fourdst::composition::Composition mixed2 = comp1.mix(comp2, 0.75);
-
-
std::cout << "50/50 Mix H-1: " << mixed.getMassFraction("H-1") << std::endl; // -> 0.5
-
std::cout << "75/25 Mix H-1: " << mixed2.getMassFraction("H-1") << std::endl; // -> 0.75
-
}
-

-4. Error Handling

-

The library uses exceptions to report errors. Always wrap calls in a try-catch block for robust code.

-
#include "fourdst/composition/composition.h"
-
#include "fourdst/composition/exceptions/exceptions_composition.h"
-
-
void error_example() {
-
fourdst::composition::Composition comp;
-
comp.registerSymbol("H-1");
-
comp.setMassFraction("H-1", 1.0);
-
-
try {
-
// This will throw, because the composition is not finalized yet.
-
double mass = comp.getMassFraction("H-1");
-
} catch (const fourdst::composition::exceptions::CompositionNotFinalizedError& e) {
-
std::cerr << "Caught expected error: " << e.what() << std::endl;
-
}
-
-
try {
-
// This will throw, because "Li-6" was never registered.
-
comp.setMassFraction("Li-6", 0.1);
-
} catch (const fourdst::composition::exceptions::UnregisteredSymbolError& e) {
-
std::cerr << "Caught expected error: " << e.what() << std::endl;
-
}
-
}
-
fourdst::composition::exceptions::CompositionError::what
const char * what() const noexcept override
Returns the error message.
Definition exceptions_composition.h:32
-
fourdst::composition::exceptions::UnregisteredSymbolError
Exception thrown when a symbol is used that has not been registered.
Definition exceptions_composition.h:51
-

-5. Accessing Atomic Data

-

You can directly access the static database of all known species.

-
#include "fourdst/composition/species.h" // Provides static instances like H_1
-
#include "fourdst/composition/atomicSpecies.h" // Provides the main 'species' map
-
-
void data_example() {
-
// Access via the map
-
const auto& fe56 = fourdst::atomic::species.at("Fe-56");
-
std::cout << "Fe-56 mass: " << fe56->mass() << std::endl;
-
-
// Access via the static instance
-
std::cout << "H-1 spin: " << fourdst::atomic::H_1.spin() << std::endl;
-
std::cout << "F-18 half-life: " << fourdst::atomic::F_18.halfLife() << " s" << std::endl;
-
}
-
fourdst::atomic::F_18
static const Species F_18("F-18", "F", 0, 9, 9, 18, 7631.6383, "B-", -4444.5049, 6584.04, "+", "+=100", 18.000937324, 0.497)
-
fourdst::atomic::species
static const std::unordered_map< std::string, const Species & > species
Map of species names to their corresponding Species objects.
Definition species.h:3579
-
fourdst::atomic::H_1
static const Species H_1("H-1", "H", -1, 0, 1, 1, 0.0, "B-", std::numeric_limits< double >::quiet_NaN(), std::numeric_limits< double >::infinity(), "/2+*", "S=99.9855 78", 1.007825031898, 1.4e-05)
-

-Testing

-

libcomposition is tested using the GoogleTest framework. The test suite provides high coverage of the library's functionality.

-

-Test Coverage Includes:

+

+API Reference

+

For a complete list of all classes, methods, and functions, see the Namespaces and Classes sections of this generated documentation.

    -
  • Atomic Data Validation: Spot checks on isotopic properties (mass, half-life, spin) for a wide range of elements to ensure the underlying data files are parsed and represented correctly.
    • -
  • Core Composition Workflow: Verification of object construction, symbol registration (for both valid and invalid symbols), and the complete workflow of setting and getting both mass and number fractions.
    • -
  • Finalization Logic: Ensures that finalize() is a required step before querying data. Tests the validation logic for compositions that sum to 1.0 and the auto-normalization feature (finalize(true)).
    • -
  • Advanced Features: Dedicated tests for mix(), subset(), setCompositionMode(), and the calculation of derived quantities like getMolarAbundance() and getMeanAtomicNumber().
    • -
  • Exception Handling: Confirms that invalid operations (e.g., using an unregistered symbol, mixing un-finalized compositions) correctly throw exceptions from the fourdst::composition::exceptions hierarchy.
    • +
  • Namespace overview: fourdst::composition, fourdst::atomic
    • +
  • Core classes: fourdst::composition::Composition, fourdst::composition::CompositionAbstract
    • +
  • Helper utilities: buildCompositionFromMassFractions
    • +
  • Exception hierarchy: fourdst::composition::exceptions
-

-API Reference

-

For a complete list of all classes, methods, and functions, please see the **Namespaces** and **Classes** sections of this documentation.

+

+Testing Overview

+

The test suite (GoogleTest) exercises:

    +
  • Species database integrity (selected property spot checks).
    • +
  • Registration and abundance setting (symbols vs species overloads).
    • +
  • Mass fraction utility construction and validation tolerances.
    • +
  • Canonical composition correctness (X + Y + Z ≈ 1.0).
    • +
  • Vector interface ordering and index lookup consistency.
    • +
  • Exception pathways for unknown/unregistered symbols and invalid compositions.
    • +
+

Use tolerances (e.g. 1e-12–1e-14) when comparing floating‑point derived quantities in custom tests.

diff --git a/docs/html/index.js b/docs/html/index.js index 02cb48e..4cd5758 100644 --- a/docs/html/index.js +++ b/docs/html/index.js @@ -3,6 +3,8 @@ var index = [ "Introduction", "index.html#intro_sec", null ], [ "Installation", "index.html#install_sec", null ], [ "Usage", "index.html#usage_sec", null ], - [ "Testing", "index.html#test_sec", null ], - [ "API Reference", "index.html#api_sec", null ] + [ "Possible Exception States", "index.html#exceptions_sec", null ], + [ "Linking and Integration", "index.html#api_sec", null ], + [ "API Reference", "index.html#api_ref_sec", null ], + [ "Testing Overview", "index.html#test_sec", null ] ]; \ No newline at end of file diff --git a/docs/html/mainpage_8md.html b/docs/html/mainpage_8md.html index 3fed386..95ce12a 100644 --- a/docs/html/mainpage_8md.html +++ b/docs/html/mainpage_8md.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacefourdst.html b/docs/html/namespacefourdst.html index 3ec7207..ff0916f 100644 --- a/docs/html/namespacefourdst.html +++ b/docs/html/namespacefourdst.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacefourdst_1_1atomic.html b/docs/html/namespacefourdst_1_1atomic.html index 77efee5..4d00a19 100644 --- a/docs/html/namespacefourdst_1_1atomic.html +++ b/docs/html/namespacefourdst_1_1atomic.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacefourdst_1_1composition.html b/docs/html/namespacefourdst_1_1composition.html index 710492e..45e3f54 100644 --- a/docs/html/namespacefourdst_1_1composition.html +++ b/docs/html/namespacefourdst_1_1composition.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacefourdst_1_1composition_1_1exceptions.html b/docs/html/namespacefourdst_1_1composition_1_1exceptions.html index 313fd75..687d513 100644 --- a/docs/html/namespacefourdst_1_1composition_1_1exceptions.html +++ b/docs/html/namespacefourdst_1_1composition_1_1exceptions.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers.html b/docs/html/namespacemembers.html index a707330..53cbbc0 100644 --- a/docs/html/namespacemembers.html +++ b/docs/html/namespacemembers.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_b.html b/docs/html/namespacemembers_b.html index 45708f4..af8cd23 100644 --- a/docs/html/namespacemembers_b.html +++ b/docs/html/namespacemembers_b.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_c.html b/docs/html/namespacemembers_c.html index bf96f63..f506d6c 100644 --- a/docs/html/namespacemembers_c.html +++ b/docs/html/namespacemembers_c.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_d.html b/docs/html/namespacemembers_d.html index d5fe9ed..b2d5d4a 100644 --- a/docs/html/namespacemembers_d.html +++ b/docs/html/namespacemembers_d.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_e.html b/docs/html/namespacemembers_e.html index a72ceaf..7d7bb5a 100644 --- a/docs/html/namespacemembers_e.html +++ b/docs/html/namespacemembers_e.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_f.html b/docs/html/namespacemembers_f.html index cb9517a..9b8e930 100644 --- a/docs/html/namespacemembers_f.html +++ b/docs/html/namespacemembers_f.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func.html b/docs/html/namespacemembers_func.html index 4ff05a5..314e4b0 100644 --- a/docs/html/namespacemembers_func.html +++ b/docs/html/namespacemembers_func.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_b.html b/docs/html/namespacemembers_func_b.html index a1b27ef..72fe675 100644 --- a/docs/html/namespacemembers_func_b.html +++ b/docs/html/namespacemembers_func_b.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_c.html b/docs/html/namespacemembers_func_c.html index 30eee07..7a12be8 100644 --- a/docs/html/namespacemembers_func_c.html +++ b/docs/html/namespacemembers_func_c.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_d.html b/docs/html/namespacemembers_func_d.html index a6659d0..e34059a 100644 --- a/docs/html/namespacemembers_func_d.html +++ b/docs/html/namespacemembers_func_d.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_e.html b/docs/html/namespacemembers_func_e.html index 7024802..28dbec5 100644 --- a/docs/html/namespacemembers_func_e.html +++ b/docs/html/namespacemembers_func_e.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_f.html b/docs/html/namespacemembers_func_f.html index 833aadf..ea66c9a 100644 --- a/docs/html/namespacemembers_func_f.html +++ b/docs/html/namespacemembers_func_f.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_g.html b/docs/html/namespacemembers_func_g.html index 3a64851..9ceb2eb 100644 --- a/docs/html/namespacemembers_func_g.html +++ b/docs/html/namespacemembers_func_g.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_h.html b/docs/html/namespacemembers_func_h.html index 59c3d35..660bc87 100644 --- a/docs/html/namespacemembers_func_h.html +++ b/docs/html/namespacemembers_func_h.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_i.html b/docs/html/namespacemembers_func_i.html index accd92e..de98424 100644 --- a/docs/html/namespacemembers_func_i.html +++ b/docs/html/namespacemembers_func_i.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_k.html b/docs/html/namespacemembers_func_k.html index 6aea25c..8b7709e 100644 --- a/docs/html/namespacemembers_func_k.html +++ b/docs/html/namespacemembers_func_k.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_l.html b/docs/html/namespacemembers_func_l.html index bd5764c..b78d072 100644 --- a/docs/html/namespacemembers_func_l.html +++ b/docs/html/namespacemembers_func_l.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_m.html b/docs/html/namespacemembers_func_m.html index 717639b..5bcedcd 100644 --- a/docs/html/namespacemembers_func_m.html +++ b/docs/html/namespacemembers_func_m.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_n.html b/docs/html/namespacemembers_func_n.html index f910969..1ed1409 100644 --- a/docs/html/namespacemembers_func_n.html +++ b/docs/html/namespacemembers_func_n.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_o.html b/docs/html/namespacemembers_func_o.html index f230f53..62303f6 100644 --- a/docs/html/namespacemembers_func_o.html +++ b/docs/html/namespacemembers_func_o.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_p.html b/docs/html/namespacemembers_func_p.html index cb7f027..8770db0 100644 --- a/docs/html/namespacemembers_func_p.html +++ b/docs/html/namespacemembers_func_p.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_r.html b/docs/html/namespacemembers_func_r.html index b369314..667c6ca 100644 --- a/docs/html/namespacemembers_func_r.html +++ b/docs/html/namespacemembers_func_r.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_s.html b/docs/html/namespacemembers_func_s.html index 76ce4ce..ae99a3e 100644 --- a/docs/html/namespacemembers_func_s.html +++ b/docs/html/namespacemembers_func_s.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_t.html b/docs/html/namespacemembers_func_t.html index 1a1659d..764d09b 100644 --- a/docs/html/namespacemembers_func_t.html +++ b/docs/html/namespacemembers_func_t.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_u.html b/docs/html/namespacemembers_func_u.html index 52c4f8c..3f77955 100644 --- a/docs/html/namespacemembers_func_u.html +++ b/docs/html/namespacemembers_func_u.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_v.html b/docs/html/namespacemembers_func_v.html index 2b71be4..761b363 100644 --- a/docs/html/namespacemembers_func_v.html +++ b/docs/html/namespacemembers_func_v.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_w.html b/docs/html/namespacemembers_func_w.html index 4472b5f..0be68f7 100644 --- a/docs/html/namespacemembers_func_w.html +++ b/docs/html/namespacemembers_func_w.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_x.html b/docs/html/namespacemembers_func_x.html index 52fa31e..80c81ef 100644 --- a/docs/html/namespacemembers_func_x.html +++ b/docs/html/namespacemembers_func_x.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_y.html b/docs/html/namespacemembers_func_y.html index 2ac6e2a..b12b250 100644 --- a/docs/html/namespacemembers_func_y.html +++ b/docs/html/namespacemembers_func_y.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_func_z.html b/docs/html/namespacemembers_func_z.html index 33f8832..536c433 100644 --- a/docs/html/namespacemembers_func_z.html +++ b/docs/html/namespacemembers_func_z.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_g.html b/docs/html/namespacemembers_g.html index ded288a..74be94c 100644 --- a/docs/html/namespacemembers_g.html +++ b/docs/html/namespacemembers_g.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_h.html b/docs/html/namespacemembers_h.html index 3a1a50b..3899fcb 100644 --- a/docs/html/namespacemembers_h.html +++ b/docs/html/namespacemembers_h.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_i.html b/docs/html/namespacemembers_i.html index ed764f7..aa0ab4c 100644 --- a/docs/html/namespacemembers_i.html +++ b/docs/html/namespacemembers_i.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_k.html b/docs/html/namespacemembers_k.html index 857acd9..af2922d 100644 --- a/docs/html/namespacemembers_k.html +++ b/docs/html/namespacemembers_k.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_l.html b/docs/html/namespacemembers_l.html index fbb3acc..36ef2a9 100644 --- a/docs/html/namespacemembers_l.html +++ b/docs/html/namespacemembers_l.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_m.html b/docs/html/namespacemembers_m.html index f703e90..a79c2c0 100644 --- a/docs/html/namespacemembers_m.html +++ b/docs/html/namespacemembers_m.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_n.html b/docs/html/namespacemembers_n.html index 8c7d438..5d7d693 100644 --- a/docs/html/namespacemembers_n.html +++ b/docs/html/namespacemembers_n.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_o.html b/docs/html/namespacemembers_o.html index 61322f3..1748b31 100644 --- a/docs/html/namespacemembers_o.html +++ b/docs/html/namespacemembers_o.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_p.html b/docs/html/namespacemembers_p.html index 18d1ece..2880672 100644 --- a/docs/html/namespacemembers_p.html +++ b/docs/html/namespacemembers_p.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_r.html b/docs/html/namespacemembers_r.html index 06db92a..3de3cf6 100644 --- a/docs/html/namespacemembers_r.html +++ b/docs/html/namespacemembers_r.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_s.html b/docs/html/namespacemembers_s.html index d0ffcd7..c65f929 100644 --- a/docs/html/namespacemembers_s.html +++ b/docs/html/namespacemembers_s.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_t.html b/docs/html/namespacemembers_t.html index 5a5c9fa..9f86a29 100644 --- a/docs/html/namespacemembers_t.html +++ b/docs/html/namespacemembers_t.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_u.html b/docs/html/namespacemembers_u.html index 98a6918..4ca1993 100644 --- a/docs/html/namespacemembers_u.html +++ b/docs/html/namespacemembers_u.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_v.html b/docs/html/namespacemembers_v.html index 2268a34..033de1b 100644 --- a/docs/html/namespacemembers_v.html +++ b/docs/html/namespacemembers_v.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_vars.html b/docs/html/namespacemembers_vars.html index b972a93..d28175f 100644 --- a/docs/html/namespacemembers_vars.html +++ b/docs/html/namespacemembers_vars.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_w.html b/docs/html/namespacemembers_w.html index 3f0be26..c19cf7c 100644 --- a/docs/html/namespacemembers_w.html +++ b/docs/html/namespacemembers_w.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_x.html b/docs/html/namespacemembers_x.html index 07b5e7c..5a7383b 100644 --- a/docs/html/namespacemembers_x.html +++ b/docs/html/namespacemembers_x.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_y.html b/docs/html/namespacemembers_y.html index 08f4f87..e11c3cd 100644 --- a/docs/html/namespacemembers_y.html +++ b/docs/html/namespacemembers_y.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespacemembers_z.html b/docs/html/namespacemembers_z.html index 58a15a0..527515f 100644 --- a/docs/html/namespacemembers_z.html +++ b/docs/html/namespacemembers_z.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/namespaces.html b/docs/html/namespaces.html index ec93808..8f63196 100644 --- a/docs/html/namespaces.html +++ b/docs/html/namespaces.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/navtreedata.js b/docs/html/navtreedata.js index ce90e98..6821c72 100644 --- a/docs/html/navtreedata.js +++ b/docs/html/navtreedata.js @@ -55,21 +55,21 @@ var NAVTREE = var NAVTREEINDEX = [ "annotated.html", -"namespacefourdst_1_1atomic.html#a03a3455a9fbf467e083b4d181fd3a66b", -"namespacefourdst_1_1atomic.html#a147ebeca22af8afb298c2f86a7f3d9a5", -"namespacefourdst_1_1atomic.html#a26d7e4060c827ae1247071b6057ce32a", -"namespacefourdst_1_1atomic.html#a37c70dd2246cc55cf760d79980527ccf", -"namespacefourdst_1_1atomic.html#a49e0c81eb82aed271520aa64688622c2", -"namespacefourdst_1_1atomic.html#a5ace19ce1e1a5756a7507a1558d9d7de", -"namespacefourdst_1_1atomic.html#a6d160f97df3dd02f17f129985cc4f938", -"namespacefourdst_1_1atomic.html#a7f7d3f9c3f42f2a340f0572a272cdf01", -"namespacefourdst_1_1atomic.html#a9287ae638bb0efb8f869498ec516dab0", -"namespacefourdst_1_1atomic.html#aa5a41ee0ba7e6f1b908dabb5613e4821", -"namespacefourdst_1_1atomic.html#ab7fa0c38e21db5f5ba619cdf254f3b86", -"namespacefourdst_1_1atomic.html#acae2c71e81f09ab2766a0b95ae8bceca", -"namespacefourdst_1_1atomic.html#adc972fd5f70e033ca91884c7db56dde0", -"namespacefourdst_1_1atomic.html#aeeb52d05d7ff2c61dcc77cf65147bd11", -"namespacefourdst_1_1atomic.html#aff24b7eb6aca847fdcc211a5d05aebea" +"namespacefourdst_1_1atomic.html#a039a79b2a13ccff0795215eb0ec794c7", +"namespacefourdst_1_1atomic.html#a1455845489486b17a5ca939804d87767", +"namespacefourdst_1_1atomic.html#a26bda8d58e97646f2444ecd25435dc51", +"namespacefourdst_1_1atomic.html#a37a5815a4b0c5a3c6c79fd9f7c35af96", +"namespacefourdst_1_1atomic.html#a49ccc6148f428740441ae0648cffbcce", +"namespacefourdst_1_1atomic.html#a5aad0953a2d294df08c82601a502318f", +"namespacefourdst_1_1atomic.html#a6d07cf2386e3f335d963a1305b7d5195", +"namespacefourdst_1_1atomic.html#a7f5c79c8c5fca4add0459aa8a1e98986", +"namespacefourdst_1_1atomic.html#a92784ae5a0a0572170bcfb2efb83ea71", +"namespacefourdst_1_1atomic.html#aa50fd2680c31f51f0513c25e011a00c5", +"namespacefourdst_1_1atomic.html#ab7d43617ac909ce1cb5211e9a2431487", +"namespacefourdst_1_1atomic.html#acad30ec13d13b0b52e5205c52d215578", +"namespacefourdst_1_1atomic.html#adc6037c659fd0a11fa6b2a39616391c8", +"namespacefourdst_1_1atomic.html#aee9aa6ef52f47aa3ad44053dab94be66", +"namespacefourdst_1_1atomic.html#afee59fcaa37f51796d8d134fed7d2850" ]; var SYNCONMSG = 'click to disable panel synchronization'; diff --git a/docs/html/navtreeindex0.js b/docs/html/navtreeindex0.js index 2c547b1..b192cf0 100644 --- a/docs/html/navtreeindex0.js +++ b/docs/html/navtreeindex0.js @@ -189,10 +189,12 @@ var NAVTREEINDEX0 = "hierarchy.html":[2,2], "index.html":[], "index.html":[0], +"index.html#api_ref_sec":[0,5], "index.html#api_sec":[0,4], +"index.html#exceptions_sec":[0,3], "index.html#install_sec":[0,1], "index.html#intro_sec":[0,0], -"index.html#test_sec":[0,3], +"index.html#test_sec":[0,6], "index.html#usage_sec":[0,2], "namespacefourdst.html":[1,0,0], "namespacefourdst_1_1atomic.html":[1,0,0,0], @@ -247,7 +249,5 @@ var NAVTREEINDEX0 = "namespacefourdst_1_1atomic.html#a038104a5b36aad3c2191121259310f04":[1,0,0,0,652], "namespacefourdst_1_1atomic.html#a0386b97393ebfd7c45e4734dd959c265":[1,0,0,0,3284], "namespacefourdst_1_1atomic.html#a0389d836c4facea1dfb53421d5363dfd":[1,0,0,0,1263], -"namespacefourdst_1_1atomic.html#a038c89510ad6dedb466845db9d60a9d5":[1,0,0,0,1541], -"namespacefourdst_1_1atomic.html#a039a79b2a13ccff0795215eb0ec794c7":[1,0,0,0,566], -"namespacefourdst_1_1atomic.html#a03a11a56471c248cabeae8c317fe80f7":[1,0,0,0,2384] +"namespacefourdst_1_1atomic.html#a038c89510ad6dedb466845db9d60a9d5":[1,0,0,0,1541] }; diff --git a/docs/html/navtreeindex1.js b/docs/html/navtreeindex1.js index 756cc1e..2c2aa92 100644 --- a/docs/html/navtreeindex1.js +++ b/docs/html/navtreeindex1.js @@ -1,5 +1,7 @@ var NAVTREEINDEX1 = { +"namespacefourdst_1_1atomic.html#a039a79b2a13ccff0795215eb0ec794c7":[1,0,0,0,566], +"namespacefourdst_1_1atomic.html#a03a11a56471c248cabeae8c317fe80f7":[1,0,0,0,2384], "namespacefourdst_1_1atomic.html#a03a3455a9fbf467e083b4d181fd3a66b":[1,0,0,0,3263], "namespacefourdst_1_1atomic.html#a03a6db1d5fef4c1991b6fb461b866afc":[1,0,0,0,3173], "namespacefourdst_1_1atomic.html#a03af30da57478f1b89888cd589a4acbf":[1,0,0,0,2861], @@ -247,7 +249,5 @@ var NAVTREEINDEX1 = "namespacefourdst_1_1atomic.html#a14031a52a2f4bb5c26ac41cdddb95b6d":[1,0,0,0,3179], "namespacefourdst_1_1atomic.html#a141515ef343c3c683a6f0659dfd01acf":[1,0,0,0,3417], "namespacefourdst_1_1atomic.html#a1426fead5010fb6ec412be04a03b2d46":[1,0,0,0,1591], -"namespacefourdst_1_1atomic.html#a1445671d1579291eaba37e08b0056b53":[1,0,0,0,2437], -"namespacefourdst_1_1atomic.html#a1455845489486b17a5ca939804d87767":[1,0,0,0,754], -"namespacefourdst_1_1atomic.html#a146e285b9666859480af25c4a60cc0f3":[1,0,0,0,3073] +"namespacefourdst_1_1atomic.html#a1445671d1579291eaba37e08b0056b53":[1,0,0,0,2437] }; diff --git a/docs/html/navtreeindex10.js b/docs/html/navtreeindex10.js index 7640bb6..6e6c8da 100644 --- a/docs/html/navtreeindex10.js +++ b/docs/html/navtreeindex10.js @@ -1,5 +1,7 @@ var NAVTREEINDEX10 = { +"namespacefourdst_1_1atomic.html#aa50fd2680c31f51f0513c25e011a00c5":[1,0,0,0,449], +"namespacefourdst_1_1atomic.html#aa55bed9c160d974e5425725bce813b11":[1,0,0,0,911], "namespacefourdst_1_1atomic.html#aa5a41ee0ba7e6f1b908dabb5613e4821":[1,0,0,0,2678], "namespacefourdst_1_1atomic.html#aa5a9be4d6806f7ac2fa37dd43b36530d":[1,0,0,0,1124], "namespacefourdst_1_1atomic.html#aa5b98a8acbe80cfc0183fb4361e0f5c9":[1,0,0,0,1185], @@ -247,7 +249,5 @@ var NAVTREEINDEX10 = "namespacefourdst_1_1atomic.html#ab794c6fad03d2029644d22ac96f53378":[1,0,0,0,2939], "namespacefourdst_1_1atomic.html#ab7c23eb8f8a2919be0e79ef0e9338be9":[1,0,0,0,319], "namespacefourdst_1_1atomic.html#ab7c2f6ed67e4dfabcc0e6a456f1fc074":[1,0,0,0,2446], -"namespacefourdst_1_1atomic.html#ab7c954618e0f39ceac80b689f309c270":[1,0,0,0,1795], -"namespacefourdst_1_1atomic.html#ab7d43617ac909ce1cb5211e9a2431487":[1,0,0,0,2651], -"namespacefourdst_1_1atomic.html#ab7f9934e978f5a8891b5f347904b5521":[1,0,0,0,943] +"namespacefourdst_1_1atomic.html#ab7c954618e0f39ceac80b689f309c270":[1,0,0,0,1795] }; diff --git a/docs/html/navtreeindex11.js b/docs/html/navtreeindex11.js index 7f61ef3..a8be049 100644 --- a/docs/html/navtreeindex11.js +++ b/docs/html/navtreeindex11.js @@ -1,5 +1,7 @@ var NAVTREEINDEX11 = { +"namespacefourdst_1_1atomic.html#ab7d43617ac909ce1cb5211e9a2431487":[1,0,0,0,2651], +"namespacefourdst_1_1atomic.html#ab7f9934e978f5a8891b5f347904b5521":[1,0,0,0,943], "namespacefourdst_1_1atomic.html#ab7fa0c38e21db5f5ba619cdf254f3b86":[1,0,0,0,2494], "namespacefourdst_1_1atomic.html#ab7fd4dd3e39a727d9e0445d71321dad2":[1,0,0,0,573], "namespacefourdst_1_1atomic.html#ab80a75834282efbe4d9781ba9e1ac114":[1,0,0,0,1412], @@ -247,7 +249,5 @@ var NAVTREEINDEX11 = "namespacefourdst_1_1atomic.html#acaab2de9fbd1ccf248b90cbc3f752756":[1,0,0,0,461], "namespacefourdst_1_1atomic.html#acabd4b734593198dc70bbf5867958606":[1,0,0,0,1811], "namespacefourdst_1_1atomic.html#acabf08d009d5bb4da2c0d7af78b51031":[1,0,0,0,3048], -"namespacefourdst_1_1atomic.html#acac06c6e480c9ca5d2ffda2ab488931a":[1,0,0,0,97], -"namespacefourdst_1_1atomic.html#acad30ec13d13b0b52e5205c52d215578":[1,0,0,0,404], -"namespacefourdst_1_1atomic.html#acad40233a8090153098bd2914aab372c":[1,0,0,0,735] +"namespacefourdst_1_1atomic.html#acac06c6e480c9ca5d2ffda2ab488931a":[1,0,0,0,97] }; 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diff --git a/docs/html/navtreeindex3.js b/docs/html/navtreeindex3.js index e111af8..9ddbc47 100644 --- a/docs/html/navtreeindex3.js +++ b/docs/html/navtreeindex3.js @@ -1,5 +1,7 @@ var NAVTREEINDEX3 = { +"namespacefourdst_1_1atomic.html#a26bda8d58e97646f2444ecd25435dc51":[1,0,0,0,1758], +"namespacefourdst_1_1atomic.html#a26c08fe5684f5631ce2acabe21e1c440":[1,0,0,0,199], "namespacefourdst_1_1atomic.html#a26d7e4060c827ae1247071b6057ce32a":[1,0,0,0,3254], "namespacefourdst_1_1atomic.html#a26e1bfdd1ab7c3424ae96bf762d829a2":[1,0,0,0,109], "namespacefourdst_1_1atomic.html#a26f02e37f6265b5d687fe65f10d0c2a7":[1,0,0,0,1694], @@ -247,7 +249,5 @@ var NAVTREEINDEX3 = "namespacefourdst_1_1atomic.html#a373cf2e7758eb2a906335a527cd2a554":[1,0,0,0,1083], "namespacefourdst_1_1atomic.html#a3747cec96e30771f2065222a7128a1fa":[1,0,0,0,1029], "namespacefourdst_1_1atomic.html#a3779bc6344885e1ef942bf74660d18ae":[1,0,0,0,2486], -"namespacefourdst_1_1atomic.html#a378441973859f2d8082eb33bd935c7e7":[1,0,0,0,496], -"namespacefourdst_1_1atomic.html#a37a5815a4b0c5a3c6c79fd9f7c35af96":[1,0,0,0,1963], -"namespacefourdst_1_1atomic.html#a37ba7bf90054ecaa1067df6b877ae69c":[1,0,0,0,1022] +"namespacefourdst_1_1atomic.html#a378441973859f2d8082eb33bd935c7e7":[1,0,0,0,496] }; diff --git a/docs/html/navtreeindex4.js b/docs/html/navtreeindex4.js index 1a91902..980e9b9 100644 --- a/docs/html/navtreeindex4.js +++ b/docs/html/navtreeindex4.js @@ -1,5 +1,7 @@ var NAVTREEINDEX4 = { +"namespacefourdst_1_1atomic.html#a37a5815a4b0c5a3c6c79fd9f7c35af96":[1,0,0,0,1963], +"namespacefourdst_1_1atomic.html#a37ba7bf90054ecaa1067df6b877ae69c":[1,0,0,0,1022], "namespacefourdst_1_1atomic.html#a37c70dd2246cc55cf760d79980527ccf":[1,0,0,0,942], "namespacefourdst_1_1atomic.html#a37e05b577a0a5b6068948b88805e69e7":[1,0,0,0,3456], "namespacefourdst_1_1atomic.html#a37fff373e377583d4ec8eca4a63e63a7":[1,0,0,0,718], @@ -247,7 +249,5 @@ var NAVTREEINDEX4 = "namespacefourdst_1_1atomic.html#a4951be928a8811566f1ddcfdf65a6622":[1,0,0,0,878], "namespacefourdst_1_1atomic.html#a495912ea82a5a9c6ee63d9e610498b36":[1,0,0,0,3156], "namespacefourdst_1_1atomic.html#a4994e683a03ba9173ac0c09204fdf641":[1,0,0,0,2024], -"namespacefourdst_1_1atomic.html#a49b8eecd0f74b0274af75fe9c99e3009":[1,0,0,0,3295], -"namespacefourdst_1_1atomic.html#a49ccc6148f428740441ae0648cffbcce":[1,0,0,0,2956], -"namespacefourdst_1_1atomic.html#a49d5a3cfc43580980f421aaa7dca8c3e":[1,0,0,0,2981] +"namespacefourdst_1_1atomic.html#a49b8eecd0f74b0274af75fe9c99e3009":[1,0,0,0,3295] }; diff --git a/docs/html/navtreeindex5.js b/docs/html/navtreeindex5.js index 4cbe974..74c648a 100644 --- a/docs/html/navtreeindex5.js +++ b/docs/html/navtreeindex5.js @@ -1,5 +1,7 @@ var NAVTREEINDEX5 = { +"namespacefourdst_1_1atomic.html#a49ccc6148f428740441ae0648cffbcce":[1,0,0,0,2956], +"namespacefourdst_1_1atomic.html#a49d5a3cfc43580980f421aaa7dca8c3e":[1,0,0,0,2981], "namespacefourdst_1_1atomic.html#a49e0c81eb82aed271520aa64688622c2":[1,0,0,0,2823], "namespacefourdst_1_1atomic.html#a4a0ba1935c06004ef14ebdb3f0e3ad25":[1,0,0,0,3494], "namespacefourdst_1_1atomic.html#a4a3aa05d21897601e27ec720374fcb29":[1,0,0,0,984], @@ -247,7 +249,5 @@ var NAVTREEINDEX5 = "namespacefourdst_1_1atomic.html#a5a744ae69c0a8b1a335d00aae36e8e70":[1,0,0,0,1568], "namespacefourdst_1_1atomic.html#a5a7b828dc018ac020037a5a394fec2ca":[1,0,0,0,1716], "namespacefourdst_1_1atomic.html#a5a83e95ce55a4d019ad69e137beb03f3":[1,0,0,0,264], -"namespacefourdst_1_1atomic.html#a5a8eb6489186f903d5f85dc0b3a566a8":[1,0,0,0,2034], -"namespacefourdst_1_1atomic.html#a5aad0953a2d294df08c82601a502318f":[1,0,0,0,3170], -"namespacefourdst_1_1atomic.html#a5aba5041cb318a715c47acb54d396f4e":[1,0,0,0,2851] +"namespacefourdst_1_1atomic.html#a5a8eb6489186f903d5f85dc0b3a566a8":[1,0,0,0,2034] }; diff --git a/docs/html/navtreeindex6.js b/docs/html/navtreeindex6.js index 7d82068..24deb53 100644 --- a/docs/html/navtreeindex6.js +++ b/docs/html/navtreeindex6.js @@ -1,5 +1,7 @@ var NAVTREEINDEX6 = { +"namespacefourdst_1_1atomic.html#a5aad0953a2d294df08c82601a502318f":[1,0,0,0,3170], +"namespacefourdst_1_1atomic.html#a5aba5041cb318a715c47acb54d396f4e":[1,0,0,0,2851], "namespacefourdst_1_1atomic.html#a5ace19ce1e1a5756a7507a1558d9d7de":[1,0,0,0,2830], "namespacefourdst_1_1atomic.html#a5ae8e666ecdd4720893c37afeaadbf73":[1,0,0,0,1620], "namespacefourdst_1_1atomic.html#a5af6afc10097dc2100fbdd2d2ea6781d":[1,0,0,0,3023], @@ -247,7 +249,5 @@ var NAVTREEINDEX6 = "namespacefourdst_1_1atomic.html#a6c86de73c5c8d2ebf209281e532779c9":[1,0,0,0,2904], "namespacefourdst_1_1atomic.html#a6c946e8c0f974fec4ccc5cadcc000ce5":[1,0,0,0,1870], "namespacefourdst_1_1atomic.html#a6cb5473614b58823fa147122050af93b":[1,0,0,0,532], -"namespacefourdst_1_1atomic.html#a6cf0803e3e7ef7827d980b44fcae52bb":[1,0,0,0,259], -"namespacefourdst_1_1atomic.html#a6d07cf2386e3f335d963a1305b7d5195":[1,0,0,0,2441], -"namespacefourdst_1_1atomic.html#a6d091681d33ebd52e39533a43a21c365":[1,0,0,0,669] +"namespacefourdst_1_1atomic.html#a6cf0803e3e7ef7827d980b44fcae52bb":[1,0,0,0,259] }; 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['kr_5f98_63',['Kr_98',['../namespacefourdst_1_1atomic.html#ad1140ed78d1d90e129952f18e90a1c32',1,'fourdst::atomic']]], + ['kr_5f99_64',['Kr_99',['../namespacefourdst_1_1atomic.html#a9c589825d8b1a9f0d9e272fd2b70bf13',1,'fourdst::atomic']]] ]; diff --git a/docs/html/search/searchdata.js b/docs/html/search/searchdata.js index d14342e..ef02e2f 100644 --- a/docs/html/search/searchdata.js +++ b/docs/html/search/searchdata.js @@ -1,6 +1,6 @@ var indexSectionsWithContent = { - 0: "12345abcdefghiklmnoprstuvwxyz~", + 0: "123456abcdefghiklmnopqrstuvwxyz~", 1: "chisu", 2: "f", 3: "acemsu", diff --git a/docs/html/species_8h.html b/docs/html/species_8h.html index d21eddd..1d861a5 100644 --- a/docs/html/species_8h.html +++ b/docs/html/species_8h.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/species_8h_source.html b/docs/html/species_8h_source.html index b12bd8f..5e96e6c 100644 --- a/docs/html/species_8h_source.html +++ b/docs/html/species_8h_source.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/structfourdst_1_1atomic_1_1_species-members.html b/docs/html/structfourdst_1_1atomic_1_1_species-members.html index 17cd0ab..ae648ee 100644 --- a/docs/html/structfourdst_1_1atomic_1_1_species-members.html +++ b/docs/html/structfourdst_1_1atomic_1_1_species-members.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/structfourdst_1_1atomic_1_1_species.html b/docs/html/structfourdst_1_1atomic_1_1_species.html index b12188f..c8d4c2c 100644 --- a/docs/html/structfourdst_1_1atomic_1_1_species.html +++ b/docs/html/structfourdst_1_1atomic_1_1_species.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/structfourdst_1_1composition_1_1_canonical_composition-members.html b/docs/html/structfourdst_1_1composition_1_1_canonical_composition-members.html index e711aef..e18677f 100644 --- a/docs/html/structfourdst_1_1composition_1_1_canonical_composition-members.html +++ b/docs/html/structfourdst_1_1composition_1_1_canonical_composition-members.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/structfourdst_1_1composition_1_1_canonical_composition.html b/docs/html/structfourdst_1_1composition_1_1_canonical_composition.html index 0487a6b..bfc6dee 100644 --- a/docs/html/structfourdst_1_1composition_1_1_canonical_composition.html +++ b/docs/html/structfourdst_1_1composition_1_1_canonical_composition.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/structstd_1_1hash_3_01fourdst_1_1atomic_1_1_species_01_4-members.html b/docs/html/structstd_1_1hash_3_01fourdst_1_1atomic_1_1_species_01_4-members.html index e0d7020..2c758f4 100644 --- a/docs/html/structstd_1_1hash_3_01fourdst_1_1atomic_1_1_species_01_4-members.html +++ b/docs/html/structstd_1_1hash_3_01fourdst_1_1atomic_1_1_species_01_4-members.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/html/structstd_1_1hash_3_01fourdst_1_1atomic_1_1_species_01_4.html b/docs/html/structstd_1_1hash_3_01fourdst_1_1atomic_1_1_species_01_4.html index ba46a9d..a4e8334 100644 --- a/docs/html/structstd_1_1hash_3_01fourdst_1_1atomic_1_1_species_01_4.html +++ b/docs/html/structstd_1_1hash_3_01fourdst_1_1atomic_1_1_species_01_4.html @@ -29,7 +29,7 @@ -
fourdst::libcomposition v2.0.0 +
fourdst::libcomposition v2.0.1
Robust atomic species information library
diff --git a/docs/latex/classfourdst_1_1composition_1_1_composition.tex b/docs/latex/classfourdst_1_1composition_1_1_composition.tex index f4a0683..fb716a1 100644 --- a/docs/latex/classfourdst_1_1composition_1_1_composition.tex +++ b/docs/latex/classfourdst_1_1composition_1_1_composition.tex @@ -1425,7 +1425,7 @@ Sets the molar abundance for a given isotope. \begin{DoxyExceptions}{Exceptions} {\em \doxylink{classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error}{exceptions\+::\+Unregistered\+Symbol\+Error}} & if the isotope is not registered in the composition. \\ \hline -{\em exceptions\+::\+Invalid\+Abundance\+Error} & if the molar abundance is negative.\\ +{\em \doxylink{classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error}{exceptions\+::\+Invalid\+Composition\+Error}} & if the molar abundance is negative.\\ \hline \end{DoxyExceptions} \begin{DoxyParagraph}{Example\+:} @@ -1467,7 +1467,7 @@ Sets the molar abundances for a set of isotopes. \begin{DoxyExceptions}{Exceptions} {\em \doxylink{classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error}{exceptions\+::\+Unregistered\+Symbol\+Error}} & if any isotope is not registered in the composition. \\ \hline -{\em exceptions\+::\+Invalid\+Abundance\+Error} & if any molar abundance is negative.\\ +{\em \doxylink{classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error}{exceptions\+::\+Invalid\+Composition\+Error}} & if any molar abundance is negative.\\ \hline \end{DoxyExceptions} \begin{DoxyParagraph}{Example\+:} @@ -1511,7 +1511,7 @@ Sets the molar abundances for a set of symbols. \hline {\em \doxylink{classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error}{exceptions\+::\+Unregistered\+Symbol\+Error}} & if any symbol is not in the composition. \\ \hline -{\em exceptions\+::\+Invalid\+Abundance\+Error} & if any molar abundance is negative.\\ +{\em \doxylink{classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error}{exceptions\+::\+Invalid\+Composition\+Error}} & if any molar abundance is negative.\\ \hline \end{DoxyExceptions} \begin{DoxyParagraph}{Example\+:} @@ -1551,7 +1551,7 @@ Sets the molar abundance for a given symbol. \hline {\em \doxylink{classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error}{exceptions\+::\+Unregistered\+Symbol\+Error}} & if the symbol is not in the composition. \\ \hline -{\em exceptions\+::\+Invalid\+Abundance\+Error} & if the molar abundance is negative.\\ +{\em \doxylink{classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error}{exceptions\+::\+Invalid\+Composition\+Error}} & if the molar abundance is negative.\\ \hline \end{DoxyExceptions} \begin{DoxyParagraph}{Example\+:} @@ -1589,7 +1589,7 @@ Sets the molar abundances for a list of isotopes. \begin{DoxyExceptions}{Exceptions} {\em \doxylink{classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error}{exceptions\+::\+Unregistered\+Symbol\+Error}} & if any isotope is not registered in the composition. \\ \hline -{\em exceptions\+::\+Invalid\+Abundance\+Error} & if any molar abundance is negative.\\ +{\em \doxylink{classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error}{exceptions\+::\+Invalid\+Composition\+Error}} & if any molar abundance is negative.\\ \hline \end{DoxyExceptions} \begin{DoxyParagraph}{Example\+:} @@ -1632,7 +1632,7 @@ Sets the molar abundances for a list of symbols. \hline {\em \doxylink{classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error}{exceptions\+::\+Unregistered\+Symbol\+Error}} & if any symbol is not in the composition. \\ \hline -{\em exceptions\+::\+Invalid\+Abundance\+Error} & if any molar abundance is negative.\\ +{\em \doxylink{classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error}{exceptions\+::\+Invalid\+Composition\+Error}} & if any molar abundance is negative.\\ \hline \end{DoxyExceptions} \begin{DoxyParagraph}{Example\+:} diff --git a/docs/latex/index.tex b/docs/latex/index.tex index 9d4d28e..d127f9a 100644 --- a/docs/latex/index.tex +++ b/docs/latex/index.tex @@ -1,14 +1,16 @@ \chapter{libcomposition\+: A Modern C++ Library for Chemical Compositions} \hypertarget{index}{}\label{index}\index{libcomposition: A Modern C++ Library for Chemical Compositions@{libcomposition: A Modern C++ Library for Chemical Compositions}} \hypertarget{index_intro_sec}{}\doxysection{\texorpdfstring{Introduction}{Introduction}}\label{index_intro_sec} -{\ttfamily libcomposition} is a modern C++23 library designed for the creation, manipulation, and analysis of chemical compositions, with a focus on astrophysical applications. It provides a robust and user-\/friendly interface for handling material compositions defined by mass or number fractions.\hypertarget{index_autotoc_md10}{}\doxysubsubsection{\texorpdfstring{Key Features}{Key Features}}\label{index_autotoc_md10} +{\ttfamily libcomposition} is a modern, C++23 library, for the creation, manipulation, and analysis of astrophysical chemical compositions. It provides a robust and type‑safe interface for assembling a set of isotopes together with their molar abundances and for deriving commonly used bulk properties (mass fractions, number fractions, canonical X/\+Y/Z, mean particle mass, and electron abundance). {\ttfamily libcomposition} is designed to be tighly integrated into SERiF and related projects such as Grid\+Fire.\hypertarget{index_autotoc_md10}{}\doxysubsubsection{\texorpdfstring{Key Features}{Key Features}}\label{index_autotoc_md10} \begin{DoxyItemize} -\item {\bfseries{Dual-\/\+Mode Operation}}\+: Natively supports compositions defined by {\bfseries{mass fraction}} or {\bfseries{number fraction}}. -\item {\bfseries{Rich Atomic Database}}\+: Includes a comprehensive, header-\/only database of isotopic properties (mass, half-\/life, spin, etc.) generated from the AME2020 and NUBASE2020 evaluations. -\item {\bfseries{Type Safety and Error Handling}}\+: Utilizes a clear exception hierarchy to report errors, such as using an unregistered isotope or accessing data from a non-\/validated composition. -\item {\bfseries{Powerful Functionality}}\+: Core features include mixing, subsetting, and on-\/the-\/fly conversion between mass and number fractions. -\item {\bfseries{Easy Integration}}\+: Designed for seamless integration with other projects using the Meson build system and {\ttfamily pkg-\/config}. +\item {\bfseries{Type–\+Safe Species Representation}}\+: Strongly typed isotopes ({\ttfamily \doxylink{structfourdst_1_1atomic_1_1_species}{fourdst\+::atomic\+::\+Species}}) generated from evaluated nuclear data (AME2020 / NUBASE2020). +\item {\bfseries{Molar Abundance Core}}\+: Stores absolute molar abundances and derives all secondary quantities (mass / number fractions, mean particle mass, electron abundance) on demand, with internal caching. +\item {\bfseries{Canonical Composition Support}}\+: Direct computation of canonical (X\+: Hydrogen, Y\+: Helium, Z\+: Metals) mass fractions via {\ttfamily get\+Canonical\+Composition()}. +\item {\bfseries{Convenience Construction}}\+: Helper utilities for constructing compositions from a vector or set of mass fractions ({\ttfamily build\+Composition\+From\+Mass\+Fractions}). +\item {\bfseries{Deterministic Ordering}}\+: Species are always stored and iterated lightest→heaviest (ordering defined by atomic mass) enabling uniform vector interfaces. +\item {\bfseries{Clear Exception Hierarchy}}\+: Explicit error signaling for invalid symbols, unregistered species, and inconsistent input data. +\item {\bfseries{Meson + pkg-\/config Integration}}\+: Simple build, install, and consumption in external projects. \end{DoxyItemize} \DoxyHorRuler{0} @@ -16,7 +18,7 @@ {\ttfamily libcomposition} uses the Meson build system. A C++23 compatible compiler is required.\hypertarget{index_autotoc_md12}{}\doxysubsubsection{\texorpdfstring{Build Steps}{Build Steps}}\label{index_autotoc_md12} {\bfseries{Setup the build directory\+:}} -The first step is to use meson to set up an out of source build. Note that this means that you can have multiple builds configured and cleanly seperated! +The first step is to use meson to set up an out of source build. Note that this means that you can have multiple builds configured and cleanly separated! \begin{DoxyCode}{0} @@ -27,7 +29,7 @@ The first step is to use meson to set up an out of source build. Note that this {\bfseries{Compile the library\+:}} -meson by default uses ninja to compile so it should be very fast; however, gcc is very slow when compiling the species database so that migth take some time (clang tends to be very fast for this). +meson by default uses ninja to compile so it should be very fast; however, gcc is very slow when compiling the species database so that might take some time (clang tends to be very fast for this). \begin{DoxyCode}{0} @@ -46,7 +48,7 @@ This will also install a pkg-\/config file! \end{DoxyCode} \hypertarget{index_autotoc_md13}{}\doxysubsubsection{\texorpdfstring{Build Options}{Build Options}}\label{index_autotoc_md13} -You can enable the generation of a {\ttfamily pkg-\/config} file during the setup step, which simplifies linking the library in other projects. by default this is true; it can be useful to disable this when using some build system orgestrator (such as meson-\/python). +You can enable the generation of a {\ttfamily pkg-\/config} file during the setup step, which simplifies linking the library in other projects. By default this is true; it can be useful to disable this when using some build system orchestrator (such as meson-\/python). \begin{DoxyCode}{0} @@ -58,7 +60,192 @@ You can enable the generation of a {\ttfamily pkg-\/config} file during the setu \DoxyHorRuler{0} \hypertarget{index_usage_sec}{}\doxysection{\texorpdfstring{Usage}{Usage}}\label{index_usage_sec} -\hypertarget{index_autotoc_md15}{}\doxysubsubsection{\texorpdfstring{Linking with pkg-\/config}{Linking with pkg-\/config}}\label{index_autotoc_md15} +Below are focused examples illustrating the current API. All examples assume headers are available via pkg-\/config or your include path.\hypertarget{index_autotoc_md15}{}\doxysubsubsubsection{\texorpdfstring{1. Constructing a Composition from Symbols}{1. Constructing a Composition from Symbols}}\label{index_autotoc_md15} + +\begin{DoxyCode}{0} +\DoxyCodeLine{\textcolor{preprocessor}{\#include\ }} +\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}\mbox{\hyperlink{composition_8h}{fourdst/composition/composition.h}}"{}}} +\DoxyCodeLine{} +\DoxyCodeLine{\textcolor{keywordtype}{int}\ main()\ \{} +\DoxyCodeLine{\ \ \ \ \textcolor{keyword}{using\ namespace\ }\mbox{\hyperlink{namespacefourdst_1_1composition}{fourdst::composition}};} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ Register\ symbols\ upon\ construction\ (no\ molar\ abundances\ yet\ -\/>\ default\ 0.0)}} +\DoxyCodeLine{\ \ \ \ \mbox{\hyperlink{classfourdst_1_1composition_1_1_composition}{Composition}}\ comp(\{\textcolor{stringliteral}{"{}H-\/1"{}},\ \textcolor{stringliteral}{"{}He-\/4"{}},\ \textcolor{stringliteral}{"{}C-\/12"{}}\});} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ Set\ molar\ abundances\ (absolute\ counts;\ they\ need\ not\ sum\ to\ 1.0)}} +\DoxyCodeLine{\ \ \ \ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a262d7133035d4e6f45daa81827abf5e7}{setMolarAbundance}}(\textcolor{stringliteral}{"{}H-\/1"{}},\ 10.0);} +\DoxyCodeLine{\ \ \ \ comp.setMolarAbundance(\textcolor{stringliteral}{"{}He-\/4"{}},\ 3.0);} +\DoxyCodeLine{\ \ \ \ comp.setMolarAbundance(\textcolor{stringliteral}{"{}C-\/12"{}},\ 0.25);} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ Query\ derived\ properties}} +\DoxyCodeLine{\ \ \ \ \textcolor{keywordtype}{double}\ x\_h1\ =\ comp.getMassFraction(\textcolor{stringliteral}{"{}H-\/1"{}});} +\DoxyCodeLine{\ \ \ \ \textcolor{keywordtype}{double}\ y\_he4\ =\ comp.getNumberFraction(\textcolor{stringliteral}{"{}He-\/4"{}});} +\DoxyCodeLine{\ \ \ \ \textcolor{keyword}{auto}\ canon\ =\ comp.getCanonicalComposition();\ \textcolor{comment}{//\ X,\ Y,\ Z\ mass\ fractions}} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}H-\/1\ mass\ fraction:\ "{}}\ <<\ x\_h1\ <<\ \textcolor{stringliteral}{"{}\(\backslash\)n"{}};} +\DoxyCodeLine{\ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}He-\/4\ number\ fraction:\ "{}}\ <<\ y\_he4\ <<\ \textcolor{stringliteral}{"{}\(\backslash\)n"{}};} +\DoxyCodeLine{\ \ \ \ std::cout\ <<\ canon\ <<\ \textcolor{stringliteral}{"{}\(\backslash\)n"{}};\ \textcolor{comment}{//\ }} +\DoxyCodeLine{\}} + +\end{DoxyCode} +\hypertarget{index_autotoc_md16}{}\doxysubsubsubsection{\texorpdfstring{2. Constructing from Strongly Typed Species}{2. Constructing from Strongly Typed Species}}\label{index_autotoc_md16} + +\begin{DoxyCode}{0} +\DoxyCodeLine{\textcolor{preprocessor}{\#include\ }} +\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}\mbox{\hyperlink{composition_8h}{fourdst/composition/composition.h}}"{}}} +\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}\mbox{\hyperlink{species_8h}{fourdst/atomic/species.h}}"{}}} +\DoxyCodeLine{} +\DoxyCodeLine{\textcolor{keywordtype}{int}\ main()\ \{} +\DoxyCodeLine{\ \ \ \ \textcolor{keyword}{using\ namespace\ }\mbox{\hyperlink{namespacefourdst_1_1composition}{fourdst::composition}};} +\DoxyCodeLine{\ \ \ \ \textcolor{keyword}{using\ namespace\ }\mbox{\hyperlink{namespacefourdst_1_1atomic}{fourdst::atomic}};} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ Build\ directly\ from\ species\ constants}} +\DoxyCodeLine{\ \ \ \ \mbox{\hyperlink{classfourdst_1_1composition_1_1_composition}{Composition}}\ comp(std::vector\{\mbox{\hyperlink{namespacefourdst_1_1atomic_a6766bc834fd656df51bdcf22f7d97877}{H\_1}},\ \mbox{\hyperlink{namespacefourdst_1_1atomic_ab665e3014e2a805624227350699f141a}{He\_4}},\ \mbox{\hyperlink{namespacefourdst_1_1atomic_af2588b97ce949e37c193d6a3e5cb84a0}{O\_16}}\});} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a262d7133035d4e6f45daa81827abf5e7}{setMolarAbundance}}(\mbox{\hyperlink{namespacefourdst_1_1atomic_a6766bc834fd656df51bdcf22f7d97877}{H\_1}},\ 5.0);} +\DoxyCodeLine{\ \ \ \ comp.setMolarAbundance(\mbox{\hyperlink{namespacefourdst_1_1atomic_ab665e3014e2a805624227350699f141a}{He\_4}},\ 2.5);} +\DoxyCodeLine{\ \ \ \ comp.setMolarAbundance(\mbox{\hyperlink{namespacefourdst_1_1atomic_af2588b97ce949e37c193d6a3e5cb84a0}{O\_16}},\ 0.1);} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}Mean\ particle\ mass:\ "{}}\ <<\ comp.getMeanParticleMass()\ <<\ \textcolor{stringliteral}{"{}\ g/mol\(\backslash\)n"{}};} +\DoxyCodeLine{\ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}Electron\ abundance\ (Ye):\ "{}}\ <<\ comp.getElectronAbundance()\ <<\ \textcolor{stringliteral}{"{}\(\backslash\)n"{}};} +\DoxyCodeLine{\}} + +\end{DoxyCode} +\hypertarget{index_autotoc_md17}{}\doxysubsubsubsection{\texorpdfstring{3. Building from Mass Fractions (Helper Utility)}{3. Building from Mass Fractions (Helper Utility)}}\label{index_autotoc_md17} + +\begin{DoxyCode}{0} +\DoxyCodeLine{\textcolor{preprocessor}{\#include\ }} +\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}\mbox{\hyperlink{utils_8h}{fourdst/composition/utils.h}}"{}}} +\DoxyCodeLine{} +\DoxyCodeLine{\textcolor{keywordtype}{int}\ main()\ \{} +\DoxyCodeLine{\ \ \ \ \textcolor{keyword}{using\ namespace\ }\mbox{\hyperlink{namespacefourdst_1_1composition}{fourdst::composition}};} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ std::vector\ symbols\ =\ \{\textcolor{stringliteral}{"{}H-\/1"{}},\ \textcolor{stringliteral}{"{}He-\/4"{}},\ \textcolor{stringliteral}{"{}C-\/12"{}}\};} +\DoxyCodeLine{\ \ \ \ std::vector\ mf\ \ \ \ \ \ \ =\ \{0.70,\ 0.28,\ 0.02\};\ \textcolor{comment}{//\ Must\ sum\ to\ \string~1\ within\ tolerance}} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ \mbox{\hyperlink{classfourdst_1_1composition_1_1_composition}{Composition}}\ comp\ =\ \mbox{\hyperlink{namespacefourdst_1_1composition_aa90b1ef07d607c0c829bedccf381cf54}{buildCompositionFromMassFractions}}(symbols,\ mf);} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ \textcolor{keyword}{auto}\ canon\ =\ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_aac5b214a3d1278e127422224cb9cee50}{getCanonicalComposition}}();} +\DoxyCodeLine{\ \ \ \ std::cout\ <<\ canon\ <<\ \textcolor{stringliteral}{"{}\(\backslash\)n"{}};} +\DoxyCodeLine{\}} + +\end{DoxyCode} +\hypertarget{index_autotoc_md18}{}\doxysubsubsubsection{\texorpdfstring{4. Iterating and Sorted Vector Interfaces}{4. Iterating and Sorted Vector Interfaces}}\label{index_autotoc_md18} + +\begin{DoxyCode}{0} +\DoxyCodeLine{\textcolor{preprocessor}{\#include\ }} +\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}\mbox{\hyperlink{composition_8h}{fourdst/composition/composition.h}}"{}}} +\DoxyCodeLine{} +\DoxyCodeLine{\textcolor{keywordtype}{int}\ main()\ \{} +\DoxyCodeLine{\ \ \ \ \textcolor{keyword}{using\ namespace\ }\mbox{\hyperlink{namespacefourdst_1_1composition}{fourdst::composition}};} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ \mbox{\hyperlink{classfourdst_1_1composition_1_1_composition}{Composition}}\ comp(\{\textcolor{stringliteral}{"{}H-\/1"{}},\ \textcolor{stringliteral}{"{}C-\/12"{}},\ \textcolor{stringliteral}{"{}He-\/4"{}}\});\ \textcolor{comment}{//\ Internally\ sorted\ by\ mass\ (H\ <\ He\ <\ C)}} +\DoxyCodeLine{\ \ \ \ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a262d7133035d4e6f45daa81827abf5e7}{setMolarAbundance}}(\{\textcolor{stringliteral}{"{}H-\/1"{}},\ \textcolor{stringliteral}{"{}He-\/4"{}},\ \textcolor{stringliteral}{"{}C-\/12"{}}\},\ \{10.0,\ 3.0,\ 0.25\});} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ Ordered\ iteration\ (lightest\ -\/>\ heaviest)}} +\DoxyCodeLine{\ \ \ \ \textcolor{keywordflow}{for}\ (\textcolor{keyword}{const}\ \textcolor{keyword}{auto}\ \&[sp,\ y]\ :\ comp)\ \{} +\DoxyCodeLine{\ \ \ \ \ \ \ \ std::cout\ <<\ sp\ <<\ \textcolor{stringliteral}{"{}:\ molar\ =\ "{}}\ <<\ y\ <<\ \textcolor{stringliteral}{"{}\(\backslash\)n"{}};} +\DoxyCodeLine{\ \ \ \ \}} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ Vector\ access\ (index\ corresponds\ to\ ordering\ by\ atomic\ mass)}} +\DoxyCodeLine{\ \ \ \ \textcolor{keyword}{auto}\ molarVec\ =\ comp.getMolarAbundanceVector();} +\DoxyCodeLine{\ \ \ \ \textcolor{keyword}{auto}\ massVec\ \ =\ comp.getMassFractionVector();} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ \textcolor{keywordtype}{size\_t}\ idx\_he4\ =\ comp.getSpeciesIndex(\textcolor{stringliteral}{"{}He-\/4"{}});} +\DoxyCodeLine{\ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}He-\/4\ index:\ "{}}\ <<\ idx\_he4\ <<\ \textcolor{stringliteral}{"{},\ molar\ abundance\ at\ index:\ "{}}\ <<\ molarVec[idx\_he4]\ <<\ \textcolor{stringliteral}{"{}\(\backslash\)n"{}};} +\DoxyCodeLine{\}} + +\end{DoxyCode} +\hypertarget{index_autotoc_md19}{}\doxysubsubsubsection{\texorpdfstring{5. Accessing Specific Derived Quantities}{5. Accessing Specific Derived Quantities}}\label{index_autotoc_md19} + +\begin{DoxyCode}{0} +\DoxyCodeLine{\textcolor{comment}{//\ Assume\ 'comp'\ is\ already\ populated.}} +\DoxyCodeLine{} +\DoxyCodeLine{\textcolor{keywordtype}{double}\ mf\_c12\ \ \ =\ comp.getMassFraction(\textcolor{stringliteral}{"{}C-\/12"{}});} +\DoxyCodeLine{\textcolor{keywordtype}{double}\ nf\_c12\ \ \ =\ comp.getNumberFraction(\textcolor{stringliteral}{"{}C-\/12"{}});} +\DoxyCodeLine{\textcolor{keywordtype}{double}\ mol\_c12\ \ =\ comp.getMolarAbundance(\textcolor{stringliteral}{"{}C-\/12"{}});} +\DoxyCodeLine{\textcolor{keywordtype}{double}\ meanA\ \ \ \ =\ comp.getMeanParticleMass();} +\DoxyCodeLine{\textcolor{keywordtype}{double}\ Ye\ \ \ \ \ \ \ =\ comp.getElectronAbundance();} +\DoxyCodeLine{\textcolor{keyword}{auto}\ \ \ canon\ \ \ \ =\ comp.getCanonicalComposition();} + +\end{DoxyCode} +\hypertarget{index_autotoc_md20}{}\doxysubsubsubsection{\texorpdfstring{6. Exception Handling Examples}{6. Exception Handling Examples}}\label{index_autotoc_md20} + +\begin{DoxyCode}{0} +\DoxyCodeLine{\textcolor{preprocessor}{\#include\ }} +\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}\mbox{\hyperlink{composition_8h}{fourdst/composition/composition.h}}"{}}} +\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}\mbox{\hyperlink{exceptions__composition_8h}{fourdst/composition/exceptions/exceptions\_composition.h}}"{}}} +\DoxyCodeLine{} +\DoxyCodeLine{\textcolor{keywordtype}{int}\ main()\ \{} +\DoxyCodeLine{\ \ \ \ \textcolor{keyword}{using\ namespace\ }\mbox{\hyperlink{namespacefourdst_1_1composition}{fourdst::composition}};} +\DoxyCodeLine{\ \ \ \ \textcolor{keyword}{using\ namespace\ }\mbox{\hyperlink{namespacefourdst_1_1composition_1_1exceptions}{fourdst::composition::exceptions}};} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ \mbox{\hyperlink{classfourdst_1_1composition_1_1_composition}{Composition}}\ comp;} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ \textcolor{keywordflow}{try}\ \{} +\DoxyCodeLine{\ \ \ \ \ \ \ \ \textcolor{comment}{//\ Unknown\ symbol\ (not\ in\ species\ database)}} +\DoxyCodeLine{\ \ \ \ \ \ \ \ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a3ab4dcda0bfd1a35b169bcc57fe66725}{registerSymbol}}(\textcolor{stringliteral}{"{}Xx-\/999"{}});} +\DoxyCodeLine{\ \ \ \ \}\ \textcolor{keywordflow}{catch}\ (\textcolor{keyword}{const}\ \mbox{\hyperlink{classfourdst_1_1composition_1_1exceptions_1_1_unknown_symbol_error}{UnknownSymbolError}}\ \&e)\ \{} +\DoxyCodeLine{\ \ \ \ \ \ \ \ std::cerr\ <<\ \textcolor{stringliteral}{"{}Caught\ UnknownSymbolError:\ "{}}\ <<\ e.\mbox{\hyperlink{classfourdst_1_1composition_1_1exceptions_1_1_species_error_af0c63f7e05d0c65157b960c654d09b67}{what}}()\ <<\ \textcolor{stringliteral}{"{}\(\backslash\)n"{}};} +\DoxyCodeLine{\ \ \ \ \}} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a3ab4dcda0bfd1a35b169bcc57fe66725}{registerSymbol}}(\textcolor{stringliteral}{"{}H-\/1"{}});} +\DoxyCodeLine{\ \ \ \ \textcolor{keywordflow}{try}\ \{} +\DoxyCodeLine{\ \ \ \ \ \ \ \ \textcolor{comment}{//\ Unregistered\ symbol\ used\ in\ a\ setter}} +\DoxyCodeLine{\ \ \ \ \ \ \ \ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a262d7133035d4e6f45daa81827abf5e7}{setMolarAbundance}}(\textcolor{stringliteral}{"{}He-\/4"{}},\ 1.0);\ \textcolor{comment}{//\ He-\/4\ not\ registered\ yet}} +\DoxyCodeLine{\ \ \ \ \}\ \textcolor{keywordflow}{catch}\ (\textcolor{keyword}{const}\ \mbox{\hyperlink{classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error}{UnregisteredSymbolError}}\ \&e)\ \{} +\DoxyCodeLine{\ \ \ \ \ \ \ \ std::cerr\ <<\ \textcolor{stringliteral}{"{}Caught\ UnregisteredSymbolError:\ "{}}\ <<\ e.\mbox{\hyperlink{classfourdst_1_1composition_1_1exceptions_1_1_composition_error_ae44ceddb19da8a8cda7ee150b6826d08}{what}}()\ <<\ \textcolor{stringliteral}{"{}\(\backslash\)n"{}};} +\DoxyCodeLine{\ \ \ \ \}} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a3ab4dcda0bfd1a35b169bcc57fe66725}{registerSymbol}}(\textcolor{stringliteral}{"{}He-\/4"{}});} +\DoxyCodeLine{\ \ \ \ \textcolor{keywordflow}{try}\ \{} +\DoxyCodeLine{\ \ \ \ \ \ \ \ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a262d7133035d4e6f45daa81827abf5e7}{setMolarAbundance}}(\textcolor{stringliteral}{"{}H-\/1"{}},\ -\/3.0);} +\DoxyCodeLine{\ \ \ \ \}\ \textcolor{keywordflow}{catch}\ (\textcolor{keyword}{const}\ \mbox{\hyperlink{classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error}{InvalidCompositionError}}\ \&e)\ \{\ } +\DoxyCodeLine{\ \ \ \ \ \ \ \ std::cerr\ <<\ \textcolor{stringliteral}{"{}Caught\ InvalidCompositionError:\ "{}}\ <<\ e.\mbox{\hyperlink{classfourdst_1_1composition_1_1exceptions_1_1_composition_error_ae44ceddb19da8a8cda7ee150b6826d08}{what}}()\ <<\ \textcolor{stringliteral}{"{}\(\backslash\)n"{}};} +\DoxyCodeLine{\ \ \ \ \}} +\DoxyCodeLine{} +\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ Mass\ fraction\ construction\ validation}} +\DoxyCodeLine{\ \ \ \ \textcolor{keywordflow}{try}\ \{} +\DoxyCodeLine{\ \ \ \ \ \ \ \ \mbox{\hyperlink{classfourdst_1_1composition_1_1_composition}{Composition}}\ bad\ =\ \mbox{\hyperlink{namespacefourdst_1_1composition_aa90b1ef07d607c0c829bedccf381cf54}{buildCompositionFromMassFractions}}(\{\textcolor{stringliteral}{"{}H-\/1"{}},\ \textcolor{stringliteral}{"{}He-\/4"{}}\},\ \{0.6,\ 0.5\});\ \textcolor{comment}{//\ sums\ to\ 1.1}} +\DoxyCodeLine{\ \ \ \ \}\ \textcolor{keywordflow}{catch}\ (\textcolor{keyword}{const}\ \mbox{\hyperlink{classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error}{InvalidCompositionError}}\ \&e)\ \{} +\DoxyCodeLine{\ \ \ \ \ \ \ \ std::cerr\ <<\ \textcolor{stringliteral}{"{}Caught\ InvalidCompositionError:\ "{}}\ <<\ e.\mbox{\hyperlink{classfourdst_1_1composition_1_1exceptions_1_1_composition_error_ae44ceddb19da8a8cda7ee150b6826d08}{what}}()\ <<\ \textcolor{stringliteral}{"{}\(\backslash\)n"{}};} +\DoxyCodeLine{\ \ \ \ \}} +\DoxyCodeLine{\}} + +\end{DoxyCode} + + +\DoxyHorRuler{0} +\hypertarget{index_exceptions_sec}{}\doxysection{\texorpdfstring{Possible Exception States}{Possible Exception States}}\label{index_exceptions_sec} +The library surfaces errors through a focused hierarchy in {\ttfamily \doxylink{namespacefourdst_1_1composition_1_1exceptions}{fourdst\+::composition\+::exceptions}}\+: + +\tabulinesep=1mm +\begin{longtabu}spread 0pt [c]{*{2}{|X[-1]}|} +\hline +\PBS\centering \cellcolor{\tableheadbgcolor}\textbf{ Exception Type }&\PBS\centering \cellcolor{\tableheadbgcolor}\textbf{ When It Occurs }\\\cline{1-2} +\endfirsthead +\hline +\endfoot +\hline +\PBS\centering \cellcolor{\tableheadbgcolor}\textbf{ Exception Type }&\PBS\centering \cellcolor{\tableheadbgcolor}\textbf{ When It Occurs }\\\cline{1-2} +\endhead +{\ttfamily Unknown\+Symbol\+Error} &A string symbol does not correspond to any known isotope in the compiled species database. \\\cline{1-2} +{\ttfamily Unregistered\+Symbol\+Error} &A valid species/symbol is used before being registered with a Composition instance. \\\cline{1-2} +{\ttfamily Invalid\+Composition\+Error} &Construction from mass fractions fails validation (sum deviates from unity beyond tolerance) or canonical (X+\+Y+Z) check fails. \\\cline{1-2} +{\ttfamily Composition\+Error} &Base class; may be thrown for generic composition-\/level issues (e.\+g. negative abundances via the documented {\ttfamily Invalid\+Abundance\+Error} contract). \\\cline{1-2} +\end{longtabu} + + +Recommended patterns\+: +\begin{DoxyItemize} +\item Validate externally provided symbol lists before calling bulk registration. +\item Use species‑based overloads (strongly typed) where possible for slightly lower overhead (no symbol resolution). +\item Wrap construction from mass fractions in a try/catch to surface normalization issues early. +\end{DoxyItemize} + +\DoxyHorRuler{0} +\hypertarget{index_api_sec}{}\doxysection{\texorpdfstring{Linking and Integration}{Linking and Integration}}\label{index_api_sec} +\hypertarget{index_autotoc_md23}{}\doxysubsubsection{\texorpdfstring{Linking with pkg-\/config}{Linking with pkg-\/config}}\label{index_autotoc_md23} If you installed {\ttfamily libcomposition} with the {\ttfamily pkg-\/config} option enabled, you can get the necessary compiler and linker flags easily\+: @@ -76,163 +263,31 @@ If you installed {\ttfamily libcomposition} with the {\ttfamily pkg-\/config} op \begin{DoxyCode}{0} \DoxyCodeLine{g++\ my\_app.cpp\ \$(pkg-\/config\ -\/-\/cflags\ -\/-\/libs\ fourdst\_composition)\ -\/o\ my\_app} -\end{DoxyCode} -\hypertarget{index_autotoc_md16}{}\doxysubsubsection{\texorpdfstring{C++ Usage Examples}{C++ Usage Examples}}\label{index_autotoc_md16} -\hypertarget{index_autotoc_md17}{}\doxysubsubsubsection{\texorpdfstring{1. Basic Mass Fraction Composition}{1. Basic Mass Fraction Composition}}\label{index_autotoc_md17} -The most common use case is defining a composition by mass fractions (X, Y, Z). - - -\begin{DoxyCode}{0} -\DoxyCodeLine{\textcolor{preprocessor}{\#include\ }} -\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}\mbox{\hyperlink{composition_8h}{fourdst/composition/composition.h}}"{}}} -\DoxyCodeLine{} -\DoxyCodeLine{\textcolor{keywordtype}{int}\ main()\ \{} -\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ 1.\ Create\ a\ composition\ object}} -\DoxyCodeLine{\ \ \ \ \mbox{\hyperlink{classfourdst_1_1composition_1_1_composition}{fourdst::composition::Composition}}\ comp;} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ 2.\ Register\ the\ symbols\ you\ want\ to\ use}} -\DoxyCodeLine{\ \ \ \ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a3ab4dcda0bfd1a35b169bcc57fe66725}{registerSymbol}}(\textcolor{stringliteral}{"{}H-\/1"{}});} -\DoxyCodeLine{\ \ \ \ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a3ab4dcda0bfd1a35b169bcc57fe66725}{registerSymbol}}(\textcolor{stringliteral}{"{}He-\/4"{}});} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ 3.\ Set\ their\ mass\ fractions}} -\DoxyCodeLine{\ \ \ \ comp.setMassFraction(\textcolor{stringliteral}{"{}H-\/1"{}},\ 0.75);} -\DoxyCodeLine{\ \ \ \ comp.setMassFraction(\textcolor{stringliteral}{"{}He-\/4"{}},\ 0.25);} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ 4.\ Finalize\ the\ composition\ to\ validate\ it\ and\ compute\ global\ properties}} -\DoxyCodeLine{\ \ \ \ \textcolor{keywordflow}{if}\ (comp.finalize())\ \{} -\DoxyCodeLine{\ \ \ \ \ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}Composition\ finalized\ successfully!"{}}\ <<\ std::endl;} -\DoxyCodeLine{\ \ \ \ \ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}H-\/1\ Mass\ Fraction:\ "{}}\ <<\ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a9ea2b673341fdc67afeb0f0517a54c8c}{getMassFraction}}(\textcolor{stringliteral}{"{}H-\/1"{}})\ <<\ std::endl;} -\DoxyCodeLine{\ \ \ \ \ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}Mean\ Particle\ Mass:\ "{}}\ <<\ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_afbbb5e51ad5ae5c0fa6bc0094195aecd}{getMeanParticleMass}}()\ <<\ \textcolor{stringliteral}{"{}\ g/mol"{}}\ <<\ std::endl;} -\DoxyCodeLine{\ \ \ \ \}\ \textcolor{keywordflow}{else}\ \{} -\DoxyCodeLine{\ \ \ \ \ \ \ \ std::cerr\ <<\ \textcolor{stringliteral}{"{}Failed\ to\ finalize\ composition."{}}\ <<\ std::endl;} -\DoxyCodeLine{\ \ \ \ \}} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \textcolor{keywordflow}{return}\ 0;} -\DoxyCodeLine{\}} - -\end{DoxyCode} -\hypertarget{index_autotoc_md18}{}\doxysubsubsubsection{\texorpdfstring{2. Number Fraction Composition and Mode Switching}{2. Number Fraction Composition and Mode Switching}}\label{index_autotoc_md18} -The library can also work with number (mole) fractions and switch between modes. - - -\begin{DoxyCode}{0} -\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}\mbox{\hyperlink{composition_8h}{fourdst/composition/composition.h}}"{}}} -\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}\mbox{\hyperlink{exceptions__composition_8h}{fourdst/composition/exceptions/exceptions\_composition.h}}"{}}} -\DoxyCodeLine{} -\DoxyCodeLine{\textcolor{keywordtype}{void}\ number\_fraction\_example()\ \{} -\DoxyCodeLine{\ \ \ \ \mbox{\hyperlink{classfourdst_1_1composition_1_1_composition}{fourdst::composition::Composition}}\ comp;} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ Register\ symbols\ in\ number\ fraction\ mode}} -\DoxyCodeLine{\ \ \ \ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a3ab4dcda0bfd1a35b169bcc57fe66725}{registerSymbol}}(\textcolor{stringliteral}{"{}H-\/1"{}},\ \textcolor{keyword}{false});\ \textcolor{comment}{//\ massFracMode\ =\ false}} -\DoxyCodeLine{\ \ \ \ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a3ab4dcda0bfd1a35b169bcc57fe66725}{registerSymbol}}(\textcolor{stringliteral}{"{}He-\/4"{}},\ \textcolor{keyword}{false});} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ comp.setNumberFraction(\textcolor{stringliteral}{"{}H-\/1"{}},\ 0.9);} -\DoxyCodeLine{\ \ \ \ comp.setNumberFraction(\textcolor{stringliteral}{"{}He-\/4"{}},\ 0.1);} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \textcolor{keywordflow}{if}\ (comp.finalize())\ \{} -\DoxyCodeLine{\ \ \ \ \ \ \ \ \textcolor{comment}{//\ We\ can\ get\ number\ fractions\ directly}} -\DoxyCodeLine{\ \ \ \ \ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}He-\/4\ Number\ Fraction:\ "{}}\ <<\ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a34f71d4d8f0297c576fd62fabd490305}{getNumberFraction}}(\textcolor{stringliteral}{"{}He-\/4"{}})\ <<\ std::endl;} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \ \ \ \ \textcolor{comment}{//\ Or\ get\ the\ equivalent\ mass\ fraction}} -\DoxyCodeLine{\ \ \ \ \ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}He-\/4\ Mass\ Fraction:\ "{}}\ <<\ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a9ea2b673341fdc67afeb0f0517a54c8c}{getMassFraction}}(\textcolor{stringliteral}{"{}He-\/4"{}})\ <<\ std::endl;} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \ \ \ \ \textcolor{comment}{//\ Switch\ the\ entire\ composition\ to\ mass\ fraction\ mode}} -\DoxyCodeLine{\ \ \ \ \ \ \ \ comp.setCompositionMode(\textcolor{keyword}{true});\ \textcolor{comment}{//\ true\ for\ mass\ fraction\ mode}} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \ \ \ \ \textcolor{comment}{//\ Now,\ getting\ the\ mass\ fraction\ is\ a\ direct\ lookup}} -\DoxyCodeLine{\ \ \ \ \ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}He-\/4\ Mass\ Fraction\ (after\ mode\ switch):\ "{}}\ <<\ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a9ea2b673341fdc67afeb0f0517a54c8c}{getMassFraction}}(\textcolor{stringliteral}{"{}He-\/4"{}})\ <<\ std::endl;} -\DoxyCodeLine{\ \ \ \ \}} -\DoxyCodeLine{\}} - -\end{DoxyCode} -\hypertarget{index_autotoc_md19}{}\doxysubsubsubsection{\texorpdfstring{3. Mixing Two Compositions}{3. Mixing Two Compositions}}\label{index_autotoc_md19} -You can easily mix two compositions. The library handles the union of all species. - - -\begin{DoxyCode}{0} -\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}\mbox{\hyperlink{composition_8h}{fourdst/composition/composition.h}}"{}}} -\DoxyCodeLine{} -\DoxyCodeLine{\textcolor{keywordtype}{void}\ mixing\_example()\ \{} -\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ Composition\ 1:\ Pure\ Hydrogen}} -\DoxyCodeLine{\ \ \ \ \mbox{\hyperlink{classfourdst_1_1composition_1_1_composition}{fourdst::composition::Composition}}\ comp1(\{\textcolor{stringliteral}{"{}H-\/1"{}}\},\ \{1.0\});} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ Composition\ 2:\ Pure\ Helium}} -\DoxyCodeLine{\ \ \ \ \mbox{\hyperlink{classfourdst_1_1composition_1_1_composition}{fourdst::composition::Composition}}\ comp2(\{\textcolor{stringliteral}{"{}He-\/4"{}}\},\ \{1.0\});} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ Mix\ them\ with\ a\ 50/50\ ratio\ using\ the\ '+'\ operator}} -\DoxyCodeLine{\ \ \ \ \mbox{\hyperlink{classfourdst_1_1composition_1_1_composition}{fourdst::composition::Composition}}\ mixed\ =\ comp1\ +\ comp2;} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ Mix\ them\ with\ a\ 75/25\ ratio\ using\ the\ mix()\ method}} -\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ 0.75\ of\ comp1,\ 0.25\ of\ comp2}} -\DoxyCodeLine{\ \ \ \ \mbox{\hyperlink{classfourdst_1_1composition_1_1_composition}{fourdst::composition::Composition}}\ mixed2\ =\ comp1.mix(comp2,\ 0.75);} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}50/50\ Mix\ H-\/1:\ "{}}\ <<\ mixed.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a9ea2b673341fdc67afeb0f0517a54c8c}{getMassFraction}}(\textcolor{stringliteral}{"{}H-\/1"{}})\ <<\ std::endl;\ \ \ \textcolor{comment}{//\ -\/>\ 0.5}} -\DoxyCodeLine{\ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}75/25\ Mix\ H-\/1:\ "{}}\ <<\ mixed2.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a9ea2b673341fdc67afeb0f0517a54c8c}{getMassFraction}}(\textcolor{stringliteral}{"{}H-\/1"{}})\ <<\ std::endl;\ \ \textcolor{comment}{//\ -\/>\ 0.75}} -\DoxyCodeLine{\}} - -\end{DoxyCode} -\hypertarget{index_autotoc_md20}{}\doxysubsubsubsection{\texorpdfstring{4. Error Handling}{4. Error Handling}}\label{index_autotoc_md20} -The library uses exceptions to report errors. Always wrap calls in a {\ttfamily try-\/catch} block for robust code. - - -\begin{DoxyCode}{0} -\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}\mbox{\hyperlink{composition_8h}{fourdst/composition/composition.h}}"{}}} -\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}\mbox{\hyperlink{exceptions__composition_8h}{fourdst/composition/exceptions/exceptions\_composition.h}}"{}}} -\DoxyCodeLine{} -\DoxyCodeLine{\textcolor{keywordtype}{void}\ error\_example()\ \{} -\DoxyCodeLine{\ \ \ \ \mbox{\hyperlink{classfourdst_1_1composition_1_1_composition}{fourdst::composition::Composition}}\ comp;} -\DoxyCodeLine{\ \ \ \ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a3ab4dcda0bfd1a35b169bcc57fe66725}{registerSymbol}}(\textcolor{stringliteral}{"{}H-\/1"{}});} -\DoxyCodeLine{\ \ \ \ comp.setMassFraction(\textcolor{stringliteral}{"{}H-\/1"{}},\ 1.0);} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \textcolor{keywordflow}{try}\ \{} -\DoxyCodeLine{\ \ \ \ \ \ \ \ \textcolor{comment}{//\ This\ will\ throw,\ because\ the\ composition\ is\ not\ finalized\ yet.}} -\DoxyCodeLine{\ \ \ \ \ \ \ \ \textcolor{keywordtype}{double}\ mass\ =\ comp.\mbox{\hyperlink{classfourdst_1_1composition_1_1_composition_a9ea2b673341fdc67afeb0f0517a54c8c}{getMassFraction}}(\textcolor{stringliteral}{"{}H-\/1"{}});} -\DoxyCodeLine{\ \ \ \ \}\ \textcolor{keywordflow}{catch}\ (\textcolor{keyword}{const}\ fourdst::composition::exceptions::CompositionNotFinalizedError\&\ e)\ \{} -\DoxyCodeLine{\ \ \ \ \ \ \ \ std::cerr\ <<\ \textcolor{stringliteral}{"{}Caught\ expected\ error:\ "{}}\ <<\ e.what()\ <<\ std::endl;} -\DoxyCodeLine{\ \ \ \ \}} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \textcolor{keywordflow}{try}\ \{} -\DoxyCodeLine{\ \ \ \ \ \ \ \ \textcolor{comment}{//\ This\ will\ throw,\ because\ "{}Li-\/6"{}\ was\ never\ registered.}} -\DoxyCodeLine{\ \ \ \ \ \ \ \ comp.setMassFraction(\textcolor{stringliteral}{"{}Li-\/6"{}},\ 0.1);} -\DoxyCodeLine{\ \ \ \ \}\ \textcolor{keywordflow}{catch}\ (\textcolor{keyword}{const}\ \mbox{\hyperlink{classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error}{fourdst::composition::exceptions::UnregisteredSymbolError}}\&\ e)\ \{} -\DoxyCodeLine{\ \ \ \ \ \ \ \ std::cerr\ <<\ \textcolor{stringliteral}{"{}Caught\ expected\ error:\ "{}}\ <<\ e.\mbox{\hyperlink{classfourdst_1_1composition_1_1exceptions_1_1_composition_error_ae44ceddb19da8a8cda7ee150b6826d08}{what}}()\ <<\ std::endl;} -\DoxyCodeLine{\ \ \ \ \}} -\DoxyCodeLine{\}} - -\end{DoxyCode} -\hypertarget{index_autotoc_md21}{}\doxysubsubsubsection{\texorpdfstring{5. Accessing Atomic Data}{5. Accessing Atomic Data}}\label{index_autotoc_md21} -You can directly access the static database of all known species. - - -\begin{DoxyCode}{0} -\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}fourdst/composition/species.h"{}}\ \textcolor{comment}{//\ Provides\ static\ instances\ like\ H\_1}} -\DoxyCodeLine{\textcolor{preprocessor}{\#include\ "{}fourdst/composition/atomicSpecies.h"{}}\ \textcolor{comment}{//\ Provides\ the\ main\ 'species'\ map}} -\DoxyCodeLine{} -\DoxyCodeLine{\textcolor{keywordtype}{void}\ data\_example()\ \{} -\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ Access\ via\ the\ map}} -\DoxyCodeLine{\ \ \ \ \textcolor{keyword}{const}\ \textcolor{keyword}{auto}\&\ fe56\ =\ \mbox{\hyperlink{namespacefourdst_1_1atomic_a3f619cc8f8b2cd718a4082c6adb0de90}{fourdst::atomic::species}}.at(\textcolor{stringliteral}{"{}Fe-\/56"{}});} -\DoxyCodeLine{\ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}Fe-\/56\ mass:\ "{}}\ <<\ fe56-\/>mass()\ <<\ std::endl;} -\DoxyCodeLine{} -\DoxyCodeLine{\ \ \ \ \textcolor{comment}{//\ Access\ via\ the\ static\ instance}} -\DoxyCodeLine{\ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}H-\/1\ spin:\ "{}}\ <<\ \mbox{\hyperlink{namespacefourdst_1_1atomic_a6766bc834fd656df51bdcf22f7d97877}{fourdst::atomic::H\_1}}.spin()\ <<\ std::endl;} -\DoxyCodeLine{\ \ \ \ std::cout\ <<\ \textcolor{stringliteral}{"{}F-\/18\ half-\/life:\ "{}}\ <<\ \mbox{\hyperlink{namespacefourdst_1_1atomic_a3c09ded079905f8c355f9ea87b6b191f}{fourdst::atomic::F\_18}}.halfLife()\ <<\ \textcolor{stringliteral}{"{}\ s"{}}\ <<\ std::endl;} -\DoxyCodeLine{\}} - \end{DoxyCode} \DoxyHorRuler{0} -\hypertarget{index_test_sec}{}\doxysection{\texorpdfstring{Testing}{Testing}}\label{index_test_sec} -{\ttfamily libcomposition} is tested using the Google\+Test framework. The test suite provides high coverage of the library\textquotesingle{}s functionality.\hypertarget{index_autotoc_md23}{}\doxysubsubsection{\texorpdfstring{Test Coverage Includes\+:}{Test Coverage Includes\+:}}\label{index_autotoc_md23} +\hypertarget{index_api_ref_sec}{}\doxysection{\texorpdfstring{API Reference}{API Reference}}\label{index_api_ref_sec} +For a complete list of all classes, methods, and functions, see the {\bfseries{Namespaces}} and {\bfseries{Classes}} sections of this generated documentation. + \begin{DoxyItemize} -\item {\bfseries{Atomic Data Validation}}\+: Spot checks on isotopic properties (mass, half-\/life, spin) for a wide range of elements to ensure the underlying data files are parsed and represented correctly. -\item {\bfseries{Core {\ttfamily Composition} Workflow}}\+: Verification of object construction, symbol registration (for both valid and invalid symbols), and the complete workflow of setting and getting both mass and number fractions. -\item {\bfseries{Finalization Logic}}\+: Ensures that {\ttfamily finalize()} is a required step before querying data. Tests the validation logic for compositions that sum to 1.\+0 and the auto-\/normalization feature ({\ttfamily finalize(true)}). -\item {\bfseries{Advanced Features}}\+: Dedicated tests for {\ttfamily mix()}, {\ttfamily subset()}, {\ttfamily set\+Composition\+Mode()}, and the calculation of derived quantities like {\ttfamily get\+Molar\+Abundance()} and {\ttfamily get\+Mean\+Atomic\+Number()}. -\item {\bfseries{Exception Handling}}\+: Confirms that invalid operations (e.\+g., using an unregistered symbol, mixing un-\/finalized compositions) correctly throw exceptions from the {\ttfamily \doxylink{namespacefourdst_1_1composition_1_1exceptions}{fourdst\+::composition\+::exceptions}} hierarchy. +\item Namespace overview\+: {\ttfamily \doxylink{namespacefourdst_1_1composition}{fourdst\+::composition}}, {\ttfamily \doxylink{namespacefourdst_1_1atomic}{fourdst\+::atomic}} +\item Core classes\+: {\ttfamily \doxylink{classfourdst_1_1composition_1_1_composition}{fourdst\+::composition\+::\+Composition}}, {\ttfamily fourdst\+::composition\+::\+Composition\+Abstract} +\item Helper utilities\+: {\ttfamily build\+Composition\+From\+Mass\+Fractions} +\item Exception hierarchy\+: {\ttfamily \doxylink{namespacefourdst_1_1composition_1_1exceptions}{fourdst\+::composition\+::exceptions}} \end{DoxyItemize} \DoxyHorRuler{0} -\hypertarget{index_api_sec}{}\doxysection{\texorpdfstring{API Reference}{API Reference}}\label{index_api_sec} -For a complete list of all classes, methods, and functions, please see the \texorpdfstring{$\ast$}{*}\texorpdfstring{$\ast$}{*}\href{namespaces.html}{\texttt{ Namespaces}}\texorpdfstring{$\ast$}{*}\texorpdfstring{$\ast$}{*} and \texorpdfstring{$\ast$}{*}\texorpdfstring{$\ast$}{*}\href{annotated.html}{\texttt{ Classes}}\texorpdfstring{$\ast$}{*}\texorpdfstring{$\ast$}{*} sections of this documentation. \ No newline at end of file +\hypertarget{index_test_sec}{}\doxysection{\texorpdfstring{Testing Overview}{Testing Overview}}\label{index_test_sec} +The test suite (Google\+Test) exercises\+: +\begin{DoxyItemize} +\item Species database integrity (selected property spot checks). +\item Registration and abundance setting (symbols vs species overloads). +\item Mass fraction utility construction and validation tolerances. +\item Canonical composition correctness (X + Y + Z ≈ 1.\+0). +\item Vector interface ordering and index lookup consistency. +\item Exception pathways for unknown/unregistered symbols and invalid compositions. +\end{DoxyItemize} + +Use tolerances (e.\+g. 1e-\/12–1e-\/14) when comparing floating‑point derived quantities in custom tests. \ No newline at end of file diff --git a/docs/latex/refman.tex b/docs/latex/refman.tex index 05c5076..f220762 100644 --- a/docs/latex/refman.tex +++ b/docs/latex/refman.tex @@ -220,7 +220,7 @@ \vspace*{7cm} \begin{center}% {\Large fourdst\+::libcomposition}\\ - [1ex]\large v2.\+0.\+0 \\ + [1ex]\large v2.\+0.\+1 \\ \vspace*{1cm} {\large Generated by Doxygen 1.13.2}\\ \end{center} diff --git a/docs/static/mainpage.md b/docs/static/mainpage.md index a345bc8..e461e63 100644 --- a/docs/static/mainpage.md +++ b/docs/static/mainpage.md @@ -2,15 +2,21 @@ @section intro_sec Introduction -`libcomposition` is a modern C++23 library designed for the creation, manipulation, and analysis of chemical compositions, with a focus on astrophysical applications. It provides a robust and user-friendly interface for handling material compositions defined by mass or number fractions. +`libcomposition` is a modern, C++23 library, for the creation, manipulation, and analysis of astrophysical chemical +compositions. It provides a robust and type‑safe interface for assembling a set of isotopes together with their molar +abundances and for deriving commonly used bulk properties (mass fractions, number fractions, canonical X/Y/Z, mean +particle mass, and electron abundance). `libcomposition` is designed to be tighly integrated into SERiF and related +projects such as GridFire. ### Key Features -- **Dual-Mode Operation**: Natively supports compositions defined by **mass fraction** or **number fraction**. -- **Rich Atomic Database**: Includes a comprehensive, header-only database of isotopic properties (mass, half-life, spin, etc.) generated from the AME2020 and NUBASE2020 evaluations. -- **Type Safety and Error Handling**: Utilizes a clear exception hierarchy to report errors, such as using an unregistered isotope or accessing data from a non-validated composition. -- **Powerful Functionality**: Core features include mixing, subsetting, and on-the-fly conversion between mass and number fractions. -- **Easy Integration**: Designed for seamless integration with other projects using the Meson build system and `pkg-config`. +- **Type–Safe Species Representation**: Strongly typed isotopes (`fourdst::atomic::Species`) generated from evaluated nuclear data (AME2020 / NUBASE2020). +- **Molar Abundance Core**: Stores absolute molar abundances and derives all secondary quantities (mass / number fractions, mean particle mass, electron abundance) on demand, with internal caching. +- **Canonical Composition Support**: Direct computation of canonical (X: Hydrogen, Y: Helium, Z: Metals) mass fractions via `getCanonicalComposition()`. +- **Convenience Construction**: Helper utilities for constructing compositions from a vector or set of mass fractions (`buildCompositionFromMassFractions`). +- **Deterministic Ordering**: Species are always stored and iterated lightest→heaviest (ordering defined by atomic mass) enabling uniform vector interfaces. +- **Clear Exception Hierarchy**: Explicit error signaling for invalid symbols, unregistered species, and inconsistent input data. +- **Meson + pkg-config Integration**: Simple build, install, and consumption in external projects. --- @@ -22,7 +28,7 @@ **Setup the build directory:** -The first step is to use meson to set up an out of source build. Note that this means that you can have multiple builds configured and cleanly seperated! +The first step is to use meson to set up an out of source build. Note that this means that you can have multiple builds configured and cleanly separated! ```bash meson setup builddir @@ -30,13 +36,13 @@ meson setup builddir **Compile the library:** -meson by default uses ninja to compile so it should be very fast; however, gcc is very slow when compiling the species database so that migth take some time (clang tends to be very fast for this). +meson by default uses ninja to compile so it should be very fast; however, gcc is very slow when compiling the species database so that might take some time (clang tends to be very fast for this). ```bash meson compile -C builddir ``` - **Install the library:** +**Install the library:** This will also install a pkg-config file! @@ -46,7 +52,7 @@ sudo meson install -C builddir ### Build Options -You can enable the generation of a `pkg-config` file during the setup step, which simplifies linking the library in other projects. by default this is true; it can be useful to disable this when using some build system orgestrator (such as meson-python). +You can enable the generation of a `pkg-config` file during the setup step, which simplifies linking the library in other projects. By default this is true; it can be useful to disable this when using some build system orchestrator (such as meson-python). ```bash # Enable pkg-config file generation @@ -57,6 +63,183 @@ meson setup builddir -Dpkg-config=true @section usage_sec Usage +Below are focused examples illustrating the current API. All examples assume headers are available via pkg-config or your include path. + +#### 1. Constructing a Composition from Symbols + +```cpp +#include +#include "fourdst/composition/composition.h" + +int main() { + using namespace fourdst::composition; + + // Register symbols upon construction (no molar abundances yet -> default 0.0) + Composition comp({"H-1", "He-4", "C-12"}); + + // Set molar abundances (absolute counts; they need not sum to 1.0) + comp.setMolarAbundance("H-1", 10.0); + comp.setMolarAbundance("He-4", 3.0); + comp.setMolarAbundance("C-12", 0.25); + + // Query derived properties + double x_h1 = comp.getMassFraction("H-1"); + double y_he4 = comp.getNumberFraction("He-4"); + auto canon = comp.getCanonicalComposition(); // X, Y, Z mass fractions + + std::cout << "H-1 mass fraction: " << x_h1 << "\n"; + std::cout << "He-4 number fraction: " << y_he4 << "\n"; + std::cout << canon << "\n"; // +} +``` + +#### 2. Constructing from Strongly Typed Species + +```cpp +#include +#include "fourdst/composition/composition.h" +#include "fourdst/atomic/species.h" + +int main() { + using namespace fourdst::composition; + using namespace fourdst::atomic; + + // Build directly from species constants + Composition comp(std::vector{H_1, He_4, O_16}); + + comp.setMolarAbundance(H_1, 5.0); + comp.setMolarAbundance(He_4, 2.5); + comp.setMolarAbundance(O_16, 0.1); + + std::cout << "Mean particle mass: " << comp.getMeanParticleMass() << " g/mol\n"; + std::cout << "Electron abundance (Ye): " << comp.getElectronAbundance() << "\n"; +} +``` + +#### 3. Building from Mass Fractions (Helper Utility) + +```cpp +#include +#include "fourdst/composition/utils.h" + +int main() { + using namespace fourdst::composition; + + std::vector symbols = {"H-1", "He-4", "C-12"}; + std::vector mf = {0.70, 0.28, 0.02}; // Must sum to ~1 within tolerance + + Composition comp = buildCompositionFromMassFractions(symbols, mf); + + auto canon = comp.getCanonicalComposition(); + std::cout << canon << "\n"; +} +``` + +#### 4. Iterating and Sorted Vector Interfaces + +```cpp +#include +#include "fourdst/composition/composition.h" + +int main() { + using namespace fourdst::composition; + + Composition comp({"H-1", "C-12", "He-4"}); // Internally sorted by mass (H < He < C) + comp.setMolarAbundance({"H-1", "He-4", "C-12"}, {10.0, 3.0, 0.25}); + + // Ordered iteration (lightest -> heaviest) + for (const auto &[sp, y] : comp) { + std::cout << sp << ": molar = " << y << "\n"; + } + + // Vector access (index corresponds to ordering by atomic mass) + auto molarVec = comp.getMolarAbundanceVector(); + auto massVec = comp.getMassFractionVector(); + + size_t idx_he4 = comp.getSpeciesIndex("He-4"); + std::cout << "He-4 index: " << idx_he4 << ", molar abundance at index: " << molarVec[idx_he4] << "\n"; +} +``` + +#### 5. Accessing Specific Derived Quantities + +```cpp +// Assume 'comp' is already populated. + +double mf_c12 = comp.getMassFraction("C-12"); +double nf_c12 = comp.getNumberFraction("C-12"); +double mol_c12 = comp.getMolarAbundance("C-12"); +double meanA = comp.getMeanParticleMass(); +double Ye = comp.getElectronAbundance(); +auto canon = comp.getCanonicalComposition(); +``` + +#### 6. Exception Handling Examples + +```cpp +#include +#include "fourdst/composition/composition.h" +#include "fourdst/composition/exceptions/exceptions_composition.h" + +int main() { + using namespace fourdst::composition; + using namespace fourdst::composition::exceptions; + + Composition comp; + + try { + // Unknown symbol (not in species database) + comp.registerSymbol("Xx-999"); + } catch (const UnknownSymbolError &e) { + std::cerr << "Caught UnknownSymbolError: " << e.what() << "\n"; + } + + comp.registerSymbol("H-1"); + try { + // Unregistered symbol used in a setter + comp.setMolarAbundance("He-4", 1.0); // He-4 not registered yet + } catch (const UnregisteredSymbolError &e) { + std::cerr << "Caught UnregisteredSymbolError: " << e.what() << "\n"; + } + + comp.registerSymbol("He-4"); + try { + comp.setMolarAbundance("H-1", -3.0); + } catch (const InvalidCompositionError &e) { + std::cerr << "Caught InvalidCompositionError: " << e.what() << "\n"; + } + + // Mass fraction construction validation + try { + Composition bad = buildCompositionFromMassFractions({"H-1", "He-4"}, {0.6, 0.5}); // sums to 1.1 + } catch (const InvalidCompositionError &e) { + std::cerr << "Caught InvalidCompositionError: " << e.what() << "\n"; + } +} +``` + +--- + +@section exceptions_sec Possible Exception States + +The library surfaces errors through a focused hierarchy in `fourdst::composition::exceptions`: + +| Exception Type | When It Occurs | +|----------------|----------------| +| `UnknownSymbolError` | A string symbol does not correspond to any known isotope in the compiled species database. | +| `UnregisteredSymbolError` | A valid species/symbol is used before being registered with a Composition instance. | +| `InvalidCompositionError` | Construction from mass fractions fails validation (sum deviates from unity beyond tolerance) or canonical (X+Y+Z) check fails. | +| `CompositionError` | Base class; may be thrown for generic composition-level issues (e.g. negative abundances via the documented `InvalidAbundanceError` contract). | + +Recommended patterns: +- Validate externally provided symbol lists before calling bulk registration. +- Use species‑based overloads (strongly typed) where possible for slightly lower overhead (no symbol resolution). +- Wrap construction from mass fractions in a try/catch to surface normalization issues early. + +--- + +@section api_sec Linking and Integration + ### Linking with pkg-config If you installed `libcomposition` with the `pkg-config` option enabled, you can get the necessary compiler and linker flags easily: @@ -74,165 +257,27 @@ pkg-config --libs fourdst_composition g++ my_app.cpp $(pkg-config --cflags --libs fourdst_composition) -o my_app ``` -### C++ Usage Examples +--- -#### 1. Basic Mass Fraction Composition +@section api_ref_sec API Reference -The most common use case is defining a composition by mass fractions (X, Y, Z). +For a complete list of all classes, methods, and functions, see the **Namespaces** and **Classes** sections of this generated documentation. -```cpp -#include -#include "fourdst/composition/composition.h" - -int main() { - // 1. Create a composition object - fourdst::composition::Composition comp; - - // 2. Register the symbols you want to use - comp.registerSymbol("H-1"); - comp.registerSymbol("He-4"); - - // 3. Set their mass fractions - comp.setMassFraction("H-1", 0.75); - comp.setMassFraction("He-4", 0.25); - - // 4. Finalize the composition to validate it and compute global properties - if (comp.finalize()) { - std::cout << "Composition finalized successfully!" << std::endl; - std::cout << "H-1 Mass Fraction: " << comp.getMassFraction("H-1") << std::endl; - std::cout << "Mean Particle Mass: " << comp.getMeanParticleMass() << " g/mol" << std::endl; - } else { - std::cerr << "Failed to finalize composition." << std::endl; - } - - return 0; -} -``` - -#### 2. Number Fraction Composition and Mode Switching - -The library can also work with number (mole) fractions and switch between modes. - -```cpp -#include "fourdst/composition/composition.h" -#include "fourdst/composition/exceptions/exceptions_composition.h" - -void number_fraction_example() { - fourdst::composition::Composition comp; - - // Register symbols in number fraction mode - comp.registerSymbol("H-1", false); // massFracMode = false - comp.registerSymbol("He-4", false); - - comp.setNumberFraction("H-1", 0.9); - comp.setNumberFraction("He-4", 0.1); - - if (comp.finalize()) { - // We can get number fractions directly - std::cout << "He-4 Number Fraction: " << comp.getNumberFraction("He-4") << std::endl; - - // Or get the equivalent mass fraction - std::cout << "He-4 Mass Fraction: " << comp.getMassFraction("He-4") << std::endl; - - // Switch the entire composition to mass fraction mode - comp.setCompositionMode(true); // true for mass fraction mode - - // Now, getting the mass fraction is a direct lookup - std::cout << "He-4 Mass Fraction (after mode switch): " << comp.getMassFraction("He-4") << std::endl; - } -} -``` - -#### 3. Mixing Two Compositions - -You can easily mix two compositions. The library handles the union of all species. - -```cpp -#include "fourdst/composition/composition.h" - -void mixing_example() { - // Composition 1: Pure Hydrogen - fourdst::composition::Composition comp1({"H-1"}, {1.0}); - - // Composition 2: Pure Helium - fourdst::composition::Composition comp2({"He-4"}, {1.0}); - - // Mix them with a 50/50 ratio using the '+' operator - fourdst::composition::Composition mixed = comp1 + comp2; - - // Mix them with a 75/25 ratio using the mix() method - // 0.75 of comp1, 0.25 of comp2 - fourdst::composition::Composition mixed2 = comp1.mix(comp2, 0.75); - - std::cout << "50/50 Mix H-1: " << mixed.getMassFraction("H-1") << std::endl; // -> 0.5 - std::cout << "75/25 Mix H-1: " << mixed2.getMassFraction("H-1") << std::endl; // -> 0.75 -} -``` - -#### 4. Error Handling - -The library uses exceptions to report errors. Always wrap calls in a `try-catch` block for robust code. - -```cpp -#include "fourdst/composition/composition.h" -#include "fourdst/composition/exceptions/exceptions_composition.h" - -void error_example() { - fourdst::composition::Composition comp; - comp.registerSymbol("H-1"); - comp.setMassFraction("H-1", 1.0); - - try { - // This will throw, because the composition is not finalized yet. - double mass = comp.getMassFraction("H-1"); - } catch (const fourdst::composition::exceptions::CompositionNotFinalizedError& e) { - std::cerr << "Caught expected error: " << e.what() << std::endl; - } - - try { - // This will throw, because "Li-6" was never registered. - comp.setMassFraction("Li-6", 0.1); - } catch (const fourdst::composition::exceptions::UnregisteredSymbolError& e) { - std::cerr << "Caught expected error: " << e.what() << std::endl; - } -} -``` - -#### 5. Accessing Atomic Data - -You can directly access the static database of all known species. - -```cpp -#include "fourdst/composition/species.h" // Provides static instances like H_1 -#include "fourdst/composition/atomicSpecies.h" // Provides the main 'species' map - -void data_example() { - // Access via the map - const auto& fe56 = fourdst::atomic::species.at("Fe-56"); - std::cout << "Fe-56 mass: " << fe56->mass() << std::endl; - - // Access via the static instance - std::cout << "H-1 spin: " << fourdst::atomic::H_1.spin() << std::endl; - std::cout << "F-18 half-life: " << fourdst::atomic::F_18.halfLife() << " s" << std::endl; -} -``` +- Namespace overview: `fourdst::composition`, `fourdst::atomic` +- Core classes: `fourdst::composition::Composition`, `fourdst::composition::CompositionAbstract` +- Helper utilities: `buildCompositionFromMassFractions` +- Exception hierarchy: `fourdst::composition::exceptions` --- -@section test_sec Testing +@section test_sec Testing Overview -`libcomposition` is tested using the GoogleTest framework. The test suite provides high coverage of the library's functionality. +The test suite (GoogleTest) exercises: +- Species database integrity (selected property spot checks). +- Registration and abundance setting (symbols vs species overloads). +- Mass fraction utility construction and validation tolerances. +- Canonical composition correctness (X + Y + Z ≈ 1.0). +- Vector interface ordering and index lookup consistency. +- Exception pathways for unknown/unregistered symbols and invalid compositions. -### Test Coverage Includes: - -- **Atomic Data Validation**: Spot checks on isotopic properties (mass, half-life, spin) for a wide range of elements to ensure the underlying data files are parsed and represented correctly. -- **Core `Composition` Workflow**: Verification of object construction, symbol registration (for both valid and invalid symbols), and the complete workflow of setting and getting both mass and number fractions. -- **Finalization Logic**: Ensures that `finalize()` is a required step before querying data. Tests the validation logic for compositions that sum to 1.0 and the auto-normalization feature (`finalize(true)`). -- **Advanced Features**: Dedicated tests for `mix()`, `subset()`, `setCompositionMode()`, and the calculation of derived quantities like `getMolarAbundance()` and `getMeanAtomicNumber()`. -- **Exception Handling**: Confirms that invalid operations (e.g., using an unregistered symbol, mixing un-finalized compositions) correctly throw exceptions from the `fourdst::composition::exceptions` hierarchy. - ---- - -@section api_sec API Reference - -For a complete list of all classes, methods, and functions, please see the **Namespaces** and **Classes** sections of this documentation. +Use tolerances (e.g. 1e-12–1e-14) when comparing floating‑point derived quantities in custom tests. diff --git a/readme.md b/readme.md index b98d4c2..067597b 100644 --- a/readme.md +++ b/readme.md @@ -1,23 +1,261 @@ -# libcomposition +![logo](assets/logo/logo.png) +[documentation](https://4d-star.github.io/libcomposition/html/) -libcomposition is the chemistry tracking tool used by SERiF and related products. +# Introduction -This has been broken out of the main serif project to allow for more modularity +`libcomposition` is a modern, C++23 library, for the creation, manipulation, and analysis of astrophysical chemical +compositions. It provides a robust and type‑safe interface for assembling a set of isotopes together with their molar +abundances and for deriving commonly used bulk properties (mass fractions, number fractions, canonical X/Y/Z, mean +particle mass, and electron abundance). `libcomposition` is designed to be tighly integrated into SERiF and related +projects such as GridFire. -## Building -In order to build libconstants you need `meson>=1.5.0`. This can be installed with `pip` +### Key Features + +- **Type–Safe Species Representation**: Strongly typed isotopes (`fourdst::atomic::Species`) generated from evaluated nuclear data (AME2020 / NUBASE2020). +- **Molar Abundance Core**: Stores absolute molar abundances and derives all secondary quantities (mass / number fractions, mean particle mass, electron abundance) on demand, with internal caching. +- **Canonical Composition Support**: Direct computation of canonical (X: Hydrogen, Y: Helium, Z: Metals) mass fractions via `getCanonicalComposition()`. +- **Convenience Construction**: Helper utilities for constructing compositions from a vector or set of mass fractions (`buildCompositionFromMassFractions`). +- **Deterministic Ordering**: Species are always stored and iterated lightest→heaviest (ordering defined by atomic mass) enabling uniform vector interfaces. +- **Clear Exception Hierarchy**: Explicit error signaling for invalid symbols, unregistered species, and inconsistent input data. +- **Meson + pkg-config Integration**: Simple build, install, and consumption in external projects. + +--- + +# Installation + +libcomposition can be installed either from source or as part of the `fourdst` project. + +`libcomposition` uses the Meson build system. A C++23 compatible compiler is required. + +### Build Steps + +**Setup the build directory:** + +The first step is to use meson to set up an out of source build. Note that this means that you can have multiple builds configured and cleanly separated! ```bash -pip install "meson>=1.5.0" +meson setup builddir ``` -Then from the root libcomposition directory it is as simple as +**Compile the library:** + +meson by default uses ninja to compile so it should be very fast; however, gcc is very slow when compiling the species database so that might take some time (clang tends to be very fast for this). ```bash -meson setup build --buildtype=release -meson compile -C build -meson test -C build +meson compile -C builddir ``` -this will auto generate a pkg-config file for you so that linking other libraries to libcomposition is easy. +**Install the library:** +This will also install a pkg-config file! + +```bash +sudo meson install -C builddir +``` + +### Build Options + +You can enable the generation of a `pkg-config` file during the setup step, which simplifies linking the library in other projects. By default this is true; it can be useful to disable this when using some build system orchestrator (such as meson-python). + +```bash +# Enable pkg-config file generation +meson setup builddir -Dpkg-config=true +``` + +--- + +# Usage + +Below are focused examples illustrating the current API. All examples assume headers are available via pkg-config or your include path. + +#### 1. Constructing a Composition from Symbols + +```cpp +#include +#include "fourdst/composition/composition.h" + +int main() { + using namespace fourdst::composition; + + // Register symbols upon construction (no molar abundances yet -> default 0.0) + Composition comp({"H-1", "He-4", "C-12"}); + + // Set molar abundances (absolute counts; they need not sum to 1.0) + comp.setMolarAbundance("H-1", 10.0); + comp.setMolarAbundance("He-4", 3.0); + comp.setMolarAbundance("C-12", 0.25); + + // Query derived properties + double x_h1 = comp.getMassFraction("H-1"); + double y_he4 = comp.getNumberFraction("He-4"); + auto canon = comp.getCanonicalComposition(); // X, Y, Z mass fractions + + std::cout << "H-1 mass fraction: " << x_h1 << "\n"; + std::cout << "He-4 number fraction: " << y_he4 << "\n"; + std::cout << canon << "\n"; // +} +``` + +#### 2. Constructing from Strongly Typed Species + +```cpp +#include +#include "fourdst/composition/composition.h" +#include "fourdst/atomic/species.h" + +int main() { + using namespace fourdst::composition; + using namespace fourdst::atomic; + + // Build directly from species constants + Composition comp(std::vector{H_1, He_4, O_16}); + + comp.setMolarAbundance(H_1, 5.0); + comp.setMolarAbundance(He_4, 2.5); + comp.setMolarAbundance(O_16, 0.1); + + std::cout << "Mean particle mass: " << comp.getMeanParticleMass() << " g/mol\n"; + std::cout << "Electron abundance (Ye): " << comp.getElectronAbundance() << "\n"; +} +``` + +#### 3. Building from Mass Fractions (Helper Utility) + +```cpp +#include +#include "fourdst/composition/utils.h" + +int main() { + using namespace fourdst::composition; + + std::vector symbols = {"H-1", "He-4", "C-12"}; + std::vector mf = {0.70, 0.28, 0.02}; // Must sum to ~1 within tolerance + + Composition comp = buildCompositionFromMassFractions(symbols, mf); + + auto canon = comp.getCanonicalComposition(); + std::cout << canon << "\n"; +} +``` + +#### 4. Iterating and Sorted Vector Interfaces + +```cpp +#include +#include "fourdst/composition/composition.h" + +int main() { + using namespace fourdst::composition; + + Composition comp({"H-1", "C-12", "He-4"}); // Internally sorted by mass (H < He < C) + comp.setMolarAbundance({"H-1", "He-4", "C-12"}, {10.0, 3.0, 0.25}); + + // Ordered iteration (lightest -> heaviest) + for (const auto &[sp, y] : comp) { + std::cout << sp << ": molar = " << y << "\n"; + } + + // Vector access (index corresponds to ordering by atomic mass) + auto molarVec = comp.getMolarAbundanceVector(); + auto massVec = comp.getMassFractionVector(); + + size_t idx_he4 = comp.getSpeciesIndex("He-4"); + std::cout << "He-4 index: " << idx_he4 << ", molar abundance at index: " << molarVec[idx_he4] << "\n"; +} +``` + +#### 5. Accessing Specific Derived Quantities + +```cpp +// Assume 'comp' is already populated. + +double mf_c12 = comp.getMassFraction("C-12"); +double nf_c12 = comp.getNumberFraction("C-12"); +double mol_c12 = comp.getMolarAbundance("C-12"); +double meanA = comp.getMeanParticleMass(); +double Ye = comp.getElectronAbundance(); +auto canon = comp.getCanonicalComposition(); +``` + +#### 6. Exception Handling Examples + +```cpp +#include +#include "fourdst/composition/composition.h" +#include "fourdst/composition/exceptions/exceptions_composition.h" + +int main() { + using namespace fourdst::composition; + using namespace fourdst::composition::exceptions; + + Composition comp; + + try { + // Unknown symbol (not in species database) + comp.registerSymbol("Xx-999"); + } catch (const UnknownSymbolError &e) { + std::cerr << "Caught UnknownSymbolError: " << e.what() << "\n"; + } + + comp.registerSymbol("H-1"); + try { + // Unregistered symbol used in a setter + comp.setMolarAbundance("He-4", 1.0); // He-4 not registered yet + } catch (const UnregisteredSymbolError &e) { + std::cerr << "Caught UnregisteredSymbolError: " << e.what() << "\n"; + } + + comp.registerSymbol("He-4"); + try { + comp.setMolarAbundance("H-1", -3.0); + } catch (const InvalidCompositionError &e) { + std::cerr << "Caught InvalidCompositionError: " << e.what() << "\n"; + } + + // Mass fraction construction validation + try { + Composition bad = buildCompositionFromMassFractions({"H-1", "He-4"}, {0.6, 0.5}); // sums to 1.1 + } catch (const InvalidCompositionError &e) { + std::cerr << "Caught InvalidCompositionError: " << e.what() << "\n"; + } +} +``` + +--- + +@section exceptions_sec Possible Exception States + +The library surfaces errors through a focused hierarchy in `fourdst::composition::exceptions`: + +| Exception Type | When It Occurs | +|----------------|----------------| +| `UnknownSymbolError` | A string symbol does not correspond to any known isotope in the compiled species database. | +| `UnregisteredSymbolError` | A valid species/symbol is used before being registered with a Composition instance. | +| `InvalidCompositionError` | Construction from mass fractions fails validation (sum deviates from unity beyond tolerance) or canonical (X+Y+Z) check fails. | +| `CompositionError` | Base class; may be thrown for generic composition-level issues (e.g. negative abundances via the documented `InvalidAbundanceError` contract). | + +Recommended patterns: +- Validate externally provided symbol lists before calling bulk registration. +- Use species‑based overloads (strongly typed) where possible for slightly lower overhead (no symbol resolution). +- Wrap construction from mass fractions in a try/catch to surface normalization issues early. + +--- + +# Linking and Integration + +### Linking with pkg-config + +If you installed `libcomposition` with the `pkg-config` option enabled, you can get the necessary compiler and linker flags easily: + +```bash +# Get compiler flags (include paths) +pkg-config --cflags fourdst_composition + +# Get linker flags (library paths and names) +pkg-config --libs fourdst_composition +``` + +**Example compilation command:** +```bash +g++ my_app.cpp $(pkg-config --cflags --libs fourdst_composition) -o my_app +``` \ No newline at end of file diff --git a/src/composition/include/fourdst/composition/composition.h b/src/composition/include/fourdst/composition/composition.h index 0030629..be834a7 100644 --- a/src/composition/include/fourdst/composition/composition.h +++ b/src/composition/include/fourdst/composition/composition.h @@ -387,7 +387,7 @@ namespace fourdst::composition { * * @throws exceptions::UnknownSymbolError if the symbol is not in the atomic species database. * @throws exceptions::UnregisteredSymbolError if the symbol is not in the composition. - * @throws exceptions::InvalidAbundanceError if the molar abundance is negative. + * @throws exceptions::InvalidCompositionError if the molar abundance is negative. * * @par Example: * @code @@ -407,7 +407,7 @@ namespace fourdst::composition { * @param molar_abundance The molar abundance to set. * * @throws exceptions::UnregisteredSymbolError if the isotope is not registered in the composition. - * @throws exceptions::InvalidAbundanceError if the molar abundance is negative. + * @throws exceptions::InvalidCompositionError if the molar abundance is negative. * * @par Example: * @code @@ -432,7 +432,7 @@ namespace fourdst::composition { * * @throws exceptions::UnknownSymbolError if any symbol is not in the atomic species database. * @throws exceptions::UnregisteredSymbolError if any symbol is not in the composition. - * @throws exceptions::InvalidAbundanceError if any molar abundance is negative. + * @throws exceptions::InvalidCompositionError if any molar abundance is negative. * * @par Example: * @code @@ -451,7 +451,7 @@ namespace fourdst::composition { * @param molar_abundances The molar abundances to set. * * @throws exceptions::UnregisteredSymbolError if any isotope is not registered in the composition. - * @throws exceptions::InvalidAbundanceError if any molar abundance is negative. + * @throws exceptions::InvalidCompositionError if any molar abundance is negative. * * @par Example: * @code @@ -475,7 +475,7 @@ namespace fourdst::composition { * * @throws exceptions::UnknownSymbolError if any symbol is not in the atomic species database. * @throws exceptions::UnregisteredSymbolError if any symbol is not in the composition. - * @throws exceptions::InvalidAbundanceError if any molar abundance is negative. + * @throws exceptions::InvalidCompositionError if any molar abundance is negative. * * @par Example: * @code @@ -495,7 +495,7 @@ namespace fourdst::composition { * @param molar_abundances The molar abundances to set. * * @throws exceptions::UnregisteredSymbolError if any isotope is not registered in the composition. - * @throws exceptions::InvalidAbundanceError if any molar abundance is negative. + * @throws exceptions::InvalidCompositionError if any molar abundance is negative. * * @par Example: * @code