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perf(CompositionEntry): made symbol and isotope std::optional for comopsition entry so that construction can be cheaper

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This commit is contained in:
Emily Boudreaux
2025-10-22 10:12:59 -04:00
parent 8be8ac3b65
commit 36849783f5
2 changed files with 12 additions and 14 deletions
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5
src/composition/include/fourdst/composition/composition.h
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@@ -25,6 +25,7 @@
#include <set> #include <set>
#include <utility> #include <utility>
#include <optional>
#include "fourdst/config/config.h" #include "fourdst/config/config.h"
#include "fourdst/logging/logging.h" #include "fourdst/logging/logging.h"
@@ -82,8 +83,8 @@ namespace fourdst::composition {
* fraction or number fraction). It manages the state and conversions for that single entry. * fraction or number fraction). It manages the state and conversions for that single entry.
*/ */
struct CompositionEntry { struct CompositionEntry {
std::string m_symbol; ///< The chemical symbol of the species (e.g., "H-1", "Fe-56"). std::optional<std::string> m_symbol = std::nullopt; ///< The chemical symbol of the species (e.g., "H-1", "Fe-56").
atomic::Species m_isotope; ///< The `atomic::Species` object containing detailed isotope data. std::optional<atomic::Species> m_isotope = std::nullopt; ///< The `atomic::Species` object containing detailed isotope data.
bool m_massFracMode = true; ///< The mode of the composition entry. True if mass fraction, false if number fraction. bool m_massFracMode = true; ///< The mode of the composition entry. True if mass fraction, false if number fraction.
double m_massFraction = 0.0; ///< The mass fraction of the species. Valid only if `m_massFracMode` is true. double m_massFraction = 0.0; ///< The mass fraction of the species. Valid only if `m_massFracMode` is true.

21
src/composition/lib/composition.cpp
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@@ -66,10 +66,7 @@ namespace {
namespace fourdst::composition { namespace fourdst::composition {
CompositionEntry::CompositionEntry() : CompositionEntry::CompositionEntry() = default;
m_symbol("H-1"),
m_isotope(fourdst::atomic::species.at("H-1")),
m_initialized(false) {}
CompositionEntry::CompositionEntry( CompositionEntry::CompositionEntry(
const std::string& symbol, const std::string& symbol,
@@ -96,7 +93,7 @@ namespace fourdst::composition {
} }
std::string CompositionEntry::symbol() const { std::string CompositionEntry::symbol() const {
return m_symbol; return m_symbol.value();
} }
double CompositionEntry::mass_fraction() const { double CompositionEntry::mass_fraction() const {
@@ -104,7 +101,7 @@ namespace fourdst::composition {
throw exceptions::CompositionModeError("Composition entry is in number fraction mode."); throw exceptions::CompositionModeError("Composition entry is in number fraction mode.");
} }
// X_i = (moles_i / mass_total) * (mass_i / moles_i) = m_molesPerMass * A_i // X_i = (moles_i / mass_total) * (mass_i / moles_i) = m_molesPerMass * A_i
return m_molesPerMass * m_isotope.mass(); return m_molesPerMass * m_isotope->mass();
} }
double CompositionEntry::number_fraction() const { double CompositionEntry::number_fraction() const {
@@ -128,7 +125,7 @@ namespace fourdst::composition {
} }
atomic::Species CompositionEntry::isotope() const { atomic::Species CompositionEntry::isotope() const {
return m_isotope; return m_isotope.value();
} }
void CompositionEntry::setMassFraction( void CompositionEntry::setMassFraction(
@@ -138,10 +135,10 @@ namespace fourdst::composition {
throw exceptions::CompositionModeError("Composition entry is in number fraction mode."); throw exceptions::CompositionModeError("Composition entry is in number fraction mode.");
} }
// Set the invariant from the given mass fraction // Set the invariant from the given mass fraction
if (m_isotope.mass() == 0.0) { if (m_isotope->mass() == 0.0) {
m_molesPerMass = 0.0; m_molesPerMass = 0.0;
} else { } else {
m_molesPerMass = mass_fraction / m_isotope.mass(); m_molesPerMass = mass_fraction / m_isotope->mass();
} }
} }
@@ -705,7 +702,7 @@ namespace fourdst::composition {
for (const auto &val: m_compositions | std::views::values) { for (const auto &val: m_compositions | std::views::values) {
// Sum of (X_i * Z_i / A_i) // Sum of (X_i * Z_i / A_i)
zSum += (val.mass_fraction() * val.m_isotope.z())/val.m_isotope.a(); zSum += (val.mass_fraction() * val.m_isotope->z())/val.m_isotope->a();
} }
// <Z> = <A> * sum(X_i * Z_i / A_i) // <Z> = <A> * sum(X_i * Z_i / A_i)
@@ -725,7 +722,7 @@ namespace fourdst::composition {
double Ye = 0.0; double Ye = 0.0;
for (const auto &val: m_compositions | std::views::values) { for (const auto &val: m_compositions | std::views::values) {
Ye += (val.mass_fraction() * val.m_isotope.z())/val.m_isotope.a(); Ye += (val.mass_fraction() * val.m_isotope->z())/val.m_isotope->a();
} }
m_cache.Ye = Ye; m_cache.Ye = Ye;
return Ye; return Ye;
@@ -1071,7 +1068,7 @@ namespace fourdst::composition {
std::ostream& os, std::ostream& os,
const CompositionEntry& entry const CompositionEntry& entry
) { ) {
os << "<" << entry.m_symbol << " : m_frac = " << entry.mass_fraction() << ">"; os << "<" << entry.m_symbol.value() << " : m_frac = " << entry.mass_fraction() << ">";
return os; return os;
} }