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feat(composition): added more expressive errors

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This commit is contained in:
Emily Boudreaux
2025-07-21 07:48:00 -04:00
parent 85e89692e1
commit e8e69f00c7
5 changed files with 149 additions and 77 deletions
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6
src/composition/include/fourdst/composition/composition.h
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@@ -304,7 +304,7 @@ namespace fourdst::composition {
/**
* @brief Constructs a Composition with the given symbols and mass fractions.
* @param symbols The symbols to initialize the composition with.
* @param mass_fractions The mass fractions corresponding to the symbols.
* @param fractions The mass fractions corresponding to the symbols.
* @param massFracMode True if mass fraction mode, false if number fraction mode.
* *Example Usage:*
* @code
@@ -312,8 +312,10 @@ namespace fourdst::composition {
* std::vector<double> mass_fractions = {0.1, 0.9};
* Composition comp(symbols, mass_fractions);
* @endcode
*
* @note The mass fractions must be pre normalized (i.e. by the caller) otherwise this constructor will fail.
*/
Composition(const std::vector<std::string>& symbols, const std::vector<double>& mass_fractions, bool massFracMode=true);
Composition(const std::vector<std::string>& symbols, const std::vector<double>& fractions, bool massFracMode=true);
/**
* @brief Constructs a Composition from another Composition.

68
src/composition/include/fourdst/composition/exceptions/exceptions_composition.h Normal file
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@@ -0,0 +1,68 @@
#pragma once
#include <exception>
#include <string>
#include <iostream>
namespace fourdst::composition::exceptions {
class CompositionError : public std::exception {
protected:
std::string m_message;
public:
explicit CompositionError(const std::string& message)
: m_message(std::move(message)) {}
const char* what() const noexcept override{
return m_message.c_str();
}
};
class CompositionEntryError : public std::exception {
protected:
std::string m_message;
public:
explicit CompositionEntryError(const std::string& message)
: m_message(std::move(message)) {}
const char* what() const noexcept override {
return m_message.c_str();
}
};
class CompositionNotFinalizedError final : public CompositionError {
using CompositionError::CompositionError;
};
class InvalidCompositionError final : public CompositionError {
using CompositionError::CompositionError;
};
class InvalidMixingMode final : public CompositionError {
using CompositionError::CompositionError;
};
class InvalidSymbolError final : public CompositionError {
using CompositionError::CompositionError;
};
class UnregisteredSymbolError final : public CompositionError {
using CompositionError::CompositionError;
};
class FailedToFinalizeCompositionError final : public CompositionError {
using CompositionError::CompositionError;
};
class InvalidSpeciesSymbolError final : public CompositionEntryError {
using CompositionEntryError::CompositionEntryError;
};
class EntryAlreadyInitializedError final : public CompositionEntryError {
using CompositionEntryError::CompositionEntryError;
};
class CompositionModeError final : public CompositionEntryError {
using CompositionEntryError::CompositionEntryError;
};
}

135
src/composition/lib/composition.cpp
View File

@@ -32,6 +32,7 @@
#include "fourdst/composition/species.h"
#include "fourdst/composition/composition.h"
#include "fourdst/constants/const.h"
#include "fourdst/composition/exceptions/exceptions_composition.h"
namespace fourdst::composition {
@@ -55,10 +56,10 @@ namespace fourdst::composition {
void CompositionEntry::setSpecies(const std::string& symbol) {
if (m_initialized) {
throw std::runtime_error("Composition entry is already initialized.");
throw exceptions::EntryAlreadyInitializedError("Composition entry is already initialized.");
}
if (!fourdst::atomic::species.contains(symbol)) {
throw std::runtime_error("Invalid symbol.");
throw exceptions::InvalidSpeciesSymbolError("Invalid symbol.");
}
m_symbol = symbol;
m_isotope = fourdst::atomic::species.at(symbol);
@@ -71,12 +72,12 @@ namespace fourdst::composition {
double CompositionEntry::mass_fraction() const {
if (!m_massFracMode) {
throw std::runtime_error("Composition entry is in number fraction mode.");
throw exceptions::CompositionModeError("Composition entry is in number fraction mode.");
}
return m_massFraction;
}
double CompositionEntry::mass_fraction(double meanMolarMass) const {
double CompositionEntry::mass_fraction(const double meanMolarMass) const {
if (m_massFracMode) {
return m_massFraction;
}
@@ -86,12 +87,12 @@ namespace fourdst::composition {
double CompositionEntry::number_fraction() const {
if (m_massFracMode) {
throw std::runtime_error("Composition entry is in mass fraction mode.");
throw exceptions::CompositionModeError("Composition entry is in mass fraction mode.");
}
return m_numberFraction;
}
double CompositionEntry::number_fraction(double totalMoles) const {
double CompositionEntry::number_fraction(const double totalMoles) const {
if (m_massFracMode) {
return m_relAbundance / totalMoles;
}
@@ -106,23 +107,23 @@ namespace fourdst::composition {
return m_isotope;
}
void CompositionEntry::setMassFraction(double mass_fraction) {
void CompositionEntry::setMassFraction(const double mass_fraction) {
if (!m_massFracMode) {
throw std::runtime_error("Composition entry is in number fraction mode.");
throw exceptions::CompositionModeError("Composition entry is in number fraction mode.");
}
m_massFraction = mass_fraction;
m_relAbundance = m_massFraction / m_isotope.mass();
}
void CompositionEntry::setNumberFraction(double number_fraction) {
void CompositionEntry::setNumberFraction(const double number_fraction) {
if (m_massFracMode) {
throw std::runtime_error("Composition entry is in mass fraction mode.");
throw exceptions::CompositionModeError("Composition entry is in mass fraction mode.");
}
m_numberFraction = number_fraction;
m_relAbundance = m_numberFraction * m_isotope.mass();
}
bool CompositionEntry::setMassFracMode(double meanParticleMass) {
bool CompositionEntry::setMassFracMode(const double meanParticleMass) {
if (m_massFracMode) {
return false;
}
@@ -131,7 +132,7 @@ namespace fourdst::composition {
return true;
}
bool CompositionEntry::setNumberFracMode(double specificNumberDensity) {
bool CompositionEntry::setNumberFracMode(const double specificNumberDensity) {
if (!m_massFracMode) {
return false;
}
@@ -156,10 +157,10 @@ namespace fourdst::composition {
}
}
Composition::Composition(const std::vector<std::string>& symbols, const std::vector<double>& fractions, bool massFracMode) : m_massFracMode(massFracMode) {
Composition::Composition(const std::vector<std::string>& symbols, const std::vector<double>& fractions, const bool massFracMode) : m_massFracMode(massFracMode) {
if (symbols.size() != fractions.size()) {
LOG_ERROR(m_logger, "The number of symbols and fractions must be equal.");
throw std::runtime_error("The number of symbols and fractions must be equal.");
LOG_CRITICAL(m_logger, "The number of symbols and fractions must be equal (got {} symbols and {} fractions).", symbols.size(), fractions.size());
throw exceptions::InvalidCompositionError("The number of symbols and fractions must be equal. Got " + std::to_string(symbols.size()) + " symbols and " + std::to_string(fractions.size()) + " fractions.");
}
validateComposition(fractions);
@@ -204,7 +205,7 @@ namespace fourdst::composition {
void Composition::registerSymbol(const std::string& symbol, bool massFracMode) {
if (!isValidSymbol(symbol)) {
LOG_ERROR(m_logger, "Invalid symbol: {}", symbol);
throw std::runtime_error("Invalid symbol.");
throw exceptions::InvalidSymbolError("Invalid symbol: " + symbol);
}
// If no symbols have been registered allow mode to be set
@@ -212,8 +213,8 @@ namespace fourdst::composition {
m_massFracMode = massFracMode;
} else {
if (m_massFracMode != massFracMode) {
LOG_ERROR(m_logger, "Composition is in mass fraction mode. Cannot register symbol in number fraction mode.");
throw std::runtime_error("Composition is in mass fraction mode. Cannot register symbol in number fraction mode.");
LOG_ERROR(m_logger, "Composition is in mass fraction mode. Cannot register symbol ({}) in number fraction mode.", symbol);
throw exceptions::CompositionModeError("Composition is in mass fraction mode. Cannot register symbol (" + symbol + ") in number fraction mode.");
}
}
@@ -259,7 +260,7 @@ namespace fourdst::composition {
void Composition::validateComposition(const std::vector<double>& fractions) const {
if (!isValidComposition(fractions)) {
LOG_ERROR(m_logger, "Invalid composition.");
throw std::runtime_error("Invalid composition.");
throw exceptions::InvalidCompositionError("Invalid composition.");
}
}
@@ -269,7 +270,7 @@ namespace fourdst::composition {
sum += fraction;
}
if (sum < 0.999999 || sum > 1.000001) {
LOG_ERROR(m_logger, "The sum of fractions must be equal to 1.");
LOG_ERROR(m_logger, "The sum of fractions must be equal to 1 (expected 1, got {}).", sum);
return false;
}
@@ -283,17 +284,17 @@ namespace fourdst::composition {
double Composition::setMassFraction(const std::string& symbol, const double& mass_fraction) {
if (!m_registeredSymbols.contains(symbol)) {
LOG_ERROR(m_logger, "Symbol {} is not registered.", symbol);
throw std::runtime_error("Symbol is not registered.");
throw exceptions::UnregisteredSymbolError("Symbol (" + symbol + ") is not registered.");
}
if (!m_massFracMode) {
LOG_ERROR(m_logger, "Composition is in number fraction mode.");
throw std::runtime_error("Composition is in number fraction mode.");
throw exceptions::CompositionModeError("Composition is in number fraction mode.");
}
if (mass_fraction < 0.0 || mass_fraction > 1.0) {
LOG_ERROR(m_logger, "Mass fraction must be between 0 and 1 for symbol {}. Currently it is {}.", symbol, mass_fraction);
throw std::runtime_error("Mass fraction must be between 0 and 1.");
throw exceptions::InvalidCompositionError("Mass fraction must be between 0 and 1 for symbol " + symbol + ". Currently it is " + std::to_string(mass_fraction) + ".");
}
m_finalized = false;
@@ -305,8 +306,8 @@ namespace fourdst::composition {
std::vector<double> Composition::setMassFraction(const std::vector<std::string>& symbols, const std::vector<double>& mass_fractions) {
if (symbols.size() != mass_fractions.size()) {
LOG_ERROR(m_logger, "The number of symbols and mass fractions must be equal.");
throw std::runtime_error("The number of symbols and mass fractions must be equal.");
LOG_ERROR(m_logger, "The number of symbols and mass fractions must be equal (currently {} symbols and {} mass fractions).", symbols.size(), mass_fractions.size());
throw exceptions::InvalidCompositionError("The number of symbols and mass fractions must be equal (currently " + std::to_string(symbols.size()) + " symbols and " + std::to_string(mass_fractions.size()) + " mass fractions).");
}
std::vector<double> old_mass_fractions;
@@ -334,21 +335,21 @@ namespace fourdst::composition {
double Composition::setNumberFraction(const std::string& symbol, const double& number_fraction) {
if (!m_registeredSymbols.contains(symbol)) {
LOG_ERROR(m_logger, "Symbol {} is not registered.", symbol);
throw std::runtime_error("Symbol is not registered.");
throw exceptions::UnregisteredSymbolError("Symbol (" + symbol + ") is not registered.");
}
if (m_massFracMode) {
LOG_ERROR(m_logger, "Composition is in mass fraction mode.");
throw std::runtime_error("Composition is in mass fraction mode.");
LOG_ERROR(m_logger, "Composition is in mass fraction mode, should be in number fraction mode to call setNumberFraction. Hint: The mode can be switched by first finalizing and then calling setCompositionMode(false).");
throw exceptions::CompositionModeError("Composition is in mass fraction mode, should be in number fraction mode to call setNumberFraction. Hint: The mode can be switched by first finalizing and then calling setCompositionMode(false).");
}
if (number_fraction < 0.0 || number_fraction > 1.0) {
LOG_ERROR(m_logger, "Number fraction must be between 0 and 1 for symbol {}. Currently it is {}.", symbol, number_fraction);
throw std::runtime_error("Number fraction must be between 0 and 1.");
throw exceptions::InvalidCompositionError("Number fraction must be between 0 and 1 for symbol " + symbol + ". Currently it is " + std::to_string(number_fraction) + ".");
}
m_finalized = false;
double old_number_fraction = m_compositions.at(symbol).number_fraction();
const double old_number_fraction = m_compositions.at(symbol).number_fraction();
m_compositions.at(symbol).setNumberFraction(number_fraction);
return old_number_fraction;
@@ -356,8 +357,8 @@ namespace fourdst::composition {
std::vector<double> Composition::setNumberFraction(const std::vector<std::string>& symbols, const std::vector<double>& number_fractions) {
if (symbols.size() != number_fractions.size()) {
LOG_ERROR(m_logger, "The number of symbols and number fractions must be equal.");
throw std::runtime_error("The number of symbols and number fractions must be equal.");
LOG_ERROR(m_logger, "The number of symbols and number fractions must be equal. (Currently {} symbols and {} number fractions).", symbols.size(), number_fractions.size());
throw exceptions::InvalidCompositionError("The number of symbols and number fractions must be equal. (Currently " + std::to_string(symbols.size()) + " symbols and " + std::to_string(number_fractions.size()) + " number fractions).");
}
std::vector<double> old_number_fractions;
@@ -415,7 +416,7 @@ namespace fourdst::composition {
}
try {
validateComposition(mass_fractions);
} catch ([[maybe_unused]] const std::runtime_error& e) {
} catch ([[maybe_unused]] const exceptions::InvalidCompositionError& e) {
double massSum = 0.0;
for (const auto &entry: m_compositions | std::views::values) {
massSum += entry.mass_fraction();
@@ -464,15 +465,15 @@ namespace fourdst::composition {
return true;
}
Composition Composition::mix(const Composition& other, double fraction) const {
Composition Composition::mix(const Composition& other, const double fraction) const {
if (!m_finalized || !other.m_finalized) {
LOG_ERROR(m_logger, "Compositions have not both been finalized.");
throw std::runtime_error("Compositions have not been finalized (Consider running .finalize()).");
LOG_ERROR(m_logger, "Compositions have not both been finalized. Hint: Consider running .finalize() on both compositions before mixing.");
throw exceptions::CompositionNotFinalizedError("Compositions have not been finalized (Hint: Consider running .finalize() on both compositions before mixing).");
}
if (fraction < 0.0 || fraction > 1.0) {
LOG_ERROR(m_logger, "Fraction must be between 0 and 1.");
throw std::runtime_error("Fraction must be between 0 and 1.");
LOG_ERROR(m_logger, "Mixing fraction must be between 0 and 1. Currently it is {}.", fraction);
throw exceptions::InvalidCompositionError("Mixing fraction must be between 0 and 1. Currently it is " + std::to_string(fraction) + ".");
}
std::set<std::string> mixedSymbols = other.getRegisteredSymbols();
@@ -495,8 +496,8 @@ namespace fourdst::composition {
double Composition::getMassFraction(const std::string& symbol) const {
if (!m_finalized) {
LOG_ERROR(m_logger, "Composition has not been finalized.");
throw std::runtime_error("Composition has not been finalized (Consider running .finalize()).");
LOG_ERROR(m_logger, "Composition has not been finalized. Hint: Consider running .finalize().");
throw exceptions::CompositionNotFinalizedError("Composition has not been finalized. Hint: Consider running .finalize().");
}
if (!m_compositions.contains(symbol)) {
LOG_ERROR(m_logger, "Symbol {} is not in the composition.", symbol);
@@ -511,7 +512,7 @@ namespace fourdst::composition {
}
count++;
}
throw std::runtime_error("Symbol(" + symbol + ") is not in the current composition. Current composition has symbols: " + currentSymbols + ".");
throw exceptions::UnregisteredSymbolError("Symbol(" + symbol + ") is not in the current composition. Current composition has symbols: " + currentSymbols + ".");
}
if (m_massFracMode) {
return m_compositions.at(symbol).mass_fraction();
@@ -535,12 +536,12 @@ namespace fourdst::composition {
double Composition::getNumberFraction(const std::string& symbol) const {
if (!m_finalized) {
LOG_ERROR(m_logger, "Composition has not been finalized.");
throw std::runtime_error("Composition has not been finalized (Consider running .finalize()).");
LOG_ERROR(m_logger, "Composition has not been finalized. Hint: Consider running .finalize().");
throw exceptions::CompositionNotFinalizedError("Composition has not been finalized. Hint: Consider running .finalize().");
}
if (!m_compositions.contains(symbol)) {
LOG_ERROR(m_logger, "Symbol {} is not in the composition.", symbol);
throw std::runtime_error("Symbol is not in the composition.");
throw exceptions::CompositionNotFinalizedError("Symbol " + symbol + " is not in the composition.");
}
if (!m_massFracMode) {
return m_compositions.at(symbol).number_fraction();
@@ -563,12 +564,12 @@ namespace fourdst::composition {
double Composition::getMolarAbundance(const std::string &symbol) const {
if (!m_finalized) {
LOG_ERROR(m_logger, "Composition has not been finalized.");
throw std::runtime_error("Composition has not been finalized (Consider running .finalize()).");
LOG_ERROR(m_logger, "Composition has not been finalized. Hint: Consider running .finalize().");
throw exceptions::CompositionNotFinalizedError("Composition has not been finalized. Hint: Consider running .finalize().");
}
if (!m_compositions.contains(symbol)) {
LOG_ERROR(m_logger, "Symbol {} is not in the composition.", symbol);
throw std::runtime_error("Symbol is not in the composition.");
throw exceptions::UnregisteredSymbolError("Symbol " + symbol + " is not in the composition.");
}
return getMassFraction(symbol) / m_compositions.at(symbol).isotope().mass();
@@ -580,12 +581,12 @@ namespace fourdst::composition {
std::pair<CompositionEntry, GlobalComposition> Composition::getComposition(const std::string& symbol) const {
if (!m_finalized) {
LOG_ERROR(m_logger, "Composition has not been finalized.");
throw std::runtime_error("Composition has not been finalized (Consider running .finalize()).");
LOG_ERROR(m_logger, "Composition has not been finalized. Hint: Consider running .finalize().");
throw exceptions::CompositionNotFinalizedError("Composition has not been finalized. Hint: Consider running .finalize().");
}
if (!m_compositions.contains(symbol)) {
LOG_ERROR(m_logger, "Symbol {} is not in the composition.", symbol);
throw std::runtime_error("Symbol is not in the composition.");
throw exceptions::UnregisteredSymbolError("Symbol " + symbol + " is not in the composition.");
}
return {m_compositions.at(symbol), {m_specificNumberDensity, m_meanParticleMass}};
}
@@ -597,24 +598,24 @@ namespace fourdst::composition {
std::pair<std::unordered_map<std::string, CompositionEntry>, GlobalComposition> Composition::getComposition() const {
if (!m_finalized) {
LOG_ERROR(m_logger, "Composition has not been finalized.");
throw std::runtime_error("Composition has not been finalized (Consider running .finalize()).");
LOG_ERROR(m_logger, "Composition has not been finalized. Hint: Consider running .finalize().");
throw exceptions::CompositionNotFinalizedError("Composition has not been finalized. Hint: Consider running .finalize().");
}
return {m_compositions, {m_specificNumberDensity, m_meanParticleMass}};
}
double Composition::getMeanParticleMass() const {
if (!m_finalized) {
LOG_ERROR(m_logger, "Composition has not been finalized.");
throw std::runtime_error("Composition has not been finalized (Consider running .finalize()).");
LOG_ERROR(m_logger, "Composition has not been finalized. Hint: Consider running .finalize().");
throw exceptions::CompositionNotFinalizedError("Composition has not been finalized. Hint: Consider running .finalize().");
}
return m_meanParticleMass;
}
double Composition::getMeanAtomicNumber() const {
if (!m_finalized) {
LOG_ERROR(m_logger, "Composition must be finalized before getting the mean atomic mass number.");
throw std::runtime_error("Composition not finalized. Cannot retrieve mean atomic mass number.");
LOG_ERROR(m_logger, "Composition must be finalized before getting the mean atomic mass number. Hint: Consider running .finalize().");
throw exceptions::CompositionNotFinalizedError("Composition not finalized. Cannot retrieve mean atomic mass number. Hint: Consider running .finalize().");
}
double zSum = 0.0;
@@ -634,14 +635,14 @@ namespace fourdst::composition {
if (std::ranges::find(methods, method) == methods.end()) {
const std::string errorMessage = "Invalid method: " + method + ". Valid methods are 'norm' and 'none'.";
LOG_ERROR(m_logger, "Invalid method: {}. Valid methods are norm and none.", method);
throw std::runtime_error(errorMessage);
throw exceptions::InvalidMixingMode(errorMessage);
}
Composition subsetComposition;
for (const auto& symbol : symbols) {
if (!m_compositions.contains(symbol)) {
LOG_ERROR(m_logger, "Symbol {} is not in the composition.", symbol);
throw std::runtime_error("Symbol is not in the composition.");
throw exceptions::UnregisteredSymbolError("Symbol " + symbol + " is not in the composition.");
} else {
subsetComposition.registerSymbol(symbol);
}
@@ -650,8 +651,8 @@ namespace fourdst::composition {
if (method == "norm") {
const bool isNorm = subsetComposition.finalize(true);
if (!isNorm) {
LOG_ERROR(m_logger, "Subset composition is invalid.");
throw std::runtime_error("Subset composition is invalid.");
LOG_ERROR(m_logger, "Subset composition is invalid. (Unable to finalize with normalization).");
throw exceptions::FailedToFinalizeCompositionError("Subset composition is invalid. (Unable to finalize with normalization).");
}
}
return subsetComposition;
@@ -659,8 +660,8 @@ namespace fourdst::composition {
void Composition::setCompositionMode(const bool massFracMode) {
if (!m_finalized) {
LOG_ERROR(m_logger, "Composition has not been finalized. Mode cannot be set unless composition is finalized.");
throw std::runtime_error("Composition has not been finalized (Consider running .finalize()). The mode cannot be set unless the composition is finalized.");
LOG_ERROR(m_logger, "Composition has not been finalized. Mode cannot be set unless composition is finalized. Hint: Consider running .finalize().");
throw exceptions::CompositionNotFinalizedError("Composition has not been finalized. Mode cannot be set unless composition is finalized. Hint: Consider running .finalize().");
}
bool okay = true;
@@ -671,7 +672,7 @@ namespace fourdst::composition {
okay = entry.setNumberFracMode(m_specificNumberDensity);
}
if (!okay) {
LOG_ERROR(m_logger, "Composition mode could not be set.");
LOG_ERROR(m_logger, "Composition mode could not be set due to some unknown error.");
throw std::runtime_error("Composition mode could not be set due to an unknown error.");
}
}
@@ -680,8 +681,8 @@ namespace fourdst::composition {
CanonicalComposition Composition::getCanonicalComposition(bool harsh) const {
if (!m_finalized) {
LOG_ERROR(m_logger, "Composition has not been finalized.");
throw std::runtime_error("Composition has not been finalized (Consider running .finalize()).");
LOG_ERROR(m_logger, "Composition has not been finalized. Hint: Consider running .finalize().");
throw exceptions::CompositionNotFinalizedError("Composition has not been finalized. Hint: Consider running .finalize().");
}
CanonicalComposition canonicalComposition;
const std::array<std::string, 7> canonicalH = {
@@ -732,8 +733,8 @@ namespace fourdst::composition {
bool Composition::contains(const fourdst::atomic::Species &isotope) const {
// Check if the isotope's symbol is in the composition
if (!m_finalized) {
LOG_ERROR(m_logger, "Composition has not been finalized.");
throw std::runtime_error("Composition has not been finalized (Consider running .finalize()).");
LOG_ERROR(m_logger, "Composition has not been finalized. Hint: Consider running .finalize().");
throw exceptions::CompositionNotFinalizedError("Composition has not been finalized. Hint: Consider running .finalize().");
}
const auto symbol = static_cast<std::string>(isotope.name());
if (m_compositions.contains(symbol)) {