tboudreaux/GridFire
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

feat(weak): major weak rate progress

Browse Source 
Major weak rate progress which includes: A refactor of many of the public interfaces for GridFire Engines to use composition objects as opposed to raw abundance vectors. This helps prevent index mismatch errors. Further, the weak reaction class has been expanded with the majority of an implimentation, including an atomic_base derived class to allow for proper auto diff tracking of the interpolated table results. Some additional changes are that the version of fourdst and libcomposition have been bumped to versions with smarter caching of intermediate vectors and a few bug fixes.
This commit is contained in:
Emily Boudreaux
2025-10-07 15:16:03 -04:00
parent 4f1c260444
commit 8a0b5b2c36
53 changed files with 2310 additions and 1759 deletions
Download Patch File Download Diff File Expand all files Collapse all files

58
src/include/gridfire/engine/views/engine_defined.h
View File

@@ -29,7 +29,7 @@ namespace gridfire{
/**
* @brief Calculates the right-hand side (dY/dt) and energy generation for the active species.
*
* @param Y_defined A vector of abundances for the active species.
* @param comp A Composition object containing the current composition of the system
* @param T9 The temperature in units of 10^9 K.
* @param rho The density in g/cm^3.
* @return A StepDerivatives struct containing the derivatives of the active species and the
@@ -38,44 +38,44 @@ namespace gridfire{
* @throws std::runtime_error If the view is stale (i.e., `update()` has not been called after `setNetworkFile()`).
*/
[[nodiscard]] std::expected<StepDerivatives<double>, expectations::StaleEngineError> calculateRHSAndEnergy(
const std::vector<double>& Y_defined,
const double T9,
const double rho
const fourdst::composition::Composition& comp,
double T9,
double rho
) const override;
[[nodiscard]] EnergyDerivatives calculateEpsDerivatives(
const std::vector<double> &Y,
const double T9,
const double rho
const fourdst::composition::Composition& comp,
double T9,
double rho
) const override;
/**
* @brief Generates the Jacobian matrix for the active species.
*
* @param Y_dynamic A vector of abundances for the active species.
* @param comp A Composition object containing the current composition of the system
* @param T9 The temperature in units of 10^9 K.
* @param rho The density in g/cm^3.
*
* @throws std::runtime_error If the view is stale.
*/
void generateJacobianMatrix(
const std::vector<double>& Y_dynamic,
const fourdst::composition::Composition& comp,
const double T9,
const double rho
) const override;
/**
* @brief Gets an entry from the Jacobian matrix for the active species.
*
* @param i_defined The row index (species index) in the defined matrix.
* @param j_defined The column index (species index) in the defined matrix.
* @return The value of the Jacobian matrix at (i_defined, j_defined).
* @param rowSpecies The species corresponding to the row index.
* @param colSpecies The species corresponding to the column index.
* @return The value of the Jacobian matrix at (row species index, col species index).
*
* @throws std::runtime_error If the view is stale.
* @throws std::out_of_range If an index is out of bounds.
*/
[[nodiscard]] double getJacobianMatrixEntry(
const int i_defined,
const int j_defined
const fourdst::atomic::Species& rowSpecies,
const fourdst::atomic::Species& colSpecies
) const override;
/**
* @brief Generates the stoichiometry matrix for the active reactions and species.
@@ -86,22 +86,22 @@ namespace gridfire{
/**
* @brief Gets an entry from the stoichiometry matrix for the active species and reactions.
*
* @param speciesIndex_defined The index of the species in the defined species list.
* @param reactionIndex_defined The index of the reaction in the defined reaction list.
* @param species The species for which to get the stoichiometric coefficient.
* @param reaction The reaction for which to get the stoichiometric coefficient.
* @return The stoichiometric coefficient for the given species and reaction.
*
* @throws std::runtime_error If the view is stale.
* @throws std::out_of_range If an index is out of bounds.
*/
[[nodiscard]] int getStoichiometryMatrixEntry(
const int speciesIndex_defined,
const int reactionIndex_defined
const fourdst::atomic::Species& species,
const reaction::Reaction& reaction
) const override;
/**
* @brief Calculates the molar reaction flow for a given reaction in the active network.
*
* @param reaction The reaction for which to calculate the flow.
* @param Y_defined Vector of current abundances for the active species.
* @param comp A Composition object containing the current composition of the system
* @param T9 Temperature in units of 10^9 K.
* @param rho Density in g/cm^3.
* @return Molar flow rate for the reaction (e.g., mol/g/s).
@@ -110,9 +110,9 @@ namespace gridfire{
*/
[[nodiscard]] double calculateMolarReactionFlow(
const reaction::Reaction& reaction,
const std::vector<double>& Y_defined,
const double T9,
const double rho
const fourdst::composition::Composition& comp,
double T9,
double rho
) const override;
/**
* @brief Gets the set of active logical reactions in the network.
@@ -127,7 +127,7 @@ namespace gridfire{
/**
* @brief Computes timescales for all active species in the network.
*
* @param Y_defined Vector of current abundances for the active species.
* @param comp A Composition object containing the current composition of the system
* @param T9 Temperature in units of 10^9 K.
* @param rho Density in g/cm^3.
* @return Map from Species to their characteristic timescales (s).
@@ -135,15 +135,15 @@ namespace gridfire{
* @throws std::runtime_error If the view is stale.
*/
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, expectations::StaleEngineError> getSpeciesTimescales(
const std::vector<double>& Y_defined,
const double T9,
const double rho
const fourdst::composition::Composition& comp,
double T9,
double rho
) const override;
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, expectations::StaleEngineError> getSpeciesDestructionTimescales(
const std::vector<double>& Y_defined,
const double T9,
const double rho
const fourdst::composition::Composition& comp,
double T9,
double rho
) const override;
/**