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feat(Comoposition-Tracking): updated GridFire to use new, molar-abundance based, version of libcomposition (v2.0.6)

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This entailed a major rewrite of the composition handling from each engine and engine view along with the solver and primer. The intent here is to let Compositions be constructed from the same extensive property which the solver tracks internally. This addressed C0 discontinuity issues in the tracked molar abundances of species which were introduced by repeadidly swaping from molar abundance space to mass fraction space and back. This also allowed for a simplification of the primeNetwork method. Specifically the mass borrowing system was dramatically simplified as molar abundances are extensive.
This commit is contained in:
Emily Boudreaux
2025-11-10 10:40:03 -05:00
parent 534a44448b
commit a7a4a30028
57 changed files with 1878 additions and 2823 deletions
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20
src/include/gridfire/engine/views/engine_adaptive.h
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@@ -5,7 +5,7 @@
#include "gridfire/screening/screening_types.h"
#include "gridfire/network.h"
#include "fourdst/composition/atomicSpecies.h"
#include "fourdst/atomic/atomicSpecies.h"
#include "fourdst/config/config.h"
#include "fourdst/logging/logging.h"
@@ -102,7 +102,7 @@ namespace gridfire {
* @see AdaptiveEngineView::update()
*/
[[nodiscard]] std::expected<StepDerivatives<double>, expectations::StaleEngineError> calculateRHSAndEnergy(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -116,7 +116,7 @@ namespace gridfire {
* @return A struct containing the derivatives of the energy generation rate with respect to temperature and density.
*/
[[nodiscard]] EnergyDerivatives calculateEpsDerivatives(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -135,20 +135,20 @@ namespace gridfire {
* @see AdaptiveEngineView::update()
*/
void generateJacobianMatrix(
const fourdst::composition::Composition &comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
void generateJacobianMatrix(
const fourdst::composition::Composition &comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
const std::vector<fourdst::atomic::Species> &activeSpecies
) const override;
void generateJacobianMatrix(
const fourdst::composition::Composition &comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
const SparsityPattern &sparsityPattern
@@ -220,7 +220,7 @@ namespace gridfire {
*/
[[nodiscard]] double calculateMolarReactionFlow(
const reaction::Reaction &reaction,
const fourdst::composition::Composition &comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -248,13 +248,13 @@ namespace gridfire {
* @throws std::runtime_error If the AdaptiveEngineView is stale (i.e., `update()` has not been called).
*/
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, expectations::StaleEngineError> getSpeciesTimescales(
const fourdst::composition::Composition &comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, expectations::StaleEngineError> getSpeciesDestructionTimescales(
const fourdst::composition::Composition &comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -303,7 +303,7 @@ namespace gridfire {
[[nodiscard]] PrimingReport primeEngine(const NetIn &netIn) override;
fourdst::composition::Composition collectComposition(fourdst::composition::Composition &comp) const override;
fourdst::composition::Composition collectComposition(fourdst::composition::CompositionAbstract &comp) const override;
private:
using Config = fourdst::config::Config;
using LogManager = fourdst::logging::LogManager;

18
src/include/gridfire/engine/views/engine_defined.h
View File

@@ -43,13 +43,13 @@ 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 fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
[[nodiscard]] EnergyDerivatives calculateEpsDerivatives(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -64,7 +64,7 @@ namespace gridfire{
* @throws std::runtime_error If the view is stale.
*/
void generateJacobianMatrix(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -80,7 +80,7 @@ namespace gridfire{
* @throws std::runtime_error If the view is stale.
*/
void generateJacobianMatrix(
const fourdst::composition::Composition &comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
const std::vector<fourdst::atomic::Species> &activeSpecies
@@ -97,7 +97,7 @@ namespace gridfire{
* @throws std::runtime_error If the view is stale.
*/
void generateJacobianMatrix(
const fourdst::composition::Composition &comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
const SparsityPattern &sparsityPattern
@@ -150,7 +150,7 @@ namespace gridfire{
*/
[[nodiscard]] double calculateMolarReactionFlow(
const reaction::Reaction& reaction,
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -175,13 +175,13 @@ 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 fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, expectations::StaleEngineError> getSpeciesDestructionTimescales(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -221,7 +221,7 @@ namespace gridfire{
[[nodiscard]] PrimingReport primeEngine(const NetIn &netIn) override;
fourdst::composition::Composition collectComposition(fourdst::composition::Composition &comp) const override;
fourdst::composition::Composition collectComposition(fourdst::composition::CompositionAbstract &comp) const override;
protected:
bool m_isStale = true;
GraphEngine& m_baseEngine;

18
src/include/gridfire/engine/views/engine_multiscale.h
View File

@@ -231,13 +231,13 @@ namespace gridfire {
* (T9, rho, Y_full). This indicates `update()` was not called recently enough.
*/
[[nodiscard]] std::expected<StepDerivatives<double>, expectations::StaleEngineError> calculateRHSAndEnergy(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
[[nodiscard]] EnergyDerivatives calculateEpsDerivatives(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -266,7 +266,7 @@ namespace gridfire {
* without a valid partition.
*/
void generateJacobianMatrix(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -295,7 +295,7 @@ namespace gridfire {
* @throws exceptions::StaleEngineError If the QSE cache misses.
*/
void generateJacobianMatrix(
const fourdst::composition::Composition &comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
const std::vector<fourdst::atomic::Species> &activeSpecies
@@ -323,7 +323,7 @@ namespace gridfire {
* @throws exceptions::StaleEngineError If the QSE cache misses.
*/
void generateJacobianMatrix(
const fourdst::composition::Composition &comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
const SparsityPattern &sparsityPattern
@@ -407,7 +407,7 @@ namespace gridfire {
*/
[[nodiscard]] double calculateMolarReactionFlow(
const reaction::Reaction &reaction,
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -461,7 +461,7 @@ namespace gridfire {
* @throws StaleEngineError If the QSE cache misses.
*/
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, expectations::StaleEngineError> getSpeciesTimescales(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -487,7 +487,7 @@ namespace gridfire {
* @throws StaleEngineError If the QSE cache misses.
*/
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, expectations::StaleEngineError> getSpeciesDestructionTimescales(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -792,7 +792,7 @@ namespace gridfire {
* @return New composition which is comp + any edits from lower levels + the equilibrium abundances of all algebraic species.
* @throws BadCollectionError: if there is a species in the algebraic species set which does not show up in the reported composition from the base engine.:w
*/
fourdst::composition::Composition collectComposition(fourdst::composition::Composition &comp) const override;
fourdst::composition::Composition collectComposition(fourdst::composition::CompositionAbstract &comp) const override;
private:

2
src/include/gridfire/engine/views/engine_priming.h
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@@ -3,7 +3,7 @@
#include "gridfire/engine/views/engine_defined.h"
#include "fourdst/logging/logging.h"
#include "fourdst/composition/atomicSpecies.h"
#include "fourdst/atomic/atomicSpecies.h"
#include "quill/Logger.h"