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fix(LogicalReaclibReaction): fixed bug where reaclib reverse reactions were being included in forward reaction sets erroneously

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Previously, due to a indexing issue, reverse rates were sometimes included in the forward rates for strong reactions. This lead to erroneously high molar reaction flows for some reactions. This has been resolved so now each logical reaction set is guareteed to include only either forward reactions or reverse reactions (not both)
This commit is contained in:
Emily Boudreaux
2025-10-28 07:35:38 -04:00
parent c94740f08f
commit 66b2471c13
7 changed files with 103 additions and 57 deletions
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53
src/lib/solver/strategies/CVODE_solver_strategy.cpp
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@@ -22,8 +22,6 @@
#include "gridfire/trigger/procedures/trigger_pprint.h"
#include "gridfire/utils/general_composition.h"
static size_t s_call_counter = 0;
namespace {
std::unordered_map<int, std::string> cvode_ret_code_map {
{0, "CV_SUCCESS: The solver succeeded."},
@@ -57,7 +55,7 @@ namespace {
{-28, "CV_VECTOROP_ERR: A vector operation failed."},
{-29, "CV_PROJ_MEM_NULL: The projection memory structure is NULL."},
{-30, "CV_PROJFUNC_FAIL: The projection function failed in an unrecoverable manner."},
{-31, "CV_REPTD_PROJFUNC_ERR: THe projection function has repeated recoverable errors."}
{-31, "CV_REPTD_PROJFUNC_ERR: The projection function has repeated recoverable errors."}
};
void check_cvode_flag(const int flag, const std::string& func_name) {
if (flag < 0) {
@@ -74,7 +72,7 @@ namespace {
#elif SUNDIALS_HAVE_PTHREADS
N_Vector vec = N_VNew_Pthreads(size, sun_ctx);
#else
N_Vector vec = N_VNew_Serial(static_cast<long long>(size), sun_ctx);
const N_Vector vec = N_VNew_Serial(static_cast<long long>(size), sun_ctx);
#endif
check_cvode_flag(vec == nullptr ? -1 : 0, "N_VNew");
return vec;
@@ -129,7 +127,7 @@ namespace gridfire::solver {
}
CVODESolverStrategy::~CVODESolverStrategy() {
std::cout << "Cleaning up CVODE resources..." << std::endl;
LOG_TRACE_L1(m_logger, "Cleaning up CVODE resources...");
cleanup_cvode_resources(true);
if (m_sun_ctx) {
@@ -138,10 +136,10 @@ namespace gridfire::solver {
}
NetOut CVODESolverStrategy::evaluate(const NetIn& netIn) {
LOG_TRACE_L2(m_logger, "Starting solver evaluation with T9: {} and rho: {}", netIn.temperature/1e9, netIn.density);
LOG_TRACE_L2(m_logger, "Building engine update trigger....");
LOG_TRACE_L1(m_logger, "Starting solver evaluation with T9: {} and rho: {}", netIn.temperature/1e9, netIn.density);
LOG_TRACE_L1(m_logger, "Building engine update trigger....");
auto trigger = trigger::solver::CVODE::makeEnginePartitioningTrigger(1e12, 1e10, 1, true, 10);
LOG_TRACE_L2(m_logger, "Engine update trigger built!");
LOG_TRACE_L1(m_logger, "Engine update trigger built!");
const double T9 = netIn.temperature / 1e9; // Convert temperature from Kelvin to T9 (T9 = T / 1e9)
@@ -149,15 +147,15 @@ namespace gridfire::solver {
const auto absTol = m_config.get<double>("gridfire:solver:CVODESolverStrategy:absTol", 1.0e-8);
const auto relTol = m_config.get<double>("gridfire:solver:CVODESolverStrategy:relTol", 1.0e-8);
LOG_TRACE_L2(m_logger, "Starting engine update chain...");
LOG_TRACE_L1(m_logger, "Starting engine update chain...");
fourdst::composition::Composition equilibratedComposition = m_engine.update(netIn);
LOG_TRACE_L2(m_logger, "Engine updated and equilibrated composition found!");
LOG_TRACE_L1(m_logger, "Engine updated and equilibrated composition found!");
size_t numSpecies = m_engine.getNetworkSpecies().size();
uint64_t N = numSpecies + 1;
LOG_TRACE_L2(m_logger, "Number of species: {}", N);
LOG_TRACE_L2(m_logger, "Initializing CVODE resources");
LOG_TRACE_L1(m_logger, "Number of species: {}", N);
LOG_TRACE_L1(m_logger, "Initializing CVODE resources");
m_cvode_mem = CVodeCreate(CV_BDF, m_sun_ctx);
check_cvode_flag(m_cvode_mem == nullptr ? -1 : 0, "CVodeCreate");
@@ -166,7 +164,7 @@ namespace gridfire::solver {
CVODEUserData user_data;
user_data.solver_instance = this;
user_data.engine = &m_engine;
LOG_TRACE_L2(m_logger, "CVODE resources successfully initialized!");
LOG_TRACE_L1(m_logger, "CVODE resources successfully initialized!");
double current_time = 0;
// ReSharper disable once CppTooWideScope
@@ -174,7 +172,7 @@ namespace gridfire::solver {
m_num_steps = 0;
double accumulated_energy = 0.0;
int total_update_stages_triggered = 0;
LOG_TRACE_L2(m_logger, "Starting CVODE iteration");
LOG_TRACE_L1(m_logger, "Starting CVODE iteration");
while (current_time < netIn.tMax) {
user_data.T9 = T9;
user_data.rho = netIn.density;
@@ -194,6 +192,7 @@ namespace gridfire::solver {
std::rethrow_exception(std::make_exception_ptr(*user_data.captured_exception));
}
log_step_diagnostics(user_data);
check_cvode_flag(flag, "CVode");
long int n_steps;
@@ -359,9 +358,9 @@ namespace gridfire::solver {
}
int CVODESolverStrategy::cvode_rhs_wrapper(
sunrealtype t,
N_Vector y,
N_Vector ydot,
const sunrealtype t,
const N_Vector y,
const N_Vector ydot,
void *user_data
) {
auto* data = static_cast<CVODEUserData*>(user_data);
@@ -454,17 +453,9 @@ namespace gridfire::solver {
sunrealtype* ydot_data = N_VGetArrayPointer(ydot);
const auto& [dydt, nuclearEnergyGenerationRate] = result.value();
std::cout << "=========================\n";
for (size_t i = 0; i < numSpecies; ++i) {
fourdst::atomic::Species species = m_engine.getNetworkSpecies()[i];
ydot_data[i] = dydt.at(species);
std::cout << "\t" << species << " dydt = " << dydt.at(species) << "\n";
}
std::cout << "\tε = " << nuclearEnergyGenerationRate << std::endl;
s_call_counter++;
std::cout << "\tMethod called " << s_call_counter << " times" << std::endl;
if (s_call_counter == 31) {
std::cout << "Last reliable step\n";
}
ydot_data[numSpecies] = nuclearEnergyGenerationRate; // Set the last element to the specific energy rate
}
@@ -575,6 +566,8 @@ namespace gridfire::solver {
0.0
);
std::vector<double> M;
M.reserve(num_components);
for (size_t i = 0; i < num_components - 1; i++) {
const double weight = relTol * std::abs(y_data[i]) + absTol;
if (weight == 0.0) continue; // Skip components with zero weight
@@ -583,8 +576,10 @@ namespace gridfire::solver {
err_ratios[i] = err_ratio;
speciesNames.emplace_back(user_data.networkSpecies->at(i).name());
M.push_back(user_data.networkSpecies->at(i).mass());
}
fourdst::composition::Composition composition(speciesNames, Y_full);
std::vector<double> X = utils::massFractionFromMolarAbundanceAndMolarMass(Y_full, M);
fourdst::composition::Composition composition(speciesNames, X);
if (err_ratios.empty()) {
return;
@@ -620,9 +615,11 @@ namespace gridfire::solver {
columns.push_back(std::make_unique<utils::Column<double>>("Error Ratio", sorted_err_ratios));
std::cout << utils::format_table("Species Error Ratios", columns) << std::endl;
diagnostics::inspect_jacobian_stiffness(*user_data.engine, composition, user_data.T9, user_data.rho);
diagnostics::inspect_species_balance(*user_data.engine, "N-14", composition, user_data.T9, user_data.rho);
diagnostics::inspect_species_balance(*user_data.engine, "n-1", composition, user_data.T9, user_data.rho);
for (const auto& species : sorted_speciesNames) {
diagnostics::inspect_species_balance(*user_data.engine, species, composition, user_data.T9, user_data.rho);
}
}
}