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fix(weakRates): major progress in resolving bugs

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bigs were introduced by the interface change from accepting raw molar abundance vectors to using the composition vector. This commit resolves many of these, including preformant ways to report that a species is not present in the composition and unified index lookups using composition object tooling.

BREAKING CHANGE:
This commit is contained in:
Emily Boudreaux
2025-10-10 09:12:40 -04:00
parent 13e2ea9ffa
commit 2f1077c02d
21 changed files with 17953 additions and 375 deletions
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10
src/include/gridfire/solver/strategies/CVODE_solver_strategy.h
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@@ -21,11 +21,15 @@
// Include headers for linear solvers and N_Vectors
// We will use preprocessor directives to select the correct ones
#include <cvode/cvode.h> // For CVDls (serial dense linear solver)
#include <sundials/sundials_context.h>
#include <sunmatrix/sunmatrix_dense.h>
#include <sunlinsol/sunlinsol_dense.h>
// These are the possible N_Vector implementations. We use the compiler defines to select the most appropriate one for the build.
// If none are defined, we default to serial.
// For precompiled binaries we will need to ensure that we have versions built for all three types (ideally with some runtime
// checks that will fail gracefully if the user tries to use an unsupported type).
#ifdef SUNDIALS_HAVE_OPENMP
#include <nvector/nvector_openmp.h>
#endif
@@ -103,7 +107,7 @@ namespace gridfire::solver {
* if present after a step, it is rethrown for upstream handling.
* - Prints/collects diagnostics per step (step size, energy, solver iterations).
* - On trigger activation, rebuilds CVODE resources to reflect a changed network and
* reinitializes the state using the latest engine composition, preserving energy.
* reinitialized the state using the latest engine composition, preserving energy.
* - At the end, converts molar abundances to mass fractions and assembles NetOut,
* including derivatives of energy w.r.t. T and rho from the engine.
*
@@ -250,7 +254,7 @@ namespace gridfire::solver {
* @brief Compute and print per-component error ratios; run diagnostic helpers.
*
* Gathers CVODE's estimated local errors, converts the state to a Composition, and prints a
* sorted table of species with highest error ratios; then invokes diagnostic routines to
* sorted table of species with the highest error ratios; then invokes diagnostic routines to
* inspect Jacobian stiffness and species balance.
*/
void log_step_diagnostics(const CVODEUserData& user_data) const;