diff --git a/Doxyfile b/Doxyfile
index 181e6582..177be146 100644
--- a/Doxyfile
+++ b/Doxyfile
@@ -991,7 +991,7 @@ WARN_LOGFILE =
# spaces. See also FILE_PATTERNS and EXTENSION_MAPPING
# Note: If this tag is empty the current directory is searched.
-INPUT = src docs/static/mainpage.md
+INPUT = src docs/static/mainpage.md docs/static/usage.md
# This tag can be used to specify the character encoding of the source files
# that Doxygen parses. Internally Doxygen uses the UTF-8 encoding. Doxygen uses
diff --git a/README.md b/README.md
index 59f0734c..8f377a41 100644
--- a/README.md
+++ b/README.md
@@ -250,11 +250,29 @@ gridfire::AdaptiveEngineView adaptiveView(baseEngine);
### Python Example
```python
import gridfire
+
+
+from fourdst.composition import Composition
+
+symbols = ["H-1", ...]
+X = [0.708, ...]
+
+comp = Composition()
+comp.registerSymbols(symbols)
+comp.setMassFraction(X)
+comp.finalize(true)
# Initialize GraphEngine with predefined composition
-engine = gridfire.GraphEngine(composition="example_composition")
+engine = gridfire.GraphEngine(comp)
+netIn = gridfire.types.NetIn
+netIn.composition = comp
+netIn.tMax = 1e-3
+netIn.temperature = 1.5e7
+netIn.density = 1.6e2
+netIn.dt0 = 1e-12
+
# Perform one integration step
-engine.step(dt=1e-3)
-print(engine.abundances)
+netOut = engine.evaluate(netIn)
+print(netOut)
```
## Common Workflow Example
@@ -311,4 +329,4 @@ GridFire integrates with and builds upon several key 4D-STAR libraries:
- [libcomposition](https://github.com/4D-STAR/libcomposition) ([docs](https://4d-star.github.io/libcomposition/)): Composition management toolkit.
- [libconfig](https://github.com/4D-STAR/libconfig): Configuration file parsing utilities.
- [liblogging](https://github.com/4D-STAR/liblogging): Flexible logging framework.
-- [libconstants](https://github.com/4D-STAR/libconstants): Physical constants
\ No newline at end of file
+- [libconstants](https://github.com/4D-STAR/libconstants): Physical constants
diff --git a/docs/html/classgridfire_1_1_graph_engine-members.html b/docs/html/classgridfire_1_1_graph_engine-members.html
index 50843fe3..29eca4b0 100644
--- a/docs/html/classgridfire_1_1_graph_engine-members.html
+++ b/docs/html/classgridfire_1_1_graph_engine-members.html
@@ -176,9 +176,8 @@ $(function(){initNavTree('classgridfire_1_1_graph_engine.html',''); initResizabl
setUseReverseReactions (bool useReverse)gridfire::GraphEngine
syncInternalMaps ()gridfire::GraphEngine private
update (const NetIn &netIn) overridegridfire::GraphEngine virtual
- validateComposition (const fourdst::composition::Composition &composition, double culling, double T9)gridfire::GraphEngine private
- validateConservation () constgridfire::GraphEngine private
- ~Engine ()=defaultgridfire::Engine virtual
+ validateConservation () constgridfire::GraphEngine private
+ ~Engine ()=defaultgridfire::Engine virtual
diff --git a/docs/html/classgridfire_1_1_graph_engine.html b/docs/html/classgridfire_1_1_graph_engine.html
index c0ceaa27..b2cfe5c0 100644
--- a/docs/html/classgridfire_1_1_graph_engine.html
+++ b/docs/html/classgridfire_1_1_graph_engine.html
@@ -261,9 +261,6 @@ Private Member Functions
bool validateConservation () const
Validates mass and charge conservation across all reactions.
-void validateComposition (const fourdst::composition::Composition &composition, double culling, double T9)
- Validates the composition against the current reaction set.
-
StepDerivatives < double > calculateAllDerivativesUsingPrecomputation (const std::vector< double > &Y_in, const std::vector< double > &bare_rates, const std::vector< double > &bare_reverse_rates, double T9, double rho) const
template<IsArithmeticOrAD T>
@@ -358,7 +355,7 @@ Private Attributes
See also engine_abstract.h
-Definition at line 101 of file engine_graph.h .
+Definition at line 100 of file engine_graph.h .
◆ GraphEngine() [1/3]
@@ -518,7 +515,7 @@ Private Attributes
Returns StepDerivatives<ADDouble> containing dY/dt and energy generation rate.
This method calculates the time derivatives of all species and the specific nuclear energy generation rate for the current state using automatic differentiation.
-Definition at line 616 of file engine_graph.cpp .
+Definition at line 594 of file engine_graph.cpp .
@@ -566,7 +563,7 @@ Private Attributes
Returns StepDerivatives<double> containing dY/dt and energy generation rate.
This method calculates the time derivatives of all species and the specific nuclear energy generation rate for the current state using double precision arithmetic.
-Definition at line 608 of file engine_graph.cpp .
+Definition at line 586 of file engine_graph.cpp .
@@ -622,7 +619,7 @@ template<IsArithmeticOrAD T>
Returns StepDerivatives<T> containing dY/dt and energy generation rate.
This method calculates the time derivatives of all species and the specific nuclear energy generation rate for the current state.
-Definition at line 745 of file engine_graph.h .
+Definition at line 715 of file engine_graph.h .
@@ -668,7 +665,7 @@ template<IsArithmeticOrAD T>
@@ -724,7 +721,7 @@ template<IsArithmeticOrAD T>
Implements gridfire::DynamicEngine .
-Definition at line 645 of file engine_graph.cpp .
+Definition at line 623 of file engine_graph.cpp .
@@ -786,7 +783,7 @@ template<IsArithmeticOrAD T>
Returns Molar flow rate for the reaction (e.g., mol/g/s).
This method computes the net rate at which the given reaction proceeds under the current state.
-Definition at line 826 of file engine_graph.h .
+Definition at line 796 of file engine_graph.h .
@@ -839,7 +836,7 @@ template<IsArithmeticOrAD T>
@@ -870,7 +867,7 @@ template<IsArithmeticOrAD T>
@@ -911,7 +908,7 @@ template<IsArithmeticOrAD T>
@@ -947,7 +944,7 @@ template<IsArithmeticOrAD T>
@@ -1025,7 +1022,7 @@ template<IsArithmeticOrAD T>
@@ -1090,7 +1087,7 @@ template<IsArithmeticOrAD T>
Example usage:
engine.exportToCSV("network.csv" );
-Definition at line 810 of file engine_graph.cpp .
+Definition at line 788 of file engine_graph.cpp .
@@ -1125,7 +1122,7 @@ template<IsArithmeticOrAD T>
Example usage:
engine.exportToDot("network.dot" );
-Definition at line 762 of file engine_graph.cpp .
+Definition at line 740 of file engine_graph.cpp .
@@ -1175,7 +1172,7 @@ template<IsArithmeticOrAD T>
Implements gridfire::DynamicEngine .
-Definition at line 654 of file engine_graph.cpp .
+Definition at line 632 of file engine_graph.cpp .
@@ -1218,7 +1215,7 @@ template<IsArithmeticOrAD T>
Reimplemented from gridfire::DynamicEngine .
-Definition at line 687 of file engine_graph.cpp .
+Definition at line 665 of file engine_graph.cpp .
@@ -1250,7 +1247,7 @@ template<IsArithmeticOrAD T>
Implements gridfire::DynamicEngine .
-Definition at line 567 of file engine_graph.cpp .
+Definition at line 545 of file engine_graph.cpp .
@@ -1279,7 +1276,7 @@ template<IsArithmeticOrAD T>
Reimplemented from gridfire::DynamicEngine .
-Definition at line 456 of file engine_graph.cpp .
+Definition at line 434 of file engine_graph.cpp .
@@ -1324,7 +1321,7 @@ template<IsArithmeticOrAD T>
Implements gridfire::DynamicEngine .
-Definition at line 744 of file engine_graph.cpp .
+Definition at line 722 of file engine_graph.cpp .
@@ -1360,7 +1357,7 @@ template<IsArithmeticOrAD T>
Returns Map of species to their stoichiometric coefficients.
-Definition at line 749 of file engine_graph.cpp .
+Definition at line 727 of file engine_graph.cpp .
@@ -1451,7 +1448,7 @@ template<IsArithmeticOrAD T>
@@ -1486,7 +1483,7 @@ template<IsArithmeticOrAD T>
Implements gridfire::DynamicEngine .
-Definition at line 629 of file engine_graph.cpp .
+Definition at line 607 of file engine_graph.cpp .
@@ -1524,7 +1521,7 @@ template<IsArithmeticOrAD T>
Implements gridfire::DynamicEngine .
-Definition at line 883 of file engine_graph.cpp .
+Definition at line 861 of file engine_graph.cpp .
@@ -1553,7 +1550,7 @@ template<IsArithmeticOrAD T>
Implements gridfire::DynamicEngine .
-Definition at line 417 of file engine_graph.cpp .
+Definition at line 395 of file engine_graph.cpp .
@@ -1603,7 +1600,7 @@ template<IsArithmeticOrAD T>
Implements gridfire::DynamicEngine .
-Definition at line 864 of file engine_graph.cpp .
+Definition at line 842 of file engine_graph.cpp .
@@ -1648,7 +1645,7 @@ template<IsArithmeticOrAD T>
Implements gridfire::DynamicEngine .
-Definition at line 755 of file engine_graph.cpp .
+Definition at line 733 of file engine_graph.cpp .
@@ -1711,7 +1708,7 @@ template<IsArithmeticOrAD T>
@@ -1740,7 +1737,7 @@ template<IsArithmeticOrAD T>
Implements gridfire::DynamicEngine .
-Definition at line 920 of file engine_graph.cpp .
+Definition at line 898 of file engine_graph.cpp .
@@ -1767,7 +1764,7 @@ template<IsArithmeticOrAD T>
@@ -1796,7 +1793,7 @@ template<IsArithmeticOrAD T>
Implements gridfire::DynamicEngine .
-Definition at line 421 of file engine_graph.cpp .
+Definition at line 399 of file engine_graph.cpp .
@@ -1883,7 +1880,7 @@ template<IsArithmeticOrAD T>
@@ -1912,7 +1909,7 @@ template<IsArithmeticOrAD T>
Implements gridfire::DynamicEngine .
-Definition at line 429 of file engine_graph.cpp .
+Definition at line 407 of file engine_graph.cpp .
@@ -1945,7 +1942,7 @@ template<IsArithmeticOrAD T>
Reimplemented from gridfire::DynamicEngine .
-Definition at line 460 of file engine_graph.cpp .
+Definition at line 438 of file engine_graph.cpp .
@@ -1981,7 +1978,7 @@ template<IsArithmeticOrAD T>
-Definition at line 924 of file engine_graph.cpp .
+Definition at line 902 of file engine_graph.cpp .
@@ -2059,7 +2056,7 @@ template<IsArithmeticOrAD T>
@@ -2101,7 +2098,7 @@ template<IsArithmeticOrAD T>
Implements gridfire::DynamicEngine .
-Definition at line 624 of file engine_graph.cpp .
+Definition at line 602 of file engine_graph.cpp .
@@ -2120,7 +2117,7 @@ template<IsArithmeticOrAD T>
@@ -2193,54 +2190,7 @@ template<IsArithmeticOrAD T>
Implements gridfire::DynamicEngine .
-Definition at line 908 of file engine_graph.cpp .
-
-
-
-
-◆ validateComposition()
-
-
-
-
-
-
-
-
- void gridfire::GraphEngine::validateComposition
- (
- const fourdst::composition::Composition & composition ,
-
-
-
-
- double culling ,
-
-
-
-
- double T9 )
-
-
-
-
-private
-
-
-
-
-
Validates the composition against the current reaction set.
-
Parameters
-
- composition The composition to validate.
- culling The culling threshold to use.
- T9 The temperature to use.
-
-
-
-
This method validates the composition against the current reaction set. If the composition is not compatible with the reaction set, the reaction set is rebuilt from the composition.
-
-
Definition at line 242 of file engine_graph.cpp .
+
Definition at line 886 of file engine_graph.cpp .
@@ -2296,7 +2246,7 @@ template<IsArithmeticOrAD T>
@@ -2320,7 +2270,7 @@ template<IsArithmeticOrAD T>
@@ -2344,7 +2294,7 @@ template<IsArithmeticOrAD T>
@@ -2368,7 +2318,7 @@ template<IsArithmeticOrAD T>
@@ -2394,7 +2344,7 @@ template<IsArithmeticOrAD T>
Full sparsity pattern for the Jacobian matrix.
-Definition at line 465 of file engine_graph.h .
+Definition at line 464 of file engine_graph.h .
@@ -2420,7 +2370,7 @@ template<IsArithmeticOrAD T>
Work object for sparse Jacobian calculations.
-Definition at line 464 of file engine_graph.h .
+Definition at line 463 of file engine_graph.h .
@@ -2446,7 +2396,7 @@ template<IsArithmeticOrAD T>
Jacobian matrix (species x species).
-Definition at line 462 of file engine_graph.h .
+Definition at line 461 of file engine_graph.h .
@@ -2470,7 +2420,7 @@ template<IsArithmeticOrAD T>
@@ -2496,7 +2446,7 @@ template<IsArithmeticOrAD T>
Vector of unique species in the network.
-Definition at line 456 of file engine_graph.h .
+Definition at line 455 of file engine_graph.h .
@@ -2522,7 +2472,7 @@ template<IsArithmeticOrAD T>
Map from species name to Species object.
-Definition at line 457 of file engine_graph.h .
+Definition at line 456 of file engine_graph.h .
@@ -2548,7 +2498,7 @@ template<IsArithmeticOrAD T>
Partition function for the network.
-Definition at line 479 of file engine_graph.h .
+Definition at line 478 of file engine_graph.h .
@@ -2574,7 +2524,7 @@ template<IsArithmeticOrAD T>
Precomputed reactions for efficiency.
-Definition at line 478 of file engine_graph.h .
+Definition at line 477 of file engine_graph.h .
@@ -2600,7 +2550,7 @@ template<IsArithmeticOrAD T>
Map from reaction ID to REACLIBReaction. //PERF: This makes copies of REACLIBReaction and could be a performance bottleneck.
-Definition at line 454 of file engine_graph.h .
+Definition at line 453 of file engine_graph.h .
@@ -2626,7 +2576,7 @@ template<IsArithmeticOrAD T>
Set of REACLIB reactions in the network.
-Definition at line 453 of file engine_graph.h .
+Definition at line 452 of file engine_graph.h .
@@ -2652,7 +2602,7 @@ template<IsArithmeticOrAD T>
CppAD function for the right-hand side of the ODE.
-Definition at line 463 of file engine_graph.h .
+Definition at line 462 of file engine_graph.h .
@@ -2676,7 +2626,7 @@ template<IsArithmeticOrAD T>
@@ -2702,7 +2652,7 @@ template<IsArithmeticOrAD T>
Screening type for the reaction network. Default to no screening.
-Definition at line 469 of file engine_graph.h .
+Definition at line 468 of file engine_graph.h .
@@ -2728,7 +2678,7 @@ template<IsArithmeticOrAD T>
Map from species to their index in the stoichiometry matrix.
-Definition at line 458 of file engine_graph.h .
+Definition at line 457 of file engine_graph.h .
@@ -2754,7 +2704,7 @@ template<IsArithmeticOrAD T>
Stoichiometry matrix (species x reactions).
-Definition at line 460 of file engine_graph.h .
+Definition at line 459 of file engine_graph.h .
@@ -2780,7 +2730,7 @@ template<IsArithmeticOrAD T>
Flag to enable or disable using precomputed reactions for efficiency. Mathematically, this should not change the results. Generally end users should not need to change this.
-Definition at line 472 of file engine_graph.h .
+Definition at line 471 of file engine_graph.h .
@@ -2806,7 +2756,7 @@ template<IsArithmeticOrAD T>
Flag to enable or disable reverse reactions. If false, only forward reactions are considered.
-Definition at line 474 of file engine_graph.h .
+Definition at line 473 of file engine_graph.h .
diff --git a/docs/html/classgridfire_1_1_graph_engine.js b/docs/html/classgridfire_1_1_graph_engine.js
index f5a9b4ac..4c6c9730 100644
--- a/docs/html/classgridfire_1_1_graph_engine.js
+++ b/docs/html/classgridfire_1_1_graph_engine.js
@@ -53,7 +53,6 @@ var classgridfire_1_1_graph_engine =
[ "setUseReverseReactions", "classgridfire_1_1_graph_engine.html#a409991d527ea4d4b05d1af907fe5d197", null ],
[ "syncInternalMaps", "classgridfire_1_1_graph_engine.html#acdce8d87e23a2cd1504bc9472e538c0f", null ],
[ "update", "classgridfire_1_1_graph_engine.html#a5ac7cff23e70bd07ba7e510b753e2ab6", null ],
- [ "validateComposition", "classgridfire_1_1_graph_engine.html#aeeafeab40a5f4dbfae78bdc87e25e93f", null ],
[ "validateConservation", "classgridfire_1_1_graph_engine.html#acf4cfccea20f5cb31c9886bf233a28be", null ],
[ "m_atomicReverseRates", "classgridfire_1_1_graph_engine.html#a816797b1d656d416844489692af44cf6", null ],
[ "m_config", "classgridfire_1_1_graph_engine.html#a3b17102b143435ddfdc015d7a50c4b18", null ],
diff --git a/docs/html/classgridfire_1_1_graph_engine_1_1_atomic_reverse_rate.html b/docs/html/classgridfire_1_1_graph_engine_1_1_atomic_reverse_rate.html
index da57776f..2f8f7ca8 100644
--- a/docs/html/classgridfire_1_1_graph_engine_1_1_atomic_reverse_rate.html
+++ b/docs/html/classgridfire_1_1_graph_engine_1_1_atomic_reverse_rate.html
@@ -135,7 +135,7 @@ Private Attributes
-
Definition at line 407 of file engine_graph.h .
+
Definition at line 406 of file engine_graph.h .
◆ AtomicReverseRate()
@@ -164,7 +164,7 @@ Private Attributes
@@ -201,7 +201,7 @@ Private Attributes
@@ -252,7 +252,7 @@ Private Attributes
@@ -288,7 +288,7 @@ Private Attributes
@@ -334,7 +334,7 @@ Private Attributes
@@ -359,7 +359,7 @@ Private Attributes
@@ -383,7 +383,7 @@ Private Attributes
diff --git a/docs/html/classgridfire_1_1_multiscale_partitioning_engine_view.html b/docs/html/classgridfire_1_1_multiscale_partitioning_engine_view.html
index 4a6ebf49..19f3ea2c 100644
--- a/docs/html/classgridfire_1_1_multiscale_partitioning_engine_view.html
+++ b/docs/html/classgridfire_1_1_multiscale_partitioning_engine_view.html
@@ -332,7 +332,7 @@ Private Attributes
auto Y_initial = multiscaleEngine.mapNetInToMolarAbundanceVector({equilibratedComp, ...});
auto derivatives = multiscaleEngine.calculateRHSAndEnergy(Y_initial, T9, rho);
-A reaction network engine that uses a graph-based representation.
+A reaction network engine that uses a graph-based representation.
An engine view that partitions the reaction network into multiple groups based on timescales.
diff --git a/docs/html/doxygen_crawl.html b/docs/html/doxygen_crawl.html
index cb832667..1743ce56 100644
--- a/docs/html/doxygen_crawl.html
+++ b/docs/html/doxygen_crawl.html
@@ -260,7 +260,6 @@
-
@@ -861,6 +860,14 @@
+
+
+
+
+
+
+
+
@@ -899,7 +906,6 @@
-
@@ -979,6 +985,7 @@
+
@@ -1340,6 +1347,7 @@
+
diff --git a/docs/html/engine_2bindings_8cpp_source.html b/docs/html/engine_2bindings_8cpp_source.html
index 822585f9..fcd6aa16 100644
--- a/docs/html/engine_2bindings_8cpp_source.html
+++ b/docs/html/engine_2bindings_8cpp_source.html
@@ -510,19 +510,19 @@ $(function(){initNavTree('engine_2bindings_8cpp_source.html',''); initResizable(
Abstract class for engines supporting Jacobian and stoichiometry operations.
std::string getNetworkFile() const
const io::NetworkFileParser & getParser() const
-bool isPrecomputationEnabled() const
-double calculateReverseRateTwoBody(const reaction::Reaction &reaction, const double T9, const double forwardRate, const double expFactor) const
-double calculateReverseRate(const reaction::Reaction &reaction, double T9) const
-void setUseReverseReactions(bool useReverse)
-void setPrecomputation(bool precompute)
-void exportToCSV(const std::string &filename) const
Exports the network to a CSV file for analysis.
-static std::unordered_map< fourdst::atomic::Species, int > getNetReactionStoichiometry(const reaction::Reaction &reaction)
Gets the net stoichiometry for a given reaction.
+bool isPrecomputationEnabled() const
+double calculateReverseRateTwoBody(const reaction::Reaction &reaction, const double T9, const double forwardRate, const double expFactor) const
+double calculateReverseRate(const reaction::Reaction &reaction, double T9) const
+void setUseReverseReactions(bool useReverse)
+void setPrecomputation(bool precompute)
+void exportToCSV(const std::string &filename) const
Exports the network to a CSV file for analysis.
+static std::unordered_map< fourdst::atomic::Species, int > getNetReactionStoichiometry(const reaction::Reaction &reaction)
Gets the net stoichiometry for a given reaction.
bool involvesSpecies(const fourdst::atomic::Species &species) const
Checks if a given species is involved in the network.
-void generateJacobianMatrix(const std::vector< double > &Y_dynamic, const double T9, const double rho) const override
Generates the Jacobian matrix for the current state.
-void exportToDot(const std::string &filename) const
Exports the network to a DOT file for visualization.
-const partition::PartitionFunction & getPartitionFunction() const
-bool isUsingReverseReactions() const
-double calculateReverseRateTwoBodyDerivative(const reaction::Reaction &reaction, const double T9, const double reverseRate) const
+void generateJacobianMatrix(const std::vector< double > &Y_dynamic, const double T9, const double rho) const override
Generates the Jacobian matrix for the current state.
+void exportToDot(const std::string &filename) const
Exports the network to a DOT file for visualization.
+const partition::PartitionFunction & getPartitionFunction() const
+bool isUsingReverseReactions() const
+double calculateReverseRateTwoBodyDerivative(const reaction::Reaction &reaction, const double T9, const double reverseRate) const
const std::vector< fourdst::atomic::Species > & getDynamicSpecies() const
Gets the dynamic species in the network.
const DynamicEngine & getBaseEngine() const override
Gets the base engine.
std::vector< fourdst::atomic::Species > getFastSpecies() const
Gets the fast species in the network.
diff --git a/docs/html/engine_8h.html b/docs/html/engine_8h.html
index 0ca53cf9..615f74dd 100644
--- a/docs/html/engine_8h.html
+++ b/docs/html/engine_8h.html
@@ -156,7 +156,7 @@ GraphEngine Example
-A reaction network engine that uses a graph-based representation.
+A reaction network engine that uses a graph-based representation.
AdaptiveEngineView Example
diff --git a/docs/html/engine__graph_8cpp_source.html b/docs/html/engine__graph_8cpp_source.html
index 5bf678f6..8cfce702 100644
--- a/docs/html/engine__graph_8cpp_source.html
+++ b/docs/html/engine__graph_8cpp_source.html
@@ -372,1020 +372,995 @@ $(function(){initNavTree('engine__graph_8cpp_source.html',''); initResizable(tru
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
256 LOG_DEBUG(
m_logger ,
"Reaction set not cached. Rebuilding the reaction set for T9={} and culling={}." , T9, culling);
-
-
-
-
+
+
+
+
+
+
247 LOG_TRACE_L3_LIMIT_EVERY_N(std::numeric_limits<int>::max(),
m_logger ,
"Reverse reactions are disabled. Returning 0.0 for reverse rate of reaction '{}'." ,
reaction .id());
+
+
+
250 const double temp = T9 * 1e9;
+
+
+
253 assert(Constants::getInstance().get(
"kB" ).unit ==
"erg / K" );
+
+
+
256 const double expFactor = std::exp(-
reaction .qValue() / (kBMeV * temp));
+
257 double reverseRate = 0.0;
+
258 const double forwardRate =
reaction .calculate_rate(T9);
+
+
+
+
+
263 LOG_WARNING_LIMIT_EVERY_N(1000000,
m_logger ,
"Reverse rate calculation for reactions with more than two reactants or products is not implemented (reaction id {})." ,
reaction .peName());
+
+
265 LOG_TRACE_L2_LIMIT_EVERY_N(1000,
m_logger ,
"Calculated reverse rate for reaction '{}': {:.3E} at T9={:.3E}." ,
reaction .id(), reverseRate, T9);
+
+
-
-
-
-
-
-
-
-
267 LOG_TRACE_L3_LIMIT_EVERY_N(std::numeric_limits<int>::max(),
m_logger ,
"Reverse reactions are disabled. Returning 0.0 for reverse rate of reaction '{}'." ,
reaction .id());
-
-
-
-
-
272 std::cout <<
"\texpFactor = exp(-qValue/(kB * T9))\n" ;
-
273 std::cout <<
"\texpFactor: " << expFactor <<
" for reaction: " <<
reaction .peName() << std::endl;
-
274 std::cout <<
"\tQ-value: " <<
reaction .qValue() <<
" at T9: " << T9 << std::endl;
-
275 std::cout <<
"\tT9: " << T9 << std::endl;
-
276 std::cout <<
"\tkB * T9: " <<
m_constants .kB * T9 << std::endl;
-
277 std::cout <<
"\tqValue/(kB * T9): " <<
reaction .qValue() / (
m_constants .kB * T9) << std::endl;
-
-
279 double reverseRate = 0.0;
-
280 const double forwardRate =
reaction .calculate_rate(T9);
-
-
-
-
-
285 LOG_WARNING_LIMIT_EVERY_N(1000000,
m_logger ,
"Reverse rate calculation for reactions with more than two reactants or products is not implemented (reaction id {})." ,
reaction .peName());
-
-
287 LOG_TRACE_L2_LIMIT_EVERY_N(1000,
m_logger ,
"Calculated reverse rate for reaction '{}': {:.3E} at T9={:.3E}." ,
reaction .id(), reverseRate, T9);
-
-
-
-
-
-
-
-
-
294 const double forwardRate,
-
295 const double expFactor
-
-
297 std::vector<double> reactantPartitionFunctions;
-
298 std::vector<double> productPartitionFunctions;
-
-
300 reactantPartitionFunctions.reserve(
reaction .reactants().size());
-
301 productPartitionFunctions.reserve(
reaction .products().size());
+
+
+
+
+
+
272 const double forwardRate,
+
273 const double expFactor
+
+
275 std::vector<double> reactantPartitionFunctions;
+
276 std::vector<double> productPartitionFunctions;
+
+
278 reactantPartitionFunctions.reserve(
reaction .reactants().size());
+
279 productPartitionFunctions.reserve(
reaction .products().size());
+
+
281 std::unordered_map<fourdst::atomic::Species, int> reactantMultiplicity;
+
282 std::unordered_map<fourdst::atomic::Species, int> productMultiplicity;
+
+
284 reactantMultiplicity.reserve(
reaction .reactants().size());
+
285 productMultiplicity.reserve(
reaction .products().size());
+
+
287 for (
const auto & reactant :
reaction .reactants()) {
+
288 reactantMultiplicity[reactant] += 1;
+
+
290 for (
const auto & product :
reaction .products()) {
+
291 productMultiplicity[product] += 1;
+
+
293 double reactantSymmetryFactor = 1.0;
+
294 double productSymmetryFactor = 1.0;
+
295 for (
const auto & count : reactantMultiplicity | std::views::values) {
+
296 reactantSymmetryFactor *= std::tgamma(count + 1);
+
+
298 for (
const auto & count : productMultiplicity | std::views::values) {
+
299 productSymmetryFactor *= std::tgamma(count + 1);
+
+
301 const double symmetryFactor = reactantSymmetryFactor / productSymmetryFactor;
-
303 std::unordered_map<fourdst::atomic::Species, int> reactantMultiplicity;
-
304 std::unordered_map<fourdst::atomic::Species, int> productMultiplicity;
-
-
306 reactantMultiplicity.reserve(
reaction .reactants().size());
-
307 productMultiplicity.reserve(
reaction .products().size());
-
-
309 for (
const auto & reactant :
reaction .reactants()) {
-
310 reactantMultiplicity[reactant] += 1;
-
-
312 for (
const auto & product :
reaction .products()) {
-
313 productMultiplicity[product] += 1;
-
-
315 double reactantSymmetryFactor = 1.0;
-
316 double productSymmetryFactor = 1.0;
-
317 for (
const auto & count : reactantMultiplicity | std::views::values) {
-
318 reactantSymmetryFactor *= std::tgamma(count + 1);
-
-
320 for (
const auto & count : productMultiplicity | std::views::values) {
-
321 productSymmetryFactor *= std::tgamma(count + 1);
-
-
323 const double symmetryFactor = reactantSymmetryFactor / productSymmetryFactor;
-
-
-
326 auto mass_op = [](
double acc,
const auto & species) {
return acc * species.a(); };
-
327 const double massNumerator = std::accumulate(
-
-
-
-
-
-
333 const double massDenominator = std::accumulate(
-
-
-
-
-
-
-
-
341 auto pf_op = [&](
double acc,
const auto & species) {
-
-
-
344 const double partitionFunctionNumerator = std::accumulate(
-
-
-
-
-
-
350 const double partitionFunctionDenominator = std::accumulate(
-
-
-
-
-
+
+
304 auto mass_op = [](
double acc,
const auto & species) {
return acc * species.a(); };
+
305 const double massNumerator = std::accumulate(
+
+
+
+
+
+
311 const double massDenominator = std::accumulate(
+
+
+
+
+
+
+
+
319 auto pf_op = [&](
double acc,
const auto & species) {
+
+
+
322 const double partitionFunctionNumerator = std::accumulate(
+
+
+
+
+
+
328 const double partitionFunctionDenominator = std::accumulate(
+
+
+
+
+
+
+
335 const double CT = std::pow(massNumerator/massDenominator, 1.5) *
+
336 (partitionFunctionNumerator/partitionFunctionDenominator);
+
+
338 const double reverseRate = forwardRate * symmetryFactor * CT * expFactor;
+
339 if (!std::isfinite(reverseRate)) {
+
+
+
+
+
+
+
+
+
+
+
+
349 const double reverseRate
+
+
+
352 LOG_TRACE_L3_LIMIT_EVERY_N(std::numeric_limits<int>::max(),
m_logger ,
"Reverse reactions are disabled. Returning 0.0 for reverse rate of reaction '{}'." ,
reaction .id());
+
+
+
355 const double d_log_kFwd =
reaction .calculate_forward_rate_log_derivative(T9);
-
357 const double CT = std::pow(massNumerator/massDenominator, 1.5) *
-
358 (partitionFunctionNumerator/partitionFunctionDenominator);
-
-
360 const double reverseRate = forwardRate * symmetryFactor * CT * expFactor;
-
361 if (!std::isfinite(reverseRate)) {
-
-
-
-
-
-
-
-
-
-
-
-
371 const double reverseRate
-
-
-
374 LOG_TRACE_L3_LIMIT_EVERY_N(std::numeric_limits<int>::max(),
m_logger ,
"Reverse reactions are disabled. Returning 0.0 for reverse rate of reaction '{}'." ,
reaction .id());
-
-
-
377 const double d_log_kFwd =
reaction .calculate_forward_rate_log_derivative(T9);
+
357 auto log_deriv_pf_op = [&](
double acc,
const auto & species) {
+
+
359 const double dg_dT =
m_partitionFunction ->evaluateDerivative(species.z(), species.a(), T9);
+
360 return (g == 0.0) ? acc : acc + (dg_dT / g);
+
+
+
363 const double reactant_log_derivative_sum = std::accumulate(
+
+
+
+
+
+
+
370 const double product_log_derivative_sum = std::accumulate(
+
+
+
+
+
+
+
377 const double d_log_C = reactant_log_derivative_sum - product_log_derivative_sum;
-
379 auto log_deriv_pf_op = [&](
double acc,
const auto & species) {
-
-
381 const double dg_dT =
m_partitionFunction ->evaluateDerivative(species.z(), species.a(), T9);
-
382 return (g == 0.0) ? acc : acc + (dg_dT / g);
-
+
+
+
381 const double log_total_derivative = d_log_kFwd + d_log_C + d_log_exp;
+
+
383 return reverseRate * log_total_derivative;
-
385 const double reactant_log_derivative_sum = std::accumulate(
-
-
-
-
-
-
-
392 const double product_log_derivative_sum = std::accumulate(
-
-
-
-
-
+
+
+
+
+
+
+
+
-
399 const double d_log_C = reactant_log_derivative_sum - product_log_derivative_sum;
-
-
-
-
403 const double log_total_derivative = d_log_kFwd + d_log_C + d_log_exp;
-
-
405 return reverseRate * log_total_derivative;
+
+
+
+
401 for (
const auto & [symbol, entry] : netIn.
composition ) {
+
+
+
+
+
-
-
-
-
-
-
-
-
-
-
-
-
-
423 for (
const auto & [symbol, entry] : netIn.
composition ) {
-
-
-
-
-
+
+
+
+
409 fourdst::composition::Composition composition;
+
+
411 std::vector<std::string> symbols;
+
+
+
414 symbols.emplace_back(symbol.name());
+
+
416 composition.registerSymbol(symbols);
+
417 for (
const auto & [symbol, entry] : netIn.
composition ) {
+
+
419 composition.setMassFraction(symbol, entry.mass_fraction());
+
+
421 composition.setMassFraction(symbol, 0.0);
+
+
+
424 composition.finalize(
true );
+
+
+
-
-
-
-
431 fourdst::composition::Composition composition;
-
-
433 std::vector<std::string> symbols;
-
-
-
436 symbols.emplace_back(symbol.name());
-
-
438 composition.registerSymbol(symbols);
-
439 for (
const auto & [symbol, entry] : netIn.
composition ) {
-
-
441 composition.setMassFraction(symbol, entry.mass_fraction());
-
-
443 composition.setMassFraction(symbol, 0.0);
-
+
+
+
431 return primingReport;
+
+
+
+
+
+
+
+
+
+
+
+
+
444 LOG_DEBUG(
m_logger ,
"Rebuild requested with the same depth. No changes made to the network." );
-
446 composition.finalize(
true );
-
-
-
-
-
-
-
453 return primingReport;
-
+
-
-
-
-
-
+
+
+
+
449 const std::vector<double> &Y_in,
+
450 const std::vector<double> &bare_rates,
+
451 const std::vector<double> &bare_reverse_rates,
+
+
+
+
+
456 const std::vector<double> screeningFactors =
m_screeningModel ->calculateScreeningFactors(
+
+
+
+
+
+
+
+
+
465 std::vector<double> molarReactionFlows;
+
+
+
+
469 double forwardAbundanceProduct = 1.0;
+
+
471 for (
size_t i = 0; i < precomp.unique_reactant_indices.size(); ++i) {
+
472 const size_t reactantIndex = precomp.unique_reactant_indices[i];
+
473 const int power = precomp.reactant_powers[i];
+
+
+
+
+
+
+
480 forwardAbundanceProduct *= std::pow(Y_in[reactantIndex], power);
+
+
+
+
+
+
+
487 const double bare_rate = bare_rates[precomp.reaction_index];
+
488 const double screeningFactor = screeningFactors[precomp.reaction_index];
+
489 const size_t numReactants =
m_reactions [precomp.reaction_index].reactants().size();
+
490 const size_t numProducts =
m_reactions [precomp.reaction_index].products().size();
+
+
492 const double forwardMolarReactionFlow =
+
+
+
495 precomp.symmetry_factor *
+
496 forwardAbundanceProduct *
+
497 std::pow(rho, numReactants > 1 ? numReactants - 1 : 0.0);
+
+
499 double reverseMolarReactionFlow = 0.0;
+
+
501 const double bare_reverse_rate = bare_reverse_rates[precomp.reaction_index];
+
502 double reverseAbundanceProduct = 1.0;
+
503 for (
size_t i = 0; i < precomp.unique_product_indices.size(); ++i) {
+
504 reverseAbundanceProduct *= std::pow(Y_in[precomp.unique_product_indices[i]], precomp.product_powers[i]);
+
+
506 reverseMolarReactionFlow = screeningFactor *
+
+
508 precomp.reverse_symmetry_factor *
+
509 reverseAbundanceProduct *
+
510 std::pow(rho, numProducts > 1 ? numProducts - 1 : 0.0);
+
+
+
513 molarReactionFlows.push_back(forwardMolarReactionFlow - reverseMolarReactionFlow);
+
+
+
+
+
+
+
+
+
522 const double R_j = molarReactionFlows[j];
+
+
524 for (
size_t i = 0; i < precomp.affected_species_indices.size(); ++i) {
+
525 const size_t speciesIndex = precomp.affected_species_indices[i];
+
526 const int stoichiometricCoefficient = precomp.stoichiometric_coefficients[i];
+
+
+
529 result.
dydt [speciesIndex] +=
static_cast< double > (stoichiometricCoefficient) * R_j;
+
+
+
+
+
534 double massProductionRate = 0.0;
+
+
+
+
+
+
+
+
-
-
-
-
-
-
-
-
-
466 LOG_DEBUG(
m_logger ,
"Rebuild requested with the same depth. No changes made to the network." );
-
-
+
+
+
+
+
546 LOG_TRACE_L1(
m_logger ,
"Generating stoichiometry matrix..." );
+
+
+
+
+
+
+
553 LOG_TRACE_L1(
m_logger ,
"Stoichiometry matrix initialized with dimensions: {} rows (species) x {} columns (reactions)." ,
+
554 numSpecies, numReactions);
+
+
+
+
558 size_t reactionColumnIndex = 0;
+
+
+
561 std::unordered_map<fourdst::atomic::Species, int> netStoichiometry =
reaction .stoichiometry();
+
+
+
564 for (
const auto & [species, coefficient] : netStoichiometry) {
+
+
+
+
568 const size_t speciesRowIndex = it->second;
+
+
+
+
+
573 LOG_ERROR(
m_logger ,
"CRITICAL ERROR: Species '{}' from reaction '{}' stoichiometry not found in species to index map." ,
+
+
+
576 throw std::runtime_error(
"Species not found in species to index map: " + std::string(species.name()));
+
+
+
579 reactionColumnIndex++;
+
+
+
582 LOG_TRACE_L1(
m_logger ,
"Stoichiometry matrix population complete. Number of non-zero elements: {}." ,
+
+
-
-
-
-
471 const std::vector<double> &Y_in,
-
472 const std::vector<double> &bare_rates,
-
473 const std::vector<double> &bare_reverse_rates,
-
-
-
-
-
478 const std::vector<double> screeningFactors =
m_screeningModel ->calculateScreeningFactors(
-
-
-
-
-
-
-
-
-
487 std::vector<double> molarReactionFlows;
-
-
-
-
491 double forwardAbundanceProduct = 1.0;
-
-
493 for (
size_t i = 0; i < precomp.unique_reactant_indices.size(); ++i) {
-
494 const size_t reactantIndex = precomp.unique_reactant_indices[i];
-
495 const int power = precomp.reactant_powers[i];
-
-
-
-
-
-
-
502 forwardAbundanceProduct *= std::pow(Y_in[reactantIndex], power);
-
-
-
-
-
-
-
509 const double bare_rate = bare_rates[precomp.reaction_index];
-
510 const double screeningFactor = screeningFactors[precomp.reaction_index];
-
511 const size_t numReactants =
m_reactions [precomp.reaction_index].reactants().size();
-
512 const size_t numProducts =
m_reactions [precomp.reaction_index].products().size();
-
-
514 const double forwardMolarReactionFlow =
-
-
-
517 precomp.symmetry_factor *
-
518 forwardAbundanceProduct *
-
519 std::pow(rho, numReactants > 1 ? numReactants - 1 : 0.0);
-
-
521 double reverseMolarReactionFlow = 0.0;
-
-
523 const double bare_reverse_rate = bare_reverse_rates[precomp.reaction_index];
-
524 double reverseAbundanceProduct = 1.0;
-
525 for (
size_t i = 0; i < precomp.unique_product_indices.size(); ++i) {
-
526 reverseAbundanceProduct *= std::pow(Y_in[precomp.unique_product_indices[i]], precomp.product_powers[i]);
-
-
528 reverseMolarReactionFlow = screeningFactor *
-
-
530 precomp.reverse_symmetry_factor *
-
531 reverseAbundanceProduct *
-
532 std::pow(rho, numProducts > 1 ? numProducts - 1 : 0.0);
-
-
-
535 molarReactionFlows.push_back(forwardMolarReactionFlow - reverseMolarReactionFlow);
-
-
-
-
-
-
-
-
-
544 const double R_j = molarReactionFlows[j];
-
-
546 for (
size_t i = 0; i < precomp.affected_species_indices.size(); ++i) {
-
547 const size_t speciesIndex = precomp.affected_species_indices[i];
-
548 const int stoichiometricCoefficient = precomp.stoichiometric_coefficients[i];
-
-
-
551 result.
dydt [speciesIndex] +=
static_cast< double > (stoichiometricCoefficient) * R_j;
-
-
-
-
-
556 double massProductionRate = 0.0;
-
-
-
-
-
-
-
-
+
+
+
+
587 const std::vector<double> &Y_in,
+
+
+
+
+
-
-
-
-
-
568 LOG_TRACE_L1(
m_logger ,
"Generating stoichiometry matrix..." );
-
-
-
-
-
-
-
575 LOG_TRACE_L1(
m_logger ,
"Stoichiometry matrix initialized with dimensions: {} rows (species) x {} columns (reactions)." ,
-
576 numSpecies, numReactions);
-
-
-
-
580 size_t reactionColumnIndex = 0;
-
-
-
583 std::unordered_map<fourdst::atomic::Species, int> netStoichiometry =
reaction .stoichiometry();
-
-
-
586 for (
const auto & [species, coefficient] : netStoichiometry) {
-
-
-
-
590 const size_t speciesRowIndex = it->second;
-
-
-
-
-
595 LOG_ERROR(
m_logger ,
"CRITICAL ERROR: Species '{}' from reaction '{}' stoichiometry not found in species to index map." ,
-
-
-
598 throw std::runtime_error(
"Species not found in species to index map: " + std::string(species.name()));
-
-
-
601 reactionColumnIndex++;
-
-
-
604 LOG_TRACE_L1(
m_logger ,
"Stoichiometry matrix population complete. Number of non-zero elements: {}." ,
-
-
+
+
+
+
595 const std::vector<ADDouble> &Y_in,
+
+
+
+
+
-
-
-
-
609 const std::vector<double> &Y_in,
-
-
-
-
-
+
+
-
-
-
-
617 const std::vector<ADDouble> &Y_in,
-
-
-
-
-
+
+
-
-
-
-
-
-
+
+
-
-
-
-
-
+
+
-
-
-
-
-
+
+
-
-
-
-
-
+
+
+
+
+
625 const std::vector<double> &Y,
+
+
+
+
+
+
+
+
+
633 const std::vector<double> &Y_dynamic,
+
+
+
+
+
638 LOG_TRACE_L1_LIMIT_EVERY_N(1000,
m_logger ,
"Generating jacobian matrix for T9={}, rho={}.." , T9, rho);
+
-
-
-
-
+
+
642 std::vector<double> adInput(numSpecies + 2, 0.0);
+
643 for (
size_t i = 0; i < numSpecies; ++i) {
+
644 adInput[i] = std::max(Y_dynamic[i], 1e-99);
+
+
646 adInput[numSpecies] = T9;
+
647 adInput[numSpecies + 1] = rho;
+
+
+
650 const std::vector<double> dotY =
m_rhsADFun .Jacobian(adInput);
+
+
+
+
654 for (
size_t i = 0; i < numSpecies; ++i) {
+
655 for (
size_t j = 0; j < numSpecies; ++j) {
+
656 const double value = dotY[i * (numSpecies + 2) + j];
+
+
+
+
+
+
+
-
-
-
-
-
647 const std::vector<double> &Y,
-
-
-
-
-
-
-
-
-
-
655 const std::vector<double> &Y_dynamic,
-
-
-
-
-
660 LOG_TRACE_L1_LIMIT_EVERY_N(1000,
m_logger ,
"Generating jacobian matrix for T9={}, rho={}.." , T9, rho);
-
-
-
-
664 std::vector<double> adInput(numSpecies + 2, 0.0);
-
665 for (
size_t i = 0; i < numSpecies; ++i) {
-
666 adInput[i] = std::max(Y_dynamic[i], 1e-99);
-
-
668 adInput[numSpecies] = T9;
-
669 adInput[numSpecies + 1] = rho;
-
-
-
672 const std::vector<double> dotY =
m_rhsADFun .Jacobian(adInput);
-
-
-
-
676 for (
size_t i = 0; i < numSpecies; ++i) {
-
677 for (
size_t j = 0; j < numSpecies; ++j) {
-
678 const double value = dotY[i * (numSpecies + 2) + j];
-
-
-
-
-
-
-
-
-
-
-
-
688 const std::vector<double> &Y_dynamic,
-
-
-
-
-
-
-
695 std::vector<double> x(numSpecies + 2, 0.0);
-
696 for (
size_t i = 0; i < numSpecies; ++i) {
-
-
-
-
700 x[numSpecies + 1] = rho;
-
-
-
703 const size_t nnz = sparsityPattern.size();
-
704 std::vector<size_t> row_indices(nnz);
-
705 std::vector<size_t> col_indices(nnz);
-
-
707 for (
size_t k = 0; k < nnz; ++k) {
-
708 row_indices[k] = sparsityPattern[k].first;
-
709 col_indices[k] = sparsityPattern[k].second;
-
-
-
712 std::vector<double> values(nnz);
-
713 const size_t num_rows_jac = numSpecies;
-
714 const size_t num_cols_jac = numSpecies + 2;
+
+
+
+
666 const std::vector<double> &Y_dynamic,
+
+
+
+
+
+
+
673 std::vector<double> x(numSpecies + 2, 0.0);
+
674 for (
size_t i = 0; i < numSpecies; ++i) {
+
+
+
+
678 x[numSpecies + 1] = rho;
+
+
+
681 const size_t nnz = sparsityPattern.size();
+
682 std::vector<size_t> row_indices(nnz);
+
683 std::vector<size_t> col_indices(nnz);
+
+
685 for (
size_t k = 0; k < nnz; ++k) {
+
686 row_indices[k] = sparsityPattern[k].first;
+
687 col_indices[k] = sparsityPattern[k].second;
+
+
+
690 std::vector<double> values(nnz);
+
691 const size_t num_rows_jac = numSpecies;
+
692 const size_t num_cols_jac = numSpecies + 2;
+
+
694 CppAD::sparse_rc<std::vector<size_t>> CppAD_sparsity_pattern(num_rows_jac, num_cols_jac, nnz);
+
695 for (
size_t k = 0; k < nnz; ++k) {
+
696 CppAD_sparsity_pattern.set(k, sparsityPattern[k].first, sparsityPattern[k].second);
+
+
+
699 CppAD::sparse_rcv<std::vector<size_t>, std::vector<double>> jac_subset(CppAD_sparsity_pattern);
+
+
+
+
+
+
+
+
+
+
+
+
711 for (
size_t k = 0; k < nnz; ++k) {
+
712 const size_t row = jac_subset.row()[k];
+
713 const size_t col = jac_subset.col()[k];
+
714 const double value = jac_subset.val()[k];
-
716 CppAD::sparse_rc<std::vector<size_t>> CppAD_sparsity_pattern(num_rows_jac, num_cols_jac, nnz);
-
717 for (
size_t k = 0; k < nnz; ++k) {
-
718 CppAD_sparsity_pattern.set(k, sparsityPattern[k].first, sparsityPattern[k].second);
+
+
+
-
-
721 CppAD::sparse_rcv<std::vector<size_t>, std::vector<double>> jac_subset(CppAD_sparsity_pattern);
-
-
-
-
-
-
-
-
-
-
-
-
733 for (
size_t k = 0; k < nnz; ++k) {
-
734 const size_t row = jac_subset.row()[k];
-
735 const size_t col = jac_subset.col()[k];
-
736 const double value = jac_subset.val()[k];
-
-
-
-
-
-
+
-
-
-
-
-
-
+
+
-
-
-
-
-
-
-
+
+
+
+
+
+
734 const int speciesIndex,
+
735 const int reactionIndex
+
+
+
+
+
+
+
+
741 LOG_TRACE_L1(
m_logger ,
"Exporting network graph to DOT file: {}" , filename);
+
+
743 std::ofstream dotFile(filename);
+
744 if (!dotFile.is_open()) {
+
745 LOG_ERROR(
m_logger ,
"Failed to open file for writing: {}" , filename);
+
+
747 throw std::runtime_error(
"Failed to open file for writing: " + filename);
+
+
+
750 dotFile <<
"digraph NuclearReactionNetwork {\n" ;
+
751 dotFile <<
" graph [rankdir=LR, splines=true, overlap=false, bgcolor=\"#f0f0f0\"];\n" ;
+
752 dotFile <<
" node [shape=circle, style=filled, fillcolor=\"#a7c7e7\", fontname=\"Helvetica\"];\n" ;
+
753 dotFile <<
" edge [fontname=\"Helvetica\", fontsize=10];\n\n" ;
-
-
-
756 const int speciesIndex,
-
757 const int reactionIndex
-
-
-
-
+
+
756 dotFile <<
" // --- Species Nodes ---\n" ;
+
+
758 dotFile <<
" \"" << species.name() <<
"\" [label=\"" << species.name() <<
"\"];\n" ;
+
+
-
-
-
763 LOG_TRACE_L1(
m_logger ,
"Exporting network graph to DOT file: {}" , filename);
-
-
765 std::ofstream dotFile(filename);
-
766 if (!dotFile.is_open()) {
-
767 LOG_ERROR(
m_logger ,
"Failed to open file for writing: {}" , filename);
-
-
769 throw std::runtime_error(
"Failed to open file for writing: " + filename);
-
-
-
772 dotFile <<
"digraph NuclearReactionNetwork {\n" ;
-
773 dotFile <<
" graph [rankdir=LR, splines=true, overlap=false, bgcolor=\"#f0f0f0\"];\n" ;
-
774 dotFile <<
" node [shape=circle, style=filled, fillcolor=\"#a7c7e7\", fontname=\"Helvetica\"];\n" ;
-
775 dotFile <<
" edge [fontname=\"Helvetica\", fontsize=10];\n\n" ;
-
-
-
778 dotFile <<
" // --- Species Nodes ---\n" ;
-
-
780 dotFile <<
" \"" << species.name() <<
"\" [label=\"" << species.name() <<
"\"];\n" ;
+
+
763 dotFile <<
" // --- Reaction Edges ---\n" ;
+
+
+
766 std::string reactionNodeId =
"reaction_" + std::string(
reaction .id());
+
+
+
769 dotFile <<
" \"" << reactionNodeId <<
"\" [shape=point, fillcolor=black, width=0.1, height=0.1, label=\"\"];\n" ;
+
+
+
772 for (
const auto & reactant :
reaction .reactants()) {
+
773 dotFile <<
" \"" << reactant.name() <<
"\" -> \"" << reactionNodeId <<
"\";\n" ;
+
+
+
+
777 for (
const auto & product :
reaction .products()) {
+
778 dotFile <<
" \"" << reactionNodeId <<
"\" -> \"" << product.name() <<
"\" [label=\"" <<
reaction .qValue() <<
" MeV\"];\n" ;
+
+
-
-
-
-
785 dotFile <<
" // --- Reaction Edges ---\n" ;
-
-
-
788 std::string reactionNodeId =
"reaction_" + std::string(
reaction .id());
-
-
-
791 dotFile <<
" \"" << reactionNodeId <<
"\" [shape=point, fillcolor=black, width=0.1, height=0.1, label=\"\"];\n" ;
-
-
-
794 for (
const auto & reactant :
reaction .reactants()) {
-
795 dotFile <<
" \"" << reactant.name() <<
"\" -> \"" << reactionNodeId <<
"\";\n" ;
-
-
-
-
799 for (
const auto & product :
reaction .products()) {
-
800 dotFile <<
" \"" << reactionNodeId <<
"\" -> \"" << product.name() <<
"\" [label=\"" <<
reaction .qValue() <<
" MeV\"];\n" ;
-
-
-
-
-
-
-
807 LOG_TRACE_L1(
m_logger ,
"Successfully exported network to {}" , filename);
-
+
+
+
+
785 LOG_TRACE_L1(
m_logger ,
"Successfully exported network to {}" , filename);
+
-
-
-
-
811 LOG_TRACE_L1(
m_logger ,
"Exporting network graph to CSV file: {}" , filename);
-
-
813 std::ofstream csvFile(filename, std::ios::out | std::ios::trunc);
-
814 if (!csvFile.is_open()) {
-
815 LOG_ERROR(
m_logger ,
"Failed to open file for writing: {}" , filename);
-
-
817 throw std::runtime_error(
"Failed to open file for writing: " + filename);
-
-
819 csvFile <<
"Reaction;Reactants;Products;Q-value;sources;rates\n" ;
-
-
-
-
-
-
825 for (
const auto & reactant :
reaction .reactants()) {
-
826 csvFile << reactant.name();
-
827 if (++count <
reaction .reactants().size()) {
-
-
-
-
-
-
833 for (
const auto & product :
reaction .products()) {
-
834 csvFile << product.name();
-
835 if (++count <
reaction .products().size()) {
-
-
-
-
839 csvFile <<
";" <<
reaction .qValue() <<
";" ;
-
-
-
-
843 for (
const auto & source : sources) {
-
-
845 if (++count < sources.size()) {
-
-
-
-
-
-
-
852 for (
const auto & rates :
reaction ) {
-
-
-
-
-
-
-
-
-
861 LOG_TRACE_L1(
m_logger ,
"Successfully exported network graph to {}" , filename);
-
+
+
+
+
789 LOG_TRACE_L1(
m_logger ,
"Exporting network graph to CSV file: {}" , filename);
+
+
791 std::ofstream csvFile(filename, std::ios::out | std::ios::trunc);
+
792 if (!csvFile.is_open()) {
+
793 LOG_ERROR(
m_logger ,
"Failed to open file for writing: {}" , filename);
+
+
795 throw std::runtime_error(
"Failed to open file for writing: " + filename);
+
+
797 csvFile <<
"Reaction;Reactants;Products;Q-value;sources;rates\n" ;
+
+
+
+
+
+
803 for (
const auto & reactant :
reaction .reactants()) {
+
804 csvFile << reactant.name();
+
805 if (++count <
reaction .reactants().size()) {
+
+
+
+
+
+
811 for (
const auto & product :
reaction .products()) {
+
812 csvFile << product.name();
+
813 if (++count <
reaction .products().size()) {
+
+
+
+
817 csvFile <<
";" <<
reaction .qValue() <<
";" ;
+
+
+
+
821 for (
const auto & source : sources) {
+
+
823 if (++count < sources.size()) {
+
+
+
+
+
+
+
830 for (
const auto & rates :
reaction ) {
+
+
+
+
+
+
+
+
+
839 LOG_TRACE_L1(
m_logger ,
"Successfully exported network graph to {}" , filename);
+
-
-
-
-
865 const std::vector<double> &Y,
-
-
-
-
-
870 std::unordered_map<fourdst::atomic::Species, double> speciesTimescales;
-
-
-
873 double timescale = std::numeric_limits<double>::infinity();
-
-
875 if (std::abs(dydt[i]) > 0.0) {
-
876 timescale = std::abs(Y[i] / dydt[i]);
-
-
878 speciesTimescales.emplace(species, timescale);
-
-
880 return speciesTimescales;
-
+
+
+
+
843 const std::vector<double> &Y,
+
+
+
+
+
848 std::unordered_map<fourdst::atomic::Species, double> speciesTimescales;
+
+
+
851 double timescale = std::numeric_limits<double>::infinity();
+
+
853 if (std::abs(dydt[i]) > 0.0) {
+
854 timescale = std::abs(Y[i] / dydt[i]);
+
+
856 speciesTimescales.emplace(species, timescale);
+
+
858 return speciesTimescales;
+
-
-
-
-
884 const std::vector<double> &Y,
-
-
-
-
-
889 std::unordered_map<fourdst::atomic::Species, double> speciesDestructionTimescales;
-
-
-
892 double netDestructionFlow = 0.0;
-
-
894 if (
reaction .stoichiometry(species) < 0) {
-
-
896 netDestructionFlow += flow;
-
-
-
899 double timescale = std::numeric_limits<double>::infinity();
-
900 if (netDestructionFlow != 0.0) {
-
-
-
903 speciesDestructionTimescales.emplace(species, timescale);
-
-
905 return speciesDestructionTimescales;
-
+
+
+
+
862 const std::vector<double> &Y,
+
+
+
+
+
867 std::unordered_map<fourdst::atomic::Species, double> speciesDestructionTimescales;
+
+
+
870 double netDestructionFlow = 0.0;
+
+
872 if (
reaction .stoichiometry(species) < 0) {
+
+
874 netDestructionFlow += flow;
+
+
+
877 double timescale = std::numeric_limits<double>::infinity();
+
878 if (netDestructionFlow != 0.0) {
+
+
+
881 speciesDestructionTimescales.emplace(species, timescale);
+
+
883 return speciesDestructionTimescales;
+
-
-
-
-
909 fourdst::composition::Composition baseUpdatedComposition = netIn.
composition ;
-
-
-
912 baseUpdatedComposition.registerSpecies(species);
-
913 baseUpdatedComposition.setMassFraction(species, 0.0);
-
-
-
916 baseUpdatedComposition.finalize(
false );
-
917 return baseUpdatedComposition;
-
+
+
+
+
887 fourdst::composition::Composition baseUpdatedComposition = netIn.
composition ;
+
+
+
890 baseUpdatedComposition.registerSpecies(species);
+
891 baseUpdatedComposition.setMassFraction(species, 0.0);
+
+
+
894 baseUpdatedComposition.finalize(
false );
+
895 return baseUpdatedComposition;
+
-
-
-
-
-
+
+
-
-
-
-
925 LOG_TRACE_L1(
m_logger ,
"Recording AD tape for the RHS calculation..." );
-
-
-
-
929 if (numSpecies == 0) {
-
930 LOG_ERROR(
m_logger ,
"Cannot record AD tape: No species in the network." );
-
-
932 throw std::runtime_error(
"Cannot record AD tape: No species in the network." );
-
-
934 const size_t numADInputs = numSpecies + 2;
+
+
+
+
903 LOG_TRACE_L1(
m_logger ,
"Recording AD tape for the RHS calculation..." );
+
+
+
+
907 if (numSpecies == 0) {
+
908 LOG_ERROR(
m_logger ,
"Cannot record AD tape: No species in the network." );
+
+
910 throw std::runtime_error(
"Cannot record AD tape: No species in the network." );
+
+
912 const size_t numADInputs = numSpecies + 2;
+
+
+
+
+
+
+
+
920 const auto uniformMassFraction =
static_cast< CppAD::AD<double>
> (1.0 /
static_cast< double > (numSpecies));
+
921 std::vector<CppAD::AD<double>> adInput(numADInputs, uniformMassFraction);
+
922 adInput[numSpecies] = 1.0;
+
923 adInput[numSpecies + 1] = 1.0;
+
+
+
+
927 CppAD::Independent(adInput);
+
+
929 std::vector<CppAD::AD<double>> adY(numSpecies);
+
930 for (
size_t i = 0; i < numSpecies; ++i) {
+
+
+
933 const CppAD::AD<double> adT9 = adInput[numSpecies];
+
934 const CppAD::AD<double> adRho = adInput[numSpecies + 1];
-
-
-
-
+
+
+
+
-
-
942 const auto uniformMassFraction =
static_cast< CppAD::AD<double>
> (1.0 /
static_cast< double > (numSpecies));
-
943 std::vector<CppAD::AD<double>> adInput(numADInputs, uniformMassFraction);
-
944 adInput[numSpecies] = 1.0;
-
945 adInput[numSpecies + 1] = 1.0;
+
+
+
943 LOG_TRACE_L1(
m_logger ,
"AD tape recorded successfully for the RHS calculation. Number of independent variables: {}." ,
+
+
+
-
-
-
949 CppAD::Independent(adInput);
+
+
+
+
-
951 std::vector<CppAD::AD<double>> adY(numSpecies);
-
952 for (
size_t i = 0; i < numSpecies; ++i) {
-
-
-
955 const CppAD::AD<double> adT9 = adInput[numSpecies];
-
956 const CppAD::AD<double> adRho = adInput[numSpecies + 1];
-
-
-
-
-
+
+
+
+
+
+
+
+
+
+
+
+
+
961 LOG_TRACE_L1(
m_logger ,
"Pre-computing constant components of GraphNetwork state..." );
-
-
-
965 LOG_TRACE_L1(
m_logger ,
"AD tape recorded successfully for the RHS calculation. Number of independent variables: {}." ,
-
-
-
+
+
964 std::unordered_map<fourdst::atomic::Species, size_t> speciesIndexMap;
+
+
+
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
983 LOG_TRACE_L1(
m_logger ,
"Pre-computing constant components of GraphNetwork state..." );
+
+
+
+
+
+
+
+
+
+
+
979 std::unordered_map<size_t, int> reactantCounts;
+
980 for (
const auto & reactant:
reaction .reactants()) {
+
981 size_t reactantIndex = speciesIndexMap.at(reactant);
+
982 reactantCounts[reactantIndex]++;
+
-
-
986 std::unordered_map<fourdst::atomic::Species, size_t> speciesIndexMap;
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
1001 std::unordered_map<size_t, int> reactantCounts;
-
1002 for (
const auto & reactant:
reaction .reactants()) {
-
1003 size_t reactantIndex = speciesIndexMap.at(reactant);
-
1004 reactantCounts[reactantIndex]++;
-
-
-
1007 double symmetryDenominator = 1.0;
-
1008 for (
const auto & [index, count] : reactantCounts) {
-
-
-
-
1012 symmetryDenominator *= std::tgamma(count + 1);
+
985 double symmetryDenominator = 1.0;
+
986 for (
const auto & [index, count] : reactantCounts) {
+
+
+
+
990 symmetryDenominator *= std::tgamma(count + 1);
+
+
+
+
+
+
+
997 std::unordered_map<size_t, int> productCounts;
+
998 for (
const auto & product :
reaction .products()) {
+
999 productCounts[speciesIndexMap.at(product)]++;
+
+
1001 double reverseSymmetryDenominator = 1.0;
+
1002 for (
const auto & [index, count] : productCounts) {
+
+
+
1005 reverseSymmetryDenominator *= std::tgamma(count + 1);
+
+
+
+
+
+
+
-
-
-
-
-
1019 std::unordered_map<size_t, int> productCounts;
-
1020 for (
const auto & product :
reaction .products()) {
-
1021 productCounts[speciesIndexMap.at(product)]++;
-
-
1023 double reverseSymmetryDenominator = 1.0;
-
1024 for (
const auto & [index, count] : productCounts) {
-
-
-
1027 reverseSymmetryDenominator *= std::tgamma(count + 1);
-
-
-
-
-
-
-
-
-
-
-
1038 const auto stoichiometryMap =
reaction .stoichiometry();
-
-
-
-
1042 for (
const auto & [species, coeff] : stoichiometryMap) {
-
-
-
-
-
-
+
+
1016 const auto stoichiometryMap =
reaction .stoichiometry();
+
+
+
+
1020 for (
const auto & [species, coeff] : stoichiometryMap) {
+
+
+
+
+
+
+
+
+
+
+
+
+
+
1032 const CppAD::vector<bool> &vx,
+
1033 CppAD::vector<bool> &vy,
+
1034 const CppAD::vector<double> &tx,
+
1035 CppAD::vector<double> &ty
+
+
+
1038 if ( p != 0) {
return false ; }
+
1039 const double T9 = tx[0];
+
+
+
+
1043 ty[0] = reverseRate;
+
+
1045 if (vx.size() > 0) {
+
+
+
-
-
-
-
1054 const CppAD::vector<bool> &vx,
-
1055 CppAD::vector<bool> &vy,
-
1056 const CppAD::vector<double> &tx,
-
1057 CppAD::vector<double> &ty
-
-
-
1060 if ( p != 0) {
return false ; }
-
1061 const double T9 = tx[0];
-
-
-
-
1065 ty[0] = reverseRate;
-
-
1067 if (vx.size() > 0) {
-
-
-
-
+
+
+
1053 const CppAD::vector<double> &tx,
+
1054 const CppAD::vector<double> &ty,
+
1055 CppAD::vector<double> &px,
+
1056 const CppAD::vector<double> &py
+
+
1058 const double T9 = tx[0];
+
1059 const double reverseRate = ty[0];
+
+
1061 const double derivative =
m_engine .calculateReverseRateTwoBodyDerivative(
m_reaction , T9, reverseRate);
+
+
+
1064 px[0] = py[0] * derivative;
+
+
+
-
-
-
-
-
1075 const CppAD::vector<double> &tx,
-
1076 const CppAD::vector<double> &ty,
-
1077 CppAD::vector<double> &px,
-
1078 const CppAD::vector<double> &py
-
-
1080 const double T9 = tx[0];
-
1081 const double reverseRate = ty[0];
-
-
1083 const double derivative =
m_engine .calculateReverseRateTwoBodyDerivative(
m_reaction , T9, reverseRate);
-
-
-
1086 px[0] = py[0] * derivative;
-
-
-
+
+
+
+
+
1071 const CppAD::vector<std::set<size_t>> &r,
+
1072 CppAD::vector<std::set<size_t>> &s
+
+
+
+
-
-
-
-
-
1093 const CppAD::vector<std::set<size_t>> &r,
-
1094 CppAD::vector<std::set<size_t>> &s
-
-
-
-
+
+
+
+
+
1080 const CppAD::vector<std::set<size_t>> &rt,
+
1081 CppAD::vector<std::set<size_t>> &st
+
+
+
+
-
-
-
-
-
1102 const CppAD::vector<std::set<size_t>> &rt,
-
1103 CppAD::vector<std::set<size_t>> &st
-
-
-
-
-
-
-
bool reverse(size_t q, const CppAD::vector< double > &tx, const CppAD::vector< double > &ty, CppAD::vector< double > &px, const CppAD::vector< double > &py) override
-
const GraphEngine & m_engine
-
bool rev_sparse_jac(size_t q, const CppAD::vector< std::set< size_t > > &rt, CppAD::vector< std::set< size_t > > &st) override
-
const reaction::Reaction & m_reaction
-
bool forward(size_t p, size_t q, const CppAD::vector< bool > &vx, CppAD::vector< bool > &vy, const CppAD::vector< double > &tx, CppAD::vector< double > &ty) override
-
bool for_sparse_jac(size_t q, const CppAD::vector< std::set< size_t > > &r, CppAD::vector< std::set< size_t > > &s) override
-
bool isPrecomputationEnabled() const
-
double calculateReverseRateTwoBody(const reaction::Reaction &reaction, const double T9, const double forwardRate, const double expFactor) const
-
double calculateReverseRate(const reaction::Reaction &reaction, double T9) const
+
+
bool reverse(size_t q, const CppAD::vector< double > &tx, const CppAD::vector< double > &ty, CppAD::vector< double > &px, const CppAD::vector< double > &py) override
+
const GraphEngine & m_engine
+
bool rev_sparse_jac(size_t q, const CppAD::vector< std::set< size_t > > &rt, CppAD::vector< std::set< size_t > > &st) override
+
const reaction::Reaction & m_reaction
+
bool forward(size_t p, size_t q, const CppAD::vector< bool > &vx, CppAD::vector< bool > &vy, const CppAD::vector< double > &tx, CppAD::vector< double > &ty) override
+
bool for_sparse_jac(size_t q, const CppAD::vector< std::set< size_t > > &r, CppAD::vector< std::set< size_t > > &s) override
+
bool isPrecomputationEnabled() const
+
double calculateReverseRateTwoBody(const reaction::Reaction &reaction, const double T9, const double forwardRate, const double expFactor) const
+
double calculateReverseRate(const reaction::Reaction &reaction, double T9) const
const std::vector< fourdst::atomic::Species > & getNetworkSpecies() const override
Gets the list of species in the network.
-
-
BuildDepthType getDepth() const override
-
bool m_usePrecomputation
Flag to enable or disable using precomputed reactions for efficiency. Mathematically,...
-
CppAD::sparse_rc< std::vector< size_t > > m_full_jacobian_sparsity_pattern
Full sparsity pattern for the Jacobian matrix.
-
CppAD::sparse_jac_work m_jac_work
Work object for sparse Jacobian calculations.
+
+
BuildDepthType getDepth() const override
+
bool m_usePrecomputation
Flag to enable or disable using precomputed reactions for efficiency. Mathematically,...
+
CppAD::sparse_rc< std::vector< size_t > > m_full_jacobian_sparsity_pattern
Full sparsity pattern for the Jacobian matrix.
+
CppAD::sparse_jac_work m_jac_work
Work object for sparse Jacobian calculations.
void populateReactionIDMap()
Populates the reaction ID map.
-
std::vector< double > mapNetInToMolarAbundanceVector(const NetIn &netIn) const override
-
void collectAtomicReverseRateAtomicBases()
-
CppAD::ADFun< double > m_rhsADFun
CppAD function for the right-hand side of the ODE.
-
boost::numeric::ublas::compressed_matrix< double > m_jacobianMatrix
Jacobian matrix (species x species).
-
double getJacobianMatrixEntry(const int i, const int j) const override
Gets an entry from the previously generated Jacobian matrix.
-
std::unordered_map< std::string_view, fourdst::atomic::Species > m_networkSpeciesMap
Map from species name to Species object.
-
bool m_useReverseReactions
Flag to enable or disable reverse reactions. If false, only forward reactions are considered.
-
std::unique_ptr< partition::PartitionFunction > m_partitionFunction
Partition function for the network.
+
std::vector< double > mapNetInToMolarAbundanceVector(const NetIn &netIn) const override
+
void collectAtomicReverseRateAtomicBases()
+
CppAD::ADFun< double > m_rhsADFun
CppAD function for the right-hand side of the ODE.
+
boost::numeric::ublas::compressed_matrix< double > m_jacobianMatrix
Jacobian matrix (species x species).
+
double getJacobianMatrixEntry(const int i, const int j) const override
Gets an entry from the previously generated Jacobian matrix.
+
std::unordered_map< std::string_view, fourdst::atomic::Species > m_networkSpeciesMap
Map from species name to Species object.
+
bool m_useReverseReactions
Flag to enable or disable reverse reactions. If false, only forward reactions are considered.
+
std::unique_ptr< partition::PartitionFunction > m_partitionFunction
Partition function for the network.
void setNetworkReactions(const reaction::LogicalReactionSet &reactions) override
-
void setUseReverseReactions(bool useReverse)
+
void setUseReverseReactions(bool useReverse)
void populateSpeciesToIndexMap()
Populates the species-to-index map.
-
-
screening::ScreeningType m_screeningType
Screening type for the reaction network. Default to no screening.
-
fourdst::composition::Composition update(const NetIn &netIn) override
Update the internal state of the engine.
-
std::vector< PrecomputedReaction > m_precomputedReactions
Precomputed reactions for efficiency.
-
std::unordered_map< std::string_view, reaction::Reaction * > m_reactionIDMap
Map from reaction ID to REACLIBReaction. //PERF: This makes copies of REACLIBReaction and could be a ...
-
std::expected< std::unordered_map< fourdst::atomic::Species, double >, expectations::StaleEngineError > getSpeciesTimescales(const std::vector< double > &Y, double T9, double rho) const override
Computes timescales for all species in the network.
-
screening::ScreeningType getScreeningModel() const override
Get the current electron screening model.
-
int getStoichiometryMatrixEntry(const int speciesIndex, const int reactionIndex) const override
Gets an entry from the stoichiometry matrix.
-
void setPrecomputation(bool precompute)
-
-
void setScreeningModel(screening::ScreeningType) override
Set the electron screening model.
-
std::vector< std::unique_ptr< AtomicReverseRate > > m_atomicReverseRates
-
void exportToCSV(const std::string &filename) const
Exports the network to a CSV file for analysis.
-
static std::unordered_map< fourdst::atomic::Species, int > getNetReactionStoichiometry(const reaction::Reaction &reaction)
Gets the net stoichiometry for a given reaction.
+
+
screening::ScreeningType m_screeningType
Screening type for the reaction network. Default to no screening.
+
fourdst::composition::Composition update(const NetIn &netIn) override
Update the internal state of the engine.
+
std::vector< PrecomputedReaction > m_precomputedReactions
Precomputed reactions for efficiency.
+
std::unordered_map< std::string_view, reaction::Reaction * > m_reactionIDMap
Map from reaction ID to REACLIBReaction. //PERF: This makes copies of REACLIBReaction and could be a ...
+
std::expected< std::unordered_map< fourdst::atomic::Species, double >, expectations::StaleEngineError > getSpeciesTimescales(const std::vector< double > &Y, double T9, double rho) const override
Computes timescales for all species in the network.
+
screening::ScreeningType getScreeningModel() const override
Get the current electron screening model.
+
int getStoichiometryMatrixEntry(const int speciesIndex, const int reactionIndex) const override
Gets an entry from the stoichiometry matrix.
+
void setPrecomputation(bool precompute)
+
+
void setScreeningModel(screening::ScreeningType) override
Set the electron screening model.
+
std::vector< std::unique_ptr< AtomicReverseRate > > m_atomicReverseRates
+
void exportToCSV(const std::string &filename) const
Exports the network to a CSV file for analysis.
+
static std::unordered_map< fourdst::atomic::Species, int > getNetReactionStoichiometry(const reaction::Reaction &reaction)
Gets the net stoichiometry for a given reaction.
void reserveJacobianMatrix() const
Reserves space for the Jacobian matrix.
-
int getSpeciesIndex(const fourdst::atomic::Species &species) const override
-
double calculateMolarReactionFlow(const reaction::Reaction &reaction, const std::vector< double > &Y, const double T9, const double rho) const override
Calculates the molar reaction flow for a given reaction.
-
-
std::vector< fourdst::atomic::Species > m_networkSpecies
Vector of unique species in the network.
-
void recordADTape()
Records the AD tape for the right-hand side of the ODE.
-
StepDerivatives< double > calculateAllDerivativesUsingPrecomputation(const std::vector< double > &Y_in, const std::vector< double > &bare_rates, const std::vector< double > &bare_reverse_rates, double T9, double rho) const
+
int getSpeciesIndex(const fourdst::atomic::Species &species) const override
+
double calculateMolarReactionFlow(const reaction::Reaction &reaction, const std::vector< double > &Y, const double T9, const double rho) const override
Calculates the molar reaction flow for a given reaction.
+
+
std::vector< fourdst::atomic::Species > m_networkSpecies
Vector of unique species in the network.
+
void recordADTape()
Records the AD tape for the right-hand side of the ODE.
+
StepDerivatives< double > calculateAllDerivativesUsingPrecomputation(const std::vector< double > &Y_in, const std::vector< double > &bare_rates, const std::vector< double > &bare_reverse_rates, double T9, double rho) const
bool involvesSpecies(const fourdst::atomic::Species &species) const
Checks if a given species is involved in the network.
std::expected< StepDerivatives< double >, expectations::StaleEngineError > calculateRHSAndEnergy(const std::vector< double > &Y, const double T9, const double rho) const override
Calculates the right-hand side (dY/dt) and energy generation rate.
-
reaction::LogicalReactionSet m_reactions
Set of REACLIB reactions in the network.
+
reaction::LogicalReactionSet m_reactions
Set of REACLIB reactions in the network.
void syncInternalMaps()
Synchronizes the internal maps.
bool validateConservation() const
Validates mass and charge conservation across all reactions.
-
void generateJacobianMatrix(const std::vector< double > &Y_dynamic, const double T9, const double rho) const override
Generates the Jacobian matrix for the current state.
-
boost::numeric::ublas::compressed_matrix< int > m_stoichiometryMatrix
Stoichiometry matrix (species x reactions).
+
void generateJacobianMatrix(const std::vector< double > &Y_dynamic, const double T9, const double rho) const override
Generates the Jacobian matrix for the current state.
+
boost::numeric::ublas::compressed_matrix< int > m_stoichiometryMatrix
Stoichiometry matrix (species x reactions).
const reaction::LogicalReactionSet & getNetworkReactions() const override
Gets the set of logical reactions in the network.
-
std::unordered_map< fourdst::atomic::Species, size_t > m_speciesToIndexMap
Map from species to their index in the stoichiometry matrix.
-
void rebuild(const fourdst::composition::Composition &comp, const BuildDepthType depth) override
-
void exportToDot(const std::string &filename) const
Exports the network to a DOT file for visualization.
-
const partition::PartitionFunction & getPartitionFunction() const
-
bool isUsingReverseReactions() const
-
PrimingReport primeEngine(const NetIn &netIn) override
-
void generateStoichiometryMatrix() override
Generates the stoichiometry matrix for the network.
+
std::unordered_map< fourdst::atomic::Species, size_t > m_speciesToIndexMap
Map from species to their index in the stoichiometry matrix.
+
void rebuild(const fourdst::composition::Composition &comp, const BuildDepthType depth) override
+
void exportToDot(const std::string &filename) const
Exports the network to a DOT file for visualization.
+
const partition::PartitionFunction & getPartitionFunction() const
+
bool isUsingReverseReactions() const
+
PrimingReport primeEngine(const NetIn &netIn) override
+
void generateStoichiometryMatrix() override
Generates the stoichiometry matrix for the network.
void collectNetworkSpecies()
Collects the unique species in the network.
-
void validateComposition(const fourdst::composition::Composition &composition, double culling, double T9)
Validates the composition against the current reaction set.
-
std::expected< std::unordered_map< fourdst::atomic::Species, double >, expectations::StaleEngineError > getSpeciesDestructionTimescales(const std::vector< double > &Y, double T9, double rho) const override
-
bool isStale(const NetIn &netIn) override
-
std::unique_ptr< screening::ScreeningModel > m_screeningModel
-
double calculateReverseRateTwoBodyDerivative(const reaction::Reaction &reaction, const double T9, const double reverseRate) const
-
StepDerivatives< T > calculateAllDerivatives(const std::vector< T > &Y_in, T T9, T rho) const
Calculates all derivatives (dY/dt) and the energy generation rate.
+
std::expected< std::unordered_map< fourdst::atomic::Species, double >, expectations::StaleEngineError > getSpeciesDestructionTimescales(const std::vector< double > &Y, double T9, double rho) const override
+
bool isStale(const NetIn &netIn) override
+
std::unique_ptr< screening::ScreeningModel > m_screeningModel
+
double calculateReverseRateTwoBodyDerivative(const reaction::Reaction &reaction, const double T9, const double reverseRate) const
+
StepDerivatives< T > calculateAllDerivatives(const std::vector< T > &Y_in, T T9, T rho) const
Calculates all derivatives (dY/dt) and the energy generation rate.
GraphEngine(const fourdst::composition::Composition &composition, const BuildDepthType=NetworkBuildDepth::Full)
Constructs a GraphEngine from a composition.
Abstract interface for evaluating nuclear partition functions.
Represents a single nuclear reaction from a specific data source.
@@ -1397,28 +1372,27 @@ $(function(){initNavTree('engine__graph_8cpp_source.html',''); initResizable(tru
std::unique_ptr< ScreeningModel > selectScreeningModel(ScreeningType type)
A factory function to select and create a screening model.
ScreeningType
Enumerates the available plasma screening models.
-
CppAD::AD< double > ADDouble
Alias for CppAD AD type for double precision.
+
CppAD::AD< double > ADDouble
Alias for CppAD AD type for double precision.
std::variant< NetworkBuildDepth, int > BuildDepthType
Variant specifying either a predefined NetworkBuildDepth or a custom integer depth.
std::vector< std::pair< size_t, size_t > > SparsityPattern
PrimingReport primeNetwork(const NetIn &, DynamicEngine &engine)
Primes absent species in the network to their equilibrium abundances.
-
static constexpr double MIN_JACOBIAN_THRESHOLD
Minimum value for Jacobian matrix entries.
+
static constexpr double MIN_JACOBIAN_THRESHOLD
Minimum value for Jacobian matrix entries.
reaction::LogicalReactionSet build_reaclib_nuclear_network(const fourdst::composition::Composition &composition, BuildDepthType maxLayers=NetworkBuildDepth::Full, bool reverse=false)
Builds a nuclear reaction network from the Reaclib library based on an initial composition.
-
Defines classes for representing and managing nuclear reactions.
-
-
std::vector< int > reactant_powers
-
std::vector< int > product_powers
Powers of each unique product in the reverse reaction.
-
std::vector< size_t > affected_species_indices
-
std::vector< size_t > unique_reactant_indices
-
double reverse_symmetry_factor
Symmetry factor for reverse reactions.
-
std::vector< int > stoichiometric_coefficients
-
-
std::vector< size_t > unique_product_indices
Unique product indices for reverse reactions.
-
+
+
std::vector< int > reactant_powers
+
std::vector< int > product_powers
Powers of each unique product in the reverse reaction.
+
std::vector< size_t > affected_species_indices
+
std::vector< size_t > unique_reactant_indices
+
double reverse_symmetry_factor
Symmetry factor for reverse reactions.
+
std::vector< int > stoichiometric_coefficients
+
+
std::vector< size_t > unique_product_indices
Unique product indices for reverse reactions.
+
double density
Density in g/cm^3.
fourdst::composition::Composition composition
Composition of the network.
diff --git a/docs/html/engine__graph_8h.html b/docs/html/engine__graph_8h.html
index bd754ee6..156efd9d 100644
--- a/docs/html/engine__graph_8h.html
+++ b/docs/html/engine__graph_8h.html
@@ -157,8 +157,6 @@ Typedefs
-static bool gridfire::s_debug = false
-
static constexpr double gridfire::MIN_DENSITY_THRESHOLD = 1e-18
Minimum density threshold below which reactions are ignored.
diff --git a/docs/html/engine__graph_8h.js b/docs/html/engine__graph_8h.js
index b5403d0c..652fe276 100644
--- a/docs/html/engine__graph_8h.js
+++ b/docs/html/engine__graph_8h.js
@@ -7,6 +7,5 @@ var engine__graph_8h =
[ "gridfire::ADDouble", "namespacegridfire.html#a1121d0b2d005195333412559fa29d3cc", null ],
[ "gridfire::MIN_ABUNDANCE_THRESHOLD", "namespacegridfire.html#a96c062f94713921e5d7568ecedcdcb06", null ],
[ "gridfire::MIN_DENSITY_THRESHOLD", "namespacegridfire.html#ada3c137c014ecd8d06200fea2d1a9f50", null ],
- [ "gridfire::MIN_JACOBIAN_THRESHOLD", "namespacegridfire.html#ae01b1738df1921db565bcbd68dd6cf64", null ],
- [ "gridfire::s_debug", "namespacegridfire.html#afd6f117eb2da3bab3873edc09d0926cf", null ]
+ [ "gridfire::MIN_JACOBIAN_THRESHOLD", "namespacegridfire.html#ae01b1738df1921db565bcbd68dd6cf64", null ]
];
\ No newline at end of file
diff --git a/docs/html/engine__graph_8h_source.html b/docs/html/engine__graph_8h_source.html
index 967f320f..2d412b57 100644
--- a/docs/html/engine__graph_8h_source.html
+++ b/docs/html/engine__graph_8h_source.html
@@ -140,629 +140,609 @@ $(function(){initNavTree('engine__graph_8h_source.html',''); initResizable(true)
-
-
-
- 47 using fourdst::config::Config;
- 48 using fourdst::logging::LogManager;
- 49 using fourdst::constant::Constants;
-
-
-
-
-
-
-
-
-
-
-
-
-
114 const fourdst::composition::Composition &composition,
-
-
-
-
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119 const fourdst::composition::Composition &composition,
-
-
-
-
-
-
-
-
148 const std::vector<double>& Y,
-
-
-
-
-
-
167 const std::vector<double>& Y_dynamic,
-
-
-
-
-
-
173 const std::vector<double> &Y_dynamic,
-
-
-
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-
-
-
-
-
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201 const std::vector<double>&Y,
-
-
-
-
-
210 [[nodiscard]]
const std::vector<fourdst::atomic::Species>&
getNetworkSpecies ()
const override ;
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
258 const int speciesIndex,
-
259 const int reactionIndex
-
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274 const std::vector<double>& Y,
-
-
-
-
-
-
280 const std::vector<double>& Y,
-
-
-
-
-
285 fourdst::composition::Composition
update (
const NetIn &netIn)
override ;
-
-
-
-
-
296 const fourdst::atomic::Species& species
-
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-
-
316 const std::string& filename
-
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336 const std::string& filename
-
-
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-
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357 const double forwardRate,
-
358 const double expFactor
-
-
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364 const double reverseRate
-
-
-
-
-
-
-
-
372 const fourdst::atomic::Species& species
-
-
-
-
-
-
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-
-
+
+
+
46 using fourdst::config::Config;
+
47 using fourdst::logging::LogManager;
+
48 using fourdst::constant::Constants;
+
+
+
+
+
+
+
+
+
+
+
+
+
113 const fourdst::composition::Composition &composition,
+
+
+
+
+
118 const fourdst::composition::Composition &composition,
+
+
+
+
+
+
+
+
147 const std::vector<double>& Y,
+
+
+
+
+
+
166 const std::vector<double>& Y_dynamic,
+
+
+
+
+
+
172 const std::vector<double> &Y_dynamic,
+
+
+
+
+
+
+
+
+
+
200 const std::vector<double>&Y,
+
+
+
+
+
209 [[nodiscard]]
const std::vector<fourdst::atomic::Species>&
getNetworkSpecies ()
const override ;
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
257 const int speciesIndex,
+
258 const int reactionIndex
+
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+
273 const std::vector<double>& Y,
+
+
+
+
+
+
279 const std::vector<double>& Y,
+
+
+
+
+
284 fourdst::composition::Composition
update (
const NetIn &netIn)
override ;
+
+
+
+
+
295 const fourdst::atomic::Species& species
+
+
+
+
315 const std::string& filename
+
+
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335 const std::string& filename
+
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356 const double forwardRate,
+
357 const double expFactor
+
+
+
+
+
+
363 const double reverseRate
+
+
+
+
+
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371 const fourdst::atomic::Species& species
+
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401 const double u = Constants::getInstance().get(
"u" ).value;
-
402 const double Na = Constants::getInstance().get(
"N_a" ).value;
-
403 const double c = Constants::getInstance().get(
"c" ).value;
-
404 const double kB = Constants::getInstance().get(
"kB" ).value;
-
+
+
+
+
400 const double u = Constants::getInstance().get(
"u" ).value;
+
401 const double Na = Constants::getInstance().get(
"N_a" ).value;
+
402 const double c = Constants::getInstance().get(
"c" ).value;
+
403 const double kB = Constants::getInstance().get(
"kB" ).value;
+
-
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413 atomic_base<double>(
"AtomicReverseRate" ),
-
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+
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+
412 atomic_base<double>(
"AtomicReverseRate" ),
+
+
-
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420 const CppAD::vector<bool>& vx,
-
421 CppAD::vector<bool>& vy,
-
422 const CppAD::vector<double>& tx,
-
423 CppAD::vector<double>& ty
-
-
-
-
427 const CppAD::vector<double>& tx,
-
428 const CppAD::vector<double>& ty,
-
429 CppAD::vector<double>& px,
-
430 const CppAD::vector<double>& py
-
-
-
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434 const CppAD::vector<std::set<size_t>>&r,
-
435 CppAD::vector<std::set<size_t>>& s
-
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439 const CppAD::vector<std::set<size_t>>&rt,
-
440 CppAD::vector<std::set<size_t>>& st
-
-
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-
+
+
+
+
+
419 const CppAD::vector<bool>& vx,
+
420 CppAD::vector<bool>& vy,
+
421 const CppAD::vector<double>& tx,
+
422 CppAD::vector<double>& ty
+
+
+
+
426 const CppAD::vector<double>& tx,
+
427 const CppAD::vector<double>& ty,
+
428 CppAD::vector<double>& px,
+
429 const CppAD::vector<double>& py
+
+
+
+
433 const CppAD::vector<std::set<size_t>>&r,
+
434 CppAD::vector<std::set<size_t>>& s
+
+
+
+
438 const CppAD::vector<std::set<size_t>>&rt,
+
439 CppAD::vector<std::set<size_t>>& st
+
+
+
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+
+
-
-
-
449 quill::Logger*
m_logger = LogManager::getInstance().getLogger(
"log" );
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563 const fourdst::composition::Composition &composition,
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571 const std::vector<double> &Y_in,
-
572 const std::vector<double>& bare_rates,
-
573 const std::vector<double> &bare_reverse_rates,
-
574 double T9,
double rho
-
-
-
590 template <IsArithmeticOrAD T>
-
-
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593 const std::vector<T> &Y,
-
-
-
-
-
598 template <IsArithmeticOrAD T>
-
-
-
-
602 std::vector<T> screeningFactors,
-
-
604 size_t reactionIndex,
-
+
+
+
448 quill::Logger*
m_logger = LogManager::getInstance().getLogger(
"log" );
+
+
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552 const std::vector<double> &Y_in,
+
553 const std::vector<double>& bare_rates,
+
554 const std::vector<double> &bare_reverse_rates,
+
555 double T9,
double rho
+
+
+
571 template <IsArithmeticOrAD T>
+
+
+
574 const std::vector<T> &Y,
+
+
+
+
+
579 template <IsArithmeticOrAD T>
+
+
+
+
583 std::vector<T> screeningFactors,
+
+
585 size_t reactionIndex,
+
+
+
+
601 template <IsArithmeticOrAD T>
+
+
603 const std::vector<T> &Y_in,
+
+
-
620 template <IsArithmeticOrAD T>
-
-
622 const std::vector<T> &Y_in,
-
-
-
-
-
-
640 const std::vector<double>& Y_in,
-
-
-
-
-
-
658 const std::vector<ADDouble>& Y_in,
-
-
-
-
+
+
621 const std::vector<double>& Y_in,
+
+
+
+
+
+
639 const std::vector<ADDouble>& Y_in,
+
+
+
+
-
-
-
-
666 template <IsArithmeticOrAD T>
-
-
-
-
-
670 std::vector<T> screeningFactors,
-
-
672 size_t reactionIndex,
-
-
-
-
676 return static_cast< T
> (0.0);
-
-
-
-
680 if constexpr (!std::is_same_v<T, ADDouble>) {
-
-
682 std::cout <<
"Calculating reverse molar flow for reaction: " <<
reaction .peName() << std::endl;
-
683 std::cout <<
"\tT9: " << T9 <<
", rho: " << rho << std::endl;
-
-
-
686 T reverseMolarFlow =
static_cast< T
> (0.0);
-
-
-
689 T reverseRateConstant =
static_cast< T
> (0.0);
-
690 if constexpr (std::is_same_v<T, ADDouble>) {
-
-
692 if (atomic_func_ptr !=
nullptr ) {
-
-
-
695 std::vector<T> ax = { T9 };
-
-
697 std::vector<T> ay(1);
-
698 (*atomic_func_ptr)(ax, ay);
-
699 reverseRateConstant =
static_cast< T
> (ay[0]);
-
-
701 return reverseMolarFlow;
-
-
-
-
-
706 std::cout <<
"\tUsing double overload\n" ;
-
-
-
-
-
-
712 std::unordered_map<fourdst::atomic::Species, int> productCounts;
-
713 for (
const auto & product :
reaction .products()) {
-
714 productCounts[product]++;
-
-
-
-
718 T reverseSymmetryFactor =
static_cast< T
> (1.0);
-
719 for (
const auto &count: productCounts | std::views::values) {
-
720 reverseSymmetryFactor /=
static_cast< T
> (std::tgamma(
static_cast< double > (count + 1)));
-
-
-
-
724 T productAbundanceTerm =
static_cast< T
> (1.0);
-
725 for (
const auto & [species, count] : productCounts) {
-
-
727 productAbundanceTerm *= CppAD::pow(Y[speciesIndex], count);
-
-
-
-
731 const size_t num_products =
reaction .products().size();
-
732 const T rho_power = CppAD::pow(rho,
static_cast< T
> (num_products > 1 ? num_products - 1 : 0));
+
+
+
+
647 template <IsArithmeticOrAD T>
+
+
+
+
+
651 std::vector<T> screeningFactors,
+
+
653 size_t reactionIndex,
+
+
+
+
657 return static_cast< T
> (0.0);
+
+
659 T reverseMolarFlow =
static_cast< T
> (0.0);
+
+
+
662 T reverseRateConstant =
static_cast< T
> (0.0);
+
663 if constexpr (std::is_same_v<T, ADDouble>) {
+
+
665 if (atomic_func_ptr !=
nullptr ) {
+
+
+
668 std::vector<T> ax = { T9 };
+
+
670 std::vector<T> ay(1);
+
671 (*atomic_func_ptr)(ax, ay);
+
672 reverseRateConstant =
static_cast< T
> (ay[0]);
+
+
674 return reverseMolarFlow;
+
+
+
+
+
+
+
+
682 std::unordered_map<fourdst::atomic::Species, int> productCounts;
+
683 for (
const auto & product :
reaction .products()) {
+
684 productCounts[product]++;
+
+
+
+
688 T reverseSymmetryFactor =
static_cast< T
> (1.0);
+
689 for (
const auto &count: productCounts | std::views::values) {
+
690 reverseSymmetryFactor /=
static_cast< T
> (std::tgamma(
static_cast< double > (count + 1)));
+
+
+
+
694 T productAbundanceTerm =
static_cast< T
> (1.0);
+
695 for (
const auto & [species, count] : productCounts) {
+
+
697 productAbundanceTerm *= CppAD::pow(Y[speciesIndex], count);
+
+
+
+
701 const size_t num_products =
reaction .products().size();
+
702 const T rho_power = CppAD::pow(rho,
static_cast< T
> (num_products > 1 ? num_products - 1 : 0));
+
+
+
705 reverseMolarFlow = screeningFactors[reactionIndex] *
+
706 reverseRateConstant *
+
707 productAbundanceTerm *
+
708 reverseSymmetryFactor *
+
+
+
711 return reverseMolarFlow;
+
+
+
+
714 template <IsArithmeticOrAD T>
+
+
+
716 const std::vector<T> &Y_in, T T9, T rho)
const {
+
717 std::vector<T> screeningFactors =
m_screeningModel ->calculateScreeningFactors(
+
+
+
+
+
+
+
+
+
+
+
+
+
+
731 const T zero =
static_cast< T
> (0.0);
+
732 const T one =
static_cast< T
> (1.0);
-
-
735 reverseMolarFlow = screeningFactors[reactionIndex] *
-
736 reverseRateConstant *
-
737 productAbundanceTerm *
-
738 reverseSymmetryFactor *
-
-
-
741 return reverseMolarFlow;
-
-
-
-
744 template <IsArithmeticOrAD T>
-
-
-
746 const std::vector<T> &Y_in, T T9, T rho)
const {
-
747 std::vector<T> screeningFactors =
m_screeningModel ->calculateScreeningFactors(
-
-
-
-
-
-
-
-
-
-
-
-
-
-
761 const T zero =
static_cast< T
> (0.0);
-
762 const T one =
static_cast< T
> (1.0);
-
-
-
-
-
-
-
-
-
771 T threshold_flag = CppAD::CondExpLt(rho, rho_threshold, zero, one);
-
-
773 std::vector<T> Y = Y_in;
-
-
-
-
-
-
-
780 Y[i] = CppAD::CondExpLt(Y[i], zero, zero, Y[i]);
-
-
-
-
-
-
-
-
788 for (
size_t reactionIndex = 0; reactionIndex <
m_reactions .size(); ++reactionIndex) {
-
+
+
+
+
+
+
+
+
741 T threshold_flag = CppAD::CondExpLt(rho, rho_threshold, zero, one);
+
+
743 std::vector<T> Y = Y_in;
+
+
+
+
+
+
+
750 Y[i] = CppAD::CondExpLt(Y[i], zero, zero, Y[i]);
+
+
+
+
+
+
+
+
758 for (
size_t reactionIndex = 0; reactionIndex <
m_reactions .size(); ++reactionIndex) {
+
+
+
+
762 const T forwardMolarReactionFlow = screeningFactors[reactionIndex] *
+
+
+
+
+
+
+
+
+
+
+
+
+
775 const T molarReactionFlow = forwardMolarReactionFlow - reverseMolarFlow;
+
+
+
778 for (
size_t speciesIndex = 0; speciesIndex <
m_networkSpecies .size(); ++speciesIndex) {
+
+
780 result.
dydt [speciesIndex] += threshold_flag * nu_ij * molarReactionFlow;
+
+
+
+
784 T massProductionRate =
static_cast< T
> (0.0);
+
+
786 massProductionRate += result.
dydt [index] * species.mass() * u;
+
+
+
-
-
792 const T forwardMolarReactionFlow = screeningFactors[reactionIndex] *
-
+
+
+
+
-
-
-
-
-
-
-
-
-
-
-
805 const T molarReactionFlow = forwardMolarReactionFlow - reverseMolarFlow;
+
795 template <IsArithmeticOrAD T>
+
+
+
+
798 const std::vector<T> &Y,
+
+
+
+
+
+
+
805 const T zero =
static_cast< T
> (0.0);
-
-
808 for (
size_t speciesIndex = 0; speciesIndex <
m_networkSpecies .size(); ++speciesIndex) {
-
-
810 result.
dydt [speciesIndex] += threshold_flag * nu_ij * molarReactionFlow;
-
-
-
-
814 T massProductionRate =
static_cast< T
> (0.0);
-
-
816 massProductionRate += result.
dydt [index] * species.mass() * u;
-
-
-
+
+
808 const T k_reaction =
reaction .calculate_rate(T9);
+
+
+
811 std::unordered_map<std::string, int> reactant_counts;
+
812 reactant_counts.reserve(
reaction .reactants().size());
+
813 for (
const auto & reactant :
reaction .reactants()) {
+
814 reactant_counts[std::string(reactant.name())]++;
+
+
816 const int totalReactants =
static_cast< int > (
reaction .reactants().size());
+
+
+
819 auto molar_concentration_product =
static_cast< T
> (1.0);
-
-
+
+
822 for (
const auto & [species_name, count] : reactant_counts) {
+
+
+
+
826 const size_t species_index = species_it->second;
+
827 const T Yi = Y[species_index];
+
+
+
830 molar_concentration_product *= CppAD::pow(Yi,
static_cast< T
> (count));
+
+
+
+
834 molar_concentration_product /=
static_cast< T
> (std::tgamma(
static_cast< double > (count + 1)));
+
+
+
+
+
+
+
+
842 const T densityTerm = CppAD::pow(rho, totalReactants > 1 ?
static_cast< T
> (totalReactants - 1) : zero);
+
843 return molar_concentration_product * k_reaction * densityTerm;
+
-
-
-
825 template <IsArithmeticOrAD T>
-
-
-
-
828 const std::vector<T> &Y,
-
-
-
-
-
-
-
835 const T zero =
static_cast< T
> (0.0);
-
-
-
838 const T k_reaction =
reaction .calculate_rate(T9);
-
-
-
841 std::unordered_map<std::string, int> reactant_counts;
-
842 reactant_counts.reserve(
reaction .reactants().size());
-
843 for (
const auto & reactant :
reaction .reactants()) {
-
844 reactant_counts[std::string(reactant.name())]++;
-
-
846 const int totalReactants =
static_cast< int > (
reaction .reactants().size());
-
-
-
849 auto molar_concentration_product =
static_cast< T
> (1.0);
-
-
-
852 for (
const auto & [species_name, count] : reactant_counts) {
-
-
-
-
856 const size_t species_index = species_it->second;
-
857 const T Yi = Y[species_index];
-
-
-
860 molar_concentration_product *= CppAD::pow(Yi,
static_cast< T
> (count));
-
-
-
-
864 molar_concentration_product /=
static_cast< T
> (std::tgamma(
static_cast< double > (count + 1)));
-
-
-
-
-
-
-
-
872 const T densityTerm = CppAD::pow(rho, totalReactants > 1 ?
static_cast< T
> (totalReactants - 1) : zero);
-
873 return molar_concentration_product * k_reaction * densityTerm;
-
-
-
-
+
+
Abstract class for engines supporting Jacobian and stoichiometry operations.
-
AtomicReverseRate(const reaction::Reaction &reaction, const GraphEngine &engine)
-
bool reverse(size_t q, const CppAD::vector< double > &tx, const CppAD::vector< double > &ty, CppAD::vector< double > &px, const CppAD::vector< double > &py) override
-
const GraphEngine & m_engine
-
bool rev_sparse_jac(size_t q, const CppAD::vector< std::set< size_t > > &rt, CppAD::vector< std::set< size_t > > &st) override
-
const reaction::Reaction & m_reaction
-
bool forward(size_t p, size_t q, const CppAD::vector< bool > &vx, CppAD::vector< bool > &vy, const CppAD::vector< double > &tx, CppAD::vector< double > &ty) override
-
bool for_sparse_jac(size_t q, const CppAD::vector< std::set< size_t > > &r, CppAD::vector< std::set< size_t > > &s) override
-
bool isPrecomputationEnabled() const
-
double calculateReverseRateTwoBody(const reaction::Reaction &reaction, const double T9, const double forwardRate, const double expFactor) const
-
double calculateReverseRate(const reaction::Reaction &reaction, double T9) const
+
AtomicReverseRate(const reaction::Reaction &reaction, const GraphEngine &engine)
+
bool reverse(size_t q, const CppAD::vector< double > &tx, const CppAD::vector< double > &ty, CppAD::vector< double > &px, const CppAD::vector< double > &py) override
+
const GraphEngine & m_engine
+
bool rev_sparse_jac(size_t q, const CppAD::vector< std::set< size_t > > &rt, CppAD::vector< std::set< size_t > > &st) override
+
const reaction::Reaction & m_reaction
+
bool forward(size_t p, size_t q, const CppAD::vector< bool > &vx, CppAD::vector< bool > &vy, const CppAD::vector< double > &tx, CppAD::vector< double > &ty) override
+
bool for_sparse_jac(size_t q, const CppAD::vector< std::set< size_t > > &r, CppAD::vector< std::set< size_t > > &s) override
+
bool isPrecomputationEnabled() const
+
double calculateReverseRateTwoBody(const reaction::Reaction &reaction, const double T9, const double forwardRate, const double expFactor) const
+
double calculateReverseRate(const reaction::Reaction &reaction, double T9) const
const std::vector< fourdst::atomic::Species > & getNetworkSpecies() const override
Gets the list of species in the network.
-
-
BuildDepthType getDepth() const override
-
T calculateReverseMolarReactionFlow(T T9, T rho, std::vector< T > screeningFactors, std::vector< T > Y, size_t reactionIndex, const reaction::LogicalReaction &reaction) const
-
bool m_usePrecomputation
Flag to enable or disable using precomputed reactions for efficiency. Mathematically,...
-
CppAD::sparse_rc< std::vector< size_t > > m_full_jacobian_sparsity_pattern
Full sparsity pattern for the Jacobian matrix.
-
CppAD::sparse_jac_work m_jac_work
Work object for sparse Jacobian calculations.
+
+
BuildDepthType getDepth() const override
+
T calculateReverseMolarReactionFlow(T T9, T rho, std::vector< T > screeningFactors, std::vector< T > Y, size_t reactionIndex, const reaction::LogicalReaction &reaction) const
+
bool m_usePrecomputation
Flag to enable or disable using precomputed reactions for efficiency. Mathematically,...
+
CppAD::sparse_rc< std::vector< size_t > > m_full_jacobian_sparsity_pattern
Full sparsity pattern for the Jacobian matrix.
+
CppAD::sparse_jac_work m_jac_work
Work object for sparse Jacobian calculations.
void populateReactionIDMap()
Populates the reaction ID map.
-
std::vector< double > mapNetInToMolarAbundanceVector(const NetIn &netIn) const override
-
void collectAtomicReverseRateAtomicBases()
-
CppAD::ADFun< double > m_rhsADFun
CppAD function for the right-hand side of the ODE.
-
boost::numeric::ublas::compressed_matrix< double > m_jacobianMatrix
Jacobian matrix (species x species).
-
double getJacobianMatrixEntry(const int i, const int j) const override
Gets an entry from the previously generated Jacobian matrix.
-
std::unordered_map< std::string_view, fourdst::atomic::Species > m_networkSpeciesMap
Map from species name to Species object.
-
bool m_useReverseReactions
Flag to enable or disable reverse reactions. If false, only forward reactions are considered.
-
std::unique_ptr< partition::PartitionFunction > m_partitionFunction
Partition function for the network.
+
std::vector< double > mapNetInToMolarAbundanceVector(const NetIn &netIn) const override
+
void collectAtomicReverseRateAtomicBases()
+
CppAD::ADFun< double > m_rhsADFun
CppAD function for the right-hand side of the ODE.
+
boost::numeric::ublas::compressed_matrix< double > m_jacobianMatrix
Jacobian matrix (species x species).
+
double getJacobianMatrixEntry(const int i, const int j) const override
Gets an entry from the previously generated Jacobian matrix.
+
std::unordered_map< std::string_view, fourdst::atomic::Species > m_networkSpeciesMap
Map from species name to Species object.
+
bool m_useReverseReactions
Flag to enable or disable reverse reactions. If false, only forward reactions are considered.
+
std::unique_ptr< partition::PartitionFunction > m_partitionFunction
Partition function for the network.
void setNetworkReactions(const reaction::LogicalReactionSet &reactions) override
-
-
void setUseReverseReactions(bool useReverse)
+
+
void setUseReverseReactions(bool useReverse)
void populateSpeciesToIndexMap()
Populates the species-to-index map.
-
-
screening::ScreeningType m_screeningType
Screening type for the reaction network. Default to no screening.
-
fourdst::composition::Composition update(const NetIn &netIn) override
Update the internal state of the engine.
-
std::vector< PrecomputedReaction > m_precomputedReactions
Precomputed reactions for efficiency.
-
std::unordered_map< std::string_view, reaction::Reaction * > m_reactionIDMap
Map from reaction ID to REACLIBReaction. //PERF: This makes copies of REACLIBReaction and could be a ...
-
std::expected< std::unordered_map< fourdst::atomic::Species, double >, expectations::StaleEngineError > getSpeciesTimescales(const std::vector< double > &Y, double T9, double rho) const override
Computes timescales for all species in the network.
-
screening::ScreeningType getScreeningModel() const override
Get the current electron screening model.
-
int getStoichiometryMatrixEntry(const int speciesIndex, const int reactionIndex) const override
Gets an entry from the stoichiometry matrix.
-
void setPrecomputation(bool precompute)
-
-
void setScreeningModel(screening::ScreeningType) override
Set the electron screening model.
-
std::vector< std::unique_ptr< AtomicReverseRate > > m_atomicReverseRates
-
void exportToCSV(const std::string &filename) const
Exports the network to a CSV file for analysis.
-
static std::unordered_map< fourdst::atomic::Species, int > getNetReactionStoichiometry(const reaction::Reaction &reaction)
Gets the net stoichiometry for a given reaction.
+
+
screening::ScreeningType m_screeningType
Screening type for the reaction network. Default to no screening.
+
fourdst::composition::Composition update(const NetIn &netIn) override
Update the internal state of the engine.
+
std::vector< PrecomputedReaction > m_precomputedReactions
Precomputed reactions for efficiency.
+
std::unordered_map< std::string_view, reaction::Reaction * > m_reactionIDMap
Map from reaction ID to REACLIBReaction. //PERF: This makes copies of REACLIBReaction and could be a ...
+
std::expected< std::unordered_map< fourdst::atomic::Species, double >, expectations::StaleEngineError > getSpeciesTimescales(const std::vector< double > &Y, double T9, double rho) const override
Computes timescales for all species in the network.
+
screening::ScreeningType getScreeningModel() const override
Get the current electron screening model.
+
int getStoichiometryMatrixEntry(const int speciesIndex, const int reactionIndex) const override
Gets an entry from the stoichiometry matrix.
+
void setPrecomputation(bool precompute)
+
+
void setScreeningModel(screening::ScreeningType) override
Set the electron screening model.
+
std::vector< std::unique_ptr< AtomicReverseRate > > m_atomicReverseRates
+
void exportToCSV(const std::string &filename) const
Exports the network to a CSV file for analysis.
+
static std::unordered_map< fourdst::atomic::Species, int > getNetReactionStoichiometry(const reaction::Reaction &reaction)
Gets the net stoichiometry for a given reaction.
void reserveJacobianMatrix() const
Reserves space for the Jacobian matrix.
-
int getSpeciesIndex(const fourdst::atomic::Species &species) const override
-
double calculateMolarReactionFlow(const reaction::Reaction &reaction, const std::vector< double > &Y, const double T9, const double rho) const override
Calculates the molar reaction flow for a given reaction.
-
-
std::vector< fourdst::atomic::Species > m_networkSpecies
Vector of unique species in the network.
-
void recordADTape()
Records the AD tape for the right-hand side of the ODE.
-
StepDerivatives< double > calculateAllDerivativesUsingPrecomputation(const std::vector< double > &Y_in, const std::vector< double > &bare_rates, const std::vector< double > &bare_reverse_rates, double T9, double rho) const
+
int getSpeciesIndex(const fourdst::atomic::Species &species) const override
+
double calculateMolarReactionFlow(const reaction::Reaction &reaction, const std::vector< double > &Y, const double T9, const double rho) const override
Calculates the molar reaction flow for a given reaction.
+
+
std::vector< fourdst::atomic::Species > m_networkSpecies
Vector of unique species in the network.
+
void recordADTape()
Records the AD tape for the right-hand side of the ODE.
+
StepDerivatives< double > calculateAllDerivativesUsingPrecomputation(const std::vector< double > &Y_in, const std::vector< double > &bare_rates, const std::vector< double > &bare_reverse_rates, double T9, double rho) const
bool involvesSpecies(const fourdst::atomic::Species &species) const
Checks if a given species is involved in the network.
std::expected< StepDerivatives< double >, expectations::StaleEngineError > calculateRHSAndEnergy(const std::vector< double > &Y, const double T9, const double rho) const override
Calculates the right-hand side (dY/dt) and energy generation rate.
-
reaction::LogicalReactionSet m_reactions
Set of REACLIB reactions in the network.
+
reaction::LogicalReactionSet m_reactions
Set of REACLIB reactions in the network.
void syncInternalMaps()
Synchronizes the internal maps.
bool validateConservation() const
Validates mass and charge conservation across all reactions.
-
void generateJacobianMatrix(const std::vector< double > &Y_dynamic, const double T9, const double rho) const override
Generates the Jacobian matrix for the current state.
-
boost::numeric::ublas::compressed_matrix< int > m_stoichiometryMatrix
Stoichiometry matrix (species x reactions).
+
void generateJacobianMatrix(const std::vector< double > &Y_dynamic, const double T9, const double rho) const override
Generates the Jacobian matrix for the current state.
+
boost::numeric::ublas::compressed_matrix< int > m_stoichiometryMatrix
Stoichiometry matrix (species x reactions).
const reaction::LogicalReactionSet & getNetworkReactions() const override
Gets the set of logical reactions in the network.
-
std::unordered_map< fourdst::atomic::Species, size_t > m_speciesToIndexMap
Map from species to their index in the stoichiometry matrix.
-
void rebuild(const fourdst::composition::Composition &comp, const BuildDepthType depth) override
-
void exportToDot(const std::string &filename) const
Exports the network to a DOT file for visualization.
-
const partition::PartitionFunction & getPartitionFunction() const
-
bool isUsingReverseReactions() const
-
PrimingReport primeEngine(const NetIn &netIn) override
-
void generateStoichiometryMatrix() override
Generates the stoichiometry matrix for the network.
+
std::unordered_map< fourdst::atomic::Species, size_t > m_speciesToIndexMap
Map from species to their index in the stoichiometry matrix.
+
void rebuild(const fourdst::composition::Composition &comp, const BuildDepthType depth) override
+
void exportToDot(const std::string &filename) const
Exports the network to a DOT file for visualization.
+
const partition::PartitionFunction & getPartitionFunction() const
+
bool isUsingReverseReactions() const
+
PrimingReport primeEngine(const NetIn &netIn) override
+
void generateStoichiometryMatrix() override
Generates the stoichiometry matrix for the network.
void collectNetworkSpecies()
Collects the unique species in the network.
-
void validateComposition(const fourdst::composition::Composition &composition, double culling, double T9)
Validates the composition against the current reaction set.
-
std::expected< std::unordered_map< fourdst::atomic::Species, double >, expectations::StaleEngineError > getSpeciesDestructionTimescales(const std::vector< double > &Y, double T9, double rho) const override
-
bool isStale(const NetIn &netIn) override
-
std::unique_ptr< screening::ScreeningModel > m_screeningModel
-
double calculateReverseRateTwoBodyDerivative(const reaction::Reaction &reaction, const double T9, const double reverseRate) const
-
StepDerivatives< T > calculateAllDerivatives(const std::vector< T > &Y_in, T T9, T rho) const
Calculates all derivatives (dY/dt) and the energy generation rate.
+
std::expected< std::unordered_map< fourdst::atomic::Species, double >, expectations::StaleEngineError > getSpeciesDestructionTimescales(const std::vector< double > &Y, double T9, double rho) const override
+
bool isStale(const NetIn &netIn) override
+
std::unique_ptr< screening::ScreeningModel > m_screeningModel
+
double calculateReverseRateTwoBodyDerivative(const reaction::Reaction &reaction, const double T9, const double reverseRate) const
+
StepDerivatives< T > calculateAllDerivatives(const std::vector< T > &Y_in, T T9, T rho) const
Calculates all derivatives (dY/dt) and the energy generation rate.
GraphEngine(const fourdst::composition::Composition &composition, const BuildDepthType=NetworkBuildDepth::Full)
Constructs a GraphEngine from a composition.
Abstract interface for evaluating nuclear partition functions.
Represents a "logical" reaction that aggregates rates from multiple sources.
@@ -776,34 +756,33 @@ $(function(){initNavTree('engine__graph_8h_source.html',''); initResizable(true)
@ BARE
No screening applied. The screening factor is always 1.0.
-
CppAD::AD< double > ADDouble
Alias for CppAD AD type for double precision.
+
CppAD::AD< double > ADDouble
Alias for CppAD AD type for double precision.
std::variant< NetworkBuildDepth, int > BuildDepthType
Variant specifying either a predefined NetworkBuildDepth or a custom integer depth.
std::vector< std::pair< size_t, size_t > > SparsityPattern
-
static constexpr double MIN_ABUNDANCE_THRESHOLD
Minimum abundance threshold below which species are ignored.
-
static constexpr double MIN_DENSITY_THRESHOLD
Minimum density threshold below which reactions are ignored.
-
static constexpr double MIN_JACOBIAN_THRESHOLD
Minimum value for Jacobian matrix entries.
-
+
static constexpr double MIN_ABUNDANCE_THRESHOLD
Minimum abundance threshold below which species are ignored.
+
static constexpr double MIN_DENSITY_THRESHOLD
Minimum density threshold below which reactions are ignored.
+
static constexpr double MIN_JACOBIAN_THRESHOLD
Minimum value for Jacobian matrix entries.
Defines classes for representing and managing nuclear reactions.
-
-
std::vector< int > reactant_powers
-
std::vector< int > product_powers
Powers of each unique product in the reverse reaction.
-
std::vector< size_t > affected_species_indices
-
std::vector< size_t > unique_reactant_indices
-
double reverse_symmetry_factor
Symmetry factor for reverse reactions.
-
std::vector< int > stoichiometric_coefficients
-
-
std::vector< size_t > unique_product_indices
Unique product indices for reverse reactions.
-
-
-
const double kB
Boltzmann constant in erg/K.
-
const double u
Atomic mass unit in g.
-
const double Na
Avogadro's number.
-
const double c
Speed of light in cm/s.
+
+
std::vector< int > reactant_powers
+
std::vector< int > product_powers
Powers of each unique product in the reverse reaction.
+
std::vector< size_t > affected_species_indices
+
std::vector< size_t > unique_reactant_indices
+
double reverse_symmetry_factor
Symmetry factor for reverse reactions.
+
std::vector< int > stoichiometric_coefficients
+
+
std::vector< size_t > unique_product_indices
Unique product indices for reverse reactions.
+
+
+
const double kB
Boltzmann constant in erg/K.
+
const double u
Atomic mass unit in g.
+
const double Na
Avogadro's number.
+
const double c
Speed of light in cm/s.
Captures the result of a network priming operation.
Structure holding derivatives and energy generation for a network step.
diff --git a/docs/html/engine__multiscale_8cpp_source.html b/docs/html/engine__multiscale_8cpp_source.html
index 68e165c9..1a0937b5 100644
--- a/docs/html/engine__multiscale_8cpp_source.html
+++ b/docs/html/engine__multiscale_8cpp_source.html
@@ -1842,7 +1842,7 @@ $(function(){initNavTree('engine__multiscale_8cpp_source.html',''); initResizabl
Abstract class for engines supporting Jacobian and stoichiometry operations.
-
A reaction network engine that uses a graph-based representation.
+
A reaction network engine that uses a graph-based representation.
const std::vector< fourdst::atomic::Species > & getNetworkSpecies() const override
Gets the list of species in the network.
GraphEngine & m_baseEngine
The base engine to which this view delegates calculations.
PrimingReport primeEngine(const NetIn &netIn) override
Primes the engine with a specific species.
diff --git a/docs/html/engine__multiscale_8h_source.html b/docs/html/engine__multiscale_8h_source.html
index d2859293..7c1da546 100644
--- a/docs/html/engine__multiscale_8h_source.html
+++ b/docs/html/engine__multiscale_8h_source.html
@@ -467,7 +467,7 @@ $(function(){initNavTree('engine__multiscale_8h_source.html',''); initResizable(
Abstract class for engines supporting Jacobian and stoichiometry operations.
Abstract base class for a "view" of a reaction network engine.
-
A reaction network engine that uses a graph-based representation.
+
A reaction network engine that uses a graph-based representation.
GraphEngine & m_baseEngine
The base engine to which this view delegates calculations.
PrimingReport primeEngine(const NetIn &netIn) override
Primes the engine with a specific species.
MultiscalePartitioningEngineView(GraphEngine &baseEngine)
Constructs a MultiscalePartitioningEngineView.
diff --git a/docs/html/functions_func_v.html b/docs/html/functions_func_v.html
index bb60d171..1390eb8f 100644
--- a/docs/html/functions_func_v.html
+++ b/docs/html/functions_func_v.html
@@ -102,7 +102,6 @@ $(function(){initNavTree('functions_func_v.html',''); initResizable(true); });
Here is a list of all functions with links to the classes they belong to:
- v -
Python Example
import gridfire
+
+
+
from fourdst.composition import Composition
+
+
symbols = ["H-1" , ...]
+
X = [0.708, ...]
+
+
comp = Composition()
+
comp.registerSymbols(symbols)
+
comp.setMassFraction(X)
+
comp.finalize(true)
-
+
+
netIn = gridfire.types.NetIn
+
netIn.composition = comp
+
netIn.tMax = 1e-3
+
netIn.temperature = 1.5e7
+
netIn.density = 1.6e2
+
netIn.dt0 = 1e-12
+
-
engine.step(dt=1e-3)
-
print(engine.abundances)
-
+netOut = engine.evaluate(netIn)
+print(netOut)
+More detailed python usage can be found here
+
Common Workflow Example
A representative workflow often composes multiple engine views to balance accuracy, stability, and performance when integrating stiff nuclear networks:
diff --git a/docs/html/md_docs_2static_2usage.html b/docs/html/md_docs_2static_2usage.html
new file mode 100644
index 00000000..6a320b04
--- /dev/null
+++ b/docs/html/md_docs_2static_2usage.html
@@ -0,0 +1,273 @@
+
+
+
+
+
+
+
+
GridFire: GridFire Python Usage Guide
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ GridFire 0.0.1a
+
+ General Purpose Nuclear Network
+
+
+
+
+
+
+
+
+
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+
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+
Loading...
+
Searching...
+
No Matches
+
+
+
+
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+
+
+
This tutorial walks you through installing GridFire’s Python bindings, choosing engines and views thoughtfully, running a simulation, and visualizing your results.
+
+
+1. Installation
+
+1.1 PyPI Release
+
The quickest way to get started is:
+1.2 Development from Source
+
If you want the cutting-edge features or need to hack the C++ backend:
git clone https://github.com/4DSTAR/GridFire.git
+
cd GridFire
+
# Create a virtualenv to isolate dependencies
+
python3 -m venv .venv && source .venv/bin/activate
+
+
# Install Python bindings (meson-python & pybind11 under the hood)
+
pip install .
+
You can also build manually with Meson (generally end users will not need to do this):
meson setup build-python
+
meson compile -C build_gridfire
+
+
+2. Why These Engines and Views?
+
GridFire’s design balances physical fidelity and performance. Here’s why we pick each component:
+
+GraphEngine : Constructs the full reaction network from Reaclib rates and composition. Use this when:
+You need maximum physical accuracy (no reactions are omitted).
+
+You are exploring new burning pathways or validating against literature.
+
+
+
+MultiscalePartitioningEngineView : Implements the Hix & Thielemann partitioning strategy:
+Fast reactions vs slow reactions are split onto separate kernels.
+
+This reduces stiffness by isolating processes on very different timescales.
+
+Choose when your network spans orders of magnitude in timescales (e.g., rapid proton captures vs. slow beta decays).
+
+
+
+AdaptiveEngineView : Dynamically culls low-flow reactions at runtime:
+At each timestep, reactions with negligible contribution are temporarily removed.
+
+This greatly accelerates large networks without significant loss of accuracy.
+
+Ideal for long integrations where the active set evolves over time.
+
+
+
+Leading-Edge Views :
+
+NetworkPrimingEngineView to inject seed species and study ignition phenomena.
+
+DefinedEngineView to freeze the network to a user-specified subset (e.g., focus on the CNO cycle).
+
+
+
+
+
By composing these views in sequence, you can tailor accuracy vs performance for your scientific question. Commonly one might use a flow like GraphEngine → Partitioning → Adaptive to capture both full-network physics and manageable stiffness.
+
+
+3. Step-by-Step Example
+
Adapted from tests/python/test.py . Comments explain each choice.
+
import matplotlib.pyplot as plt
+
from gridfire.engine import GraphEngine, MultiscalePartitioningEngineView, AdaptiveEngineView
+
+
from gridfire.type import NetIn
+
from fourdst.composition import Composition
+
+
+
symbols = ["H-1" ,"He-3" ,"He-4" ,"C-12" ,"N-14" ,"O-16" ,"Ne-20" ,"Mg-24" ]
+
abundances = [0.708,2.94e-5,0.276,0.003,0.0011,9.62e-3,1.62e-3,5.16e-4]
+
comp = Composition()
+
comp.registerSymbols(symbols)
+
comp.setMassFraction(symbols, abundances)
+
comp.finalize(normalize=True )
+
+
+
netIn = NetIn()
+
netIn.composition = comp
+
netIn.temperature = 1.5e7
+
netIn.density = 1.6e2
+
netIn.tMax = 3.15e7
+
netIn.dt0 = 1e-12
+
+
+
build_depth = 2
+
baseEngine = GraphEngine(comp, buildDepth=build_depth)
+
baseEngine.setUseReverseReactions(False )
+
+
+
partitionedEngine = MultiscalePartitioningEngineView(baseEngine)
+
+
+
adaptiveEngine = AdaptiveEngineView(partitionedEngine)
+
+
+
solver = DirectNetworkSolver(adaptiveEngine, absTol=1e-12, relTol=1e-8)
+
+
+
+
netOut = solver.evaluate(netIn)
+
+
+
print(f"Final H-1 fraction: {netOut.composition.getMassFraction('H-1')}" )
+
+
Why these choices?
+
+buildDepth=2 : In Emily’s preliminary tests, depth=2 captures key reaction loops without the overhead of a full network.
+
+Partition & Adaptive Views : Partitioning reduces stiffness between rapid charged-particle captures and slower β-decays; adaptive culling keeps the working set minimal.
+
+Implicit solver : Rosenbrock4 handles stiff systems robustly, letting you push to longer tMax.
+
+
+
+4. Visualizing Reaction Networks
+
GridFire engines and views provide built-in export methods for Graphviz DOT and CSV formats:
+
+
baseEngine.exportToDot('network.dot' )
+
+
+
+
+
partitionedEngine.exportToDot('partitioned.dot' )
+
+
+
baseEngine.exportToCSV('network.csv' )
+
You can then use tools like Graphviz or pandas:
# Convert DOT to PNG
+
dot -Tpng network.dot -o network.png
+
import pandas as pd
+
+
+
df = pd.read_csv('network.csv' )
+
print(df.head())
+
For time-series data, record intermediates with an observer and save with pandas or numpy:
import pandas as pd
+
+
+
df = pd.DataFrame({'time' : t, 'H-1' : X_H1})
+
df.to_csv('H1_evolution.csv' , index=False )
+
Then plot in pandas or Excel for custom figures.
+
+
+5. Beyond the Basics
+
+Custom Partition Functions : In Python, subclass gridfire.partition.PartitionFunction , override evaluate, supports, and clone to implement new weighting schemes.
+
+Parameter Studies : Loop over buildDepth, solver tolerances, or initial compositions to get a sense of the sensitity of the network to input conditions or build a monte carlo grid.
+
+Error Handling : try :
+
results = solver.evaluate(netIn)
+
except GridFireRuntimeError as e:
+
print('Fatal engine error:' , e)
+
except GridFireValueError as e:
+
print('Invalid input:' , e)
+
+
+
For full API details, consult the docstrings in src/python/ and the C++ implementation in src/lib/. Enjoy exploring nuclear astrophysics with GridFire!
+
+
+
+
+
+
+
diff --git a/docs/html/menudata.js b/docs/html/menudata.js
index 08f6b909..2b8393a0 100644
--- a/docs/html/menudata.js
+++ b/docs/html/menudata.js
@@ -24,6 +24,7 @@
*/
var menudata={children:[
{text:"Main Page",url:"index.html"},
+{text:"Related Pages",url:"pages.html"},
{text:"Namespaces",url:"namespaces.html",children:[
{text:"Namespace List",url:"namespaces.html"},
{text:"Namespace Members",url:"namespacemembers.html",children:[
diff --git a/docs/html/namespacegridfire.html b/docs/html/namespacegridfire.html
index e97a9157..5e084d1c 100644
--- a/docs/html/namespacegridfire.html
+++ b/docs/html/namespacegridfire.html
@@ -265,8 +265,6 @@ Functions
-static bool s_debug = false
-
static constexpr double MIN_DENSITY_THRESHOLD = 1e-18
Minimum density threshold below which reactions are ignored.
@@ -300,7 +298,7 @@ Variables
Alias for CppAD AD type for double precision.
This alias simplifies the use of the CppAD automatic differentiation type.
-Definition at line 45 of file engine_graph.h .
+Definition at line 44 of file engine_graph.h .
@@ -824,7 +822,7 @@ Resolved integer depth from maxLayers must not be zero.
Minimum abundance threshold below which species are ignored.
Species with abundances below this threshold are treated as zero in reaction rate calculations. This helps to improve performance by avoiding unnecessary calculations for trace species.
-Definition at line 67 of file engine_graph.h .
+Definition at line 66 of file engine_graph.h .
@@ -851,7 +849,7 @@ Resolved integer depth from maxLayers must not be zero.
Minimum density threshold below which reactions are ignored.
Reactions are not calculated if the density falls below this threshold. This helps to improve performance by avoiding unnecessary calculations in very low-density regimes.
-Definition at line 58 of file engine_graph.h .
+Definition at line 57 of file engine_graph.h .
@@ -878,7 +876,7 @@ Resolved integer depth from maxLayers must not be zero.
Minimum value for Jacobian matrix entries.
Jacobian matrix entries with absolute values below this threshold are treated as zero to maintain sparsity and improve performance.
-Definition at line 75 of file engine_graph.h .
+Definition at line 74 of file engine_graph.h .
@@ -923,30 +921,6 @@ Resolved integer depth from maxLayers must not be zero.
Definition at line 47 of file reporting.h .
-
-
-
-◆ s_debug
-
-
-
-
-
-
-
-
- bool gridfire::s_debug = false
-
-
-
-
-static
-
-
-
diff --git a/docs/html/namespacegridfire.js b/docs/html/namespacegridfire.js
index 9719655d..11e12427 100644
--- a/docs/html/namespacegridfire.js
+++ b/docs/html/namespacegridfire.js
@@ -70,6 +70,5 @@ var namespacegridfire =
[ "MIN_DENSITY_THRESHOLD", "namespacegridfire.html#ada3c137c014ecd8d06200fea2d1a9f50", null ],
[ "MIN_JACOBIAN_THRESHOLD", "namespacegridfire.html#ae01b1738df1921db565bcbd68dd6cf64", null ],
[ "PrimingReportStatusStrings", "namespacegridfire.html#a02be158966bf82a91b159b7a962c3fa5", null ],
- [ "s_debug", "namespacegridfire.html#afd6f117eb2da3bab3873edc09d0926cf", null ],
[ "s_operator_parens_called", "namespacegridfire.html#a8b632637f62614f509cde0e404a79054", null ]
];
\ No newline at end of file
diff --git a/docs/html/namespacemembers.html b/docs/html/namespacemembers.html
index 990e7d87..24eb0393 100644
--- a/docs/html/namespacemembers.html
+++ b/docs/html/namespacemembers.html
@@ -215,7 +215,6 @@ $(function(){initNavTree('namespacemembers.html',''); initResizable(true); });
- s -
s_all_reaclib_reactions_ptr : gridfire::reaclib
-s_debug : gridfire
s_initialized : gridfire::reaclib
s_operator_parens_called : gridfire
ScreeningType : gridfire::screening
diff --git a/docs/html/namespacemembers_vars.html b/docs/html/namespacemembers_vars.html
index b5126642..cc5450b0 100644
--- a/docs/html/namespacemembers_vars.html
+++ b/docs/html/namespacemembers_vars.html
@@ -108,7 +108,6 @@ $(function(){initNavTree('namespacemembers_vars.html',''); initResizable(true);
PrimingReportStatusStrings : gridfire
RT_TEMPERATURE_GRID_T9 : gridfire::partition
s_all_reaclib_reactions_ptr : gridfire::reaclib
-s_debug : gridfire
s_initialized : gridfire::reaclib
s_operator_parens_called : gridfire
stringToBasePartitionType : gridfire::partition
diff --git a/docs/html/navtreedata.js b/docs/html/navtreedata.js
index 7a474bfa..6ece5967 100644
--- a/docs/html/navtreedata.js
+++ b/docs/html/navtreedata.js
@@ -25,7 +25,7 @@
var NAVTREE =
[
[ "GridFire", "index.html", [
- [ "Namespaces", "namespaces.html", [
+ [ "GridFire Python Usage Guide", "md_docs_2static_2usage.html", [
[ "Funding", "index.html#autotoc_md1", null ],
[ "Build and Installation Instructions", "index.html#autotoc_md2", [
[ "Prerequisites", "index.html#autotoc_md3", null ],
@@ -52,6 +52,16 @@ var NAVTREE =
] ],
[ "Common Workflow Example", "index.html#autotoc_md21", null ],
[ "Related Projects", "index.html#autotoc_md22", null ],
+ [ "Installation", "md_docs_2static_2usage.html#autotoc_md25", [
+ [ "1.1 PyPI Release", "md_docs_2static_2usage.html#autotoc_md26", null ],
+ [ "1.2 Development from Source", "md_docs_2static_2usage.html#autotoc_md27", null ]
+ ] ],
+ [ "Why These Engines and Views?", "md_docs_2static_2usage.html#autotoc_md29", null ],
+ [ "Step-by-Step Example", "md_docs_2static_2usage.html#autotoc_md31", null ],
+ [ "Visualizing Reaction Networks", "md_docs_2static_2usage.html#autotoc_md33", null ],
+ [ "Beyond the Basics", "md_docs_2static_2usage.html#autotoc_md35", null ]
+ ] ],
+ [ "Namespaces", "namespaces.html", [
[ "Namespace List", "namespaces.html", "namespaces_dup" ],
[ "Namespace Members", "namespacemembers.html", [
[ "All", "namespacemembers.html", null ],
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var SYNCONMSG = 'click to disable panel synchronization';
diff --git a/docs/html/navtreeindex0.js b/docs/html/navtreeindex0.js
index 2f2ce15d..8a080171 100644
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+++ b/docs/html/navtreeindex0.js
@@ -1,253 +1,253 @@
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new file mode 100644
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index 189a8fc7..2050b416 100644
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+++ b/docs/html/solver_8cpp_source.html
@@ -358,7 +358,7 @@ $(function(){initNavTree('solver_8cpp_source.html',''); initResizable(true); });
-static constexpr double MIN_ABUNDANCE_THRESHOLD
Minimum abundance threshold below which species are ignored.
+static constexpr double MIN_ABUNDANCE_THRESHOLD
Minimum abundance threshold below which species are ignored.
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+++ b/docs/html/structgridfire_1_1_graph_engine_1_1_precomputed_reaction.html
@@ -132,7 +132,7 @@ Public Attributes
-
Definition at line 385 of file engine_graph.h .
+
Definition at line 384 of file engine_graph.h .
◆ affected_species_indices
@@ -146,7 +146,7 @@ Public Attributes
@@ -164,7 +164,7 @@ Public Attributes
Powers of each unique product in the reverse reaction.
-
Definition at line 396 of file engine_graph.h .
+
Definition at line 395 of file engine_graph.h .
@@ -180,7 +180,7 @@ Public Attributes
@@ -196,7 +196,7 @@ Public Attributes
@@ -214,7 +214,7 @@ Public Attributes
Symmetry factor for reverse reactions.
-
Definition at line 397 of file engine_graph.h .
+
Definition at line 396 of file engine_graph.h .
@@ -230,7 +230,7 @@ Public Attributes
@@ -246,7 +246,7 @@ Public Attributes
@@ -264,7 +264,7 @@ Public Attributes
Unique product indices for reverse reactions.
-
Definition at line 395 of file engine_graph.h .
+
Definition at line 394 of file engine_graph.h .
@@ -280,7 +280,7 @@ Public Attributes
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@@ -123,7 +123,7 @@ Public Attributes
-
Definition at line 400 of file engine_graph.h .
+
Definition at line 399 of file engine_graph.h .
@@ -139,7 +139,7 @@ Public Attributes
Speed of light in cm/s.
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Definition at line 403 of file engine_graph.h .
+
Definition at line 402 of file engine_graph.h .
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Boltzmann constant in erg/K.
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Definition at line 404 of file engine_graph.h .
+
Definition at line 403 of file engine_graph.h .
@@ -175,7 +175,7 @@ Public Attributes
Avogadro's number.
-
Definition at line 402 of file engine_graph.h .
+
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Atomic mass unit in g.
-Definition at line 401 of file engine_graph.h .
+Definition at line 400 of file engine_graph.h .
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+GridFire: docs/static/usage.md File Reference
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+ GridFire 0.0.1a
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+ General Purpose Nuclear Network
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diff --git a/docs/static/mainpage.md b/docs/static/mainpage.md
index 19e9e95e..4fc59d7d 100644
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@@ -216,13 +216,33 @@ gridfire::AdaptiveEngineView adaptiveView(baseEngine);
### Python Example
```python
import gridfire
+
+
+from fourdst.composition import Composition
+
+symbols = ["H-1", ...]
+X = [0.708, ...]
+
+comp = Composition()
+comp.registerSymbols(symbols)
+comp.setMassFraction(X)
+comp.finalize(true)
# Initialize GraphEngine with predefined composition
-engine = gridfire.GraphEngine(composition="example_composition")
+engine = gridfire.GraphEngine(comp)
+netIn = gridfire.types.NetIn
+netIn.composition = comp
+netIn.tMax = 1e-3
+netIn.temperature = 1.5e7
+netIn.density = 1.6e2
+netIn.dt0 = 1e-12
+
# Perform one integration step
-engine.step(dt=1e-3)
-print(engine.abundances)
+netOut = engine.evaluate(netIn)
+print(netOut)
```
+More detailed python usage can be found [here](usage.md)
+
## Common Workflow Example
A representative workflow often composes multiple engine views to balance accuracy, stability, and performance when integrating stiff nuclear networks:
@@ -277,4 +297,4 @@ GridFire integrates with and builds upon several key 4D-STAR libraries:
- [libcomposition](https://github.com/4D-STAR/libcomposition) ([docs](https://4d-star.github.io/libcomposition/)): Composition management toolkit.
- [libconfig](https://github.com/4D-STAR/libconfig): Configuration file parsing utilities.
- [liblogging](https://github.com/4D-STAR/liblogging): Flexible logging framework.
-- [libconstants](https://github.com/4D-STAR/libconstants): Physical constants
\ No newline at end of file
+- [libconstants](https://github.com/4D-STAR/libconstants): Physical constants
diff --git a/docs/static/usage.md b/docs/static/usage.md
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+# GridFire Python Usage Guide
+
+This tutorial walks you through installing GridFire’s Python bindings, choosing engines and views thoughtfully, running a simulation, and visualizing your results.
+
+---
+## 1. Installation
+
+### 1.1 PyPI Release
+The quickest way to get started is:
+```bash
+pip install gridfire
+```
+
+### 1.2 Development from Source
+If you want the cutting-edge features or need to hack the C++ backend:
+```bash
+git clone https://github.com/4DSTAR/GridFire.git
+cd GridFire
+# Create a virtualenv to isolate dependencies
+python3 -m venv .venv && source .venv/bin/activate
+
+# Install Python bindings (meson-python & pybind11 under the hood)
+pip install .
+```
+
+You can also build manually with Meson (generally end users will not need to do this):
+```bash
+meson setup build-python
+meson compile -C build_gridfire
+```
+
+---
+## 2. Why These Engines and Views?
+GridFire’s design [balances physical fidelity and performance](../README.md). Here’s why we pick each component:
+
+1. **GraphEngine**: Constructs the **full** reaction network from Reaclib rates and composition. Use this when:
+ - You need maximum physical accuracy (no reactions are omitted).
+ - You are exploring new burning pathways or validating against literature.
+
+2. **MultiscalePartitioningEngineView**: Implements the Hix & Thielemann partitioning strategy:
+ - **Fast reactions** vs **slow reactions** are split onto separate kernels.
+ - This reduces stiffness by isolating processes on very different timescales.
+ - Choose when your network spans orders of magnitude in timescales (e.g., rapid proton captures vs. slow beta decays).
+
+3. **AdaptiveEngineView**: Dynamically culls low-flow reactions at runtime:
+ - At each timestep, reactions with negligible contribution are temporarily removed.
+ - This greatly accelerates large networks without significant loss of accuracy.
+ - Ideal for long integrations where the active set evolves over time.
+
+4. **Leading-Edge Views**:
+ - `NetworkPrimingEngineView` to inject seed species and study ignition phenomena.
+ - `DefinedEngineView` to freeze the network to a user-specified subset (e.g., focus on the CNO cycle).
+
+By composing these views in sequence, you can tailor accuracy vs performance for your scientific question. Commonly one might use a flow like **GraphEngine → Partitioning → Adaptive** to capture both full-network physics and manageable stiffness.
+
+---
+## 3. Step-by-Step Example
+Adapted from [`tests/python/test.py`](../../tests/python/test.py). Comments explain each choice.
+
+```python
+import matplotlib.pyplot as plt
+from gridfire.engine import GraphEngine, MultiscalePartitioningEngineView, AdaptiveEngineView
+from gridfire.solver import DirectNetworkSolver
+from gridfire.type import NetIn
+from fourdst.composition import Composition
+
+# 1. Define your composition (e.g., M-dwarf surface mix)
+symbols = ["H-1","He-3","He-4","C-12","N-14","O-16","Ne-20","Mg-24"]
+abundances = [0.708,2.94e-5,0.276,0.003,0.0011,9.62e-3,1.62e-3,5.16e-4]
+comp = Composition()
+comp.registerSymbols(symbols)
+comp.setMassFraction(symbols, abundances)
+comp.finalize(normalize=True) # scale to total mass = 1
+
+# 2. Prepare the NetIn object
+netIn = NetIn()
+netIn.composition = comp
+netIn.temperature = 1.5e7 # Kelvin
+netIn.density = 1.6e2 # g/cm³
+netIn.tMax = 3.15e7 # seconds to evolve (~1yr)
+netIn.dt0 = 1e-12 # initial timestep
+
+# 3. Construct the full network engine
+build_depth = 2 # shallow test network for speed; Full = -1
+baseEngine = GraphEngine(comp, buildDepth=build_depth)
+baseEngine.setUseReverseReactions(False) # At these temps we can turn off reverse reactions
+
+# 4. Partition fast/slow reactions (reduces stiffness)
+partitionedEngine = MultiscalePartitioningEngineView(baseEngine)
+
+# 5. Adaptively cull negligible flows (improves speed)
+adaptiveEngine = AdaptiveEngineView(partitionedEngine)
+
+# 6. Choose an ODE solver (implicit Rosenbrock4)
+solver = DirectNetworkSolver(adaptiveEngine, absTol=1e-12, relTol=1e-8)
+
+# 7. Run the integration
+
+netOut = solver.evaluate(netIn)
+
+# 8. Final result:
+print(f"Final H-1 fraction: {netOut.composition.getMassFraction('H-1')}")
+```
+
+**Why these choices?**
+- **buildDepth=2**: In Emily’s preliminary tests, depth=2 captures key reaction loops without the overhead of a full network.
+- **Partition & Adaptive Views**: Partitioning reduces stiffness between rapid charged-particle captures and slower β-decays; adaptive culling keeps the working set minimal.
+- **Implicit solver**: Rosenbrock4 handles stiff systems robustly, letting you push to longer `tMax`.
+
+---
+## 4. Visualizing Reaction Networks
+
+GridFire engines and views provide built-in export methods for Graphviz DOT and CSV formats:
+
+```python
+# Export the base network to DOT for Graphviz
+baseEngine.exportToDot('network.dot')
+# Optionally generate a PNG (shell):
+# dot -Tpng network.dot -o network.png
+
+# Export a partitioned view of the network
+partitionedEngine.exportToDot('partitioned.dot')
+
+# Export to CSV for programmatic analysis
+baseEngine.exportToCSV('network.csv')
+```
+You can then use tools like Graphviz or pandas:
+```bash
+# Convert DOT to PNG
+dot -Tpng network.dot -o network.png
+```
+```python
+import pandas as pd
+
+# Load and inspect reaction list
+df = pd.read_csv('network.csv')
+print(df.head())
+```
+For time-series data, record intermediates with an observer and save with pandas or numpy:
+```python
+import pandas as pd
+
+# Build a DataFrame of time vs species fraction
+df = pd.DataFrame({'time': t, 'H-1': X_H1})
+df.to_csv('H1_evolution.csv', index=False)
+```
+Then plot in pandas or Excel for custom figures.
+
+---
+## 5. Beyond the Basics
+
+- **Custom Partition Functions**: In Python, subclass `gridfire.partition.PartitionFunction`, override `evaluate`, `supports`, and `clone` to implement new weighting schemes.
+- **Parameter Studies**: Loop over `buildDepth`, solver tolerances, or initial compositions to get a sense of the sensitity of the network to input conditions or build a monte carlo grid.
+- **Error Handling**:
+ ```python
+ try:
+ results = solver.evaluate(netIn)
+ except GridFireRuntimeError as e:
+ print('Fatal engine error:', e)
+ except GridFireValueError as e:
+ print('Invalid input:', e)
+ ```
+
+For full API details, consult the docstrings in `src/python/` and the C++ implementation in `src/lib/`. Enjoy exploring nuclear astrophysics with GridFire!