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

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Previously, due to a indexing issue, reverse rates were sometimes included in the forward rates for strong reactions. This lead to erroneously high molar reaction flows for some reactions. This has been resolved so now each logical reaction set is guareteed to include only either forward reactions or reverse reactions (not both)
This commit is contained in:
Emily Boudreaux
2025-10-28 07:35:38 -04:00
parent c94740f08f
commit 66b2471c13
7 changed files with 103 additions and 57 deletions
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15
src/include/gridfire/reaction/reaction.h
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@@ -1,5 +1,6 @@
#pragma once
#include <ranges>
#include <string_view>
#include "fourdst/composition/atomicSpecies.h"
@@ -613,12 +614,22 @@ namespace gridfire::reaction {
class LogicalReaclibReaction final : public ReaclibReaction {
public:
/**
* @brief Constructs a LogicalReaction from a vector of `Reaction` objects.
* @brief Constructs a LogicalReaction from a vector of `Reaction` objects. Implicitly assumes that the
* logical reaction is for a forward (i.e. not reverse) reaction.
* @param reactions A vector of reactions that represent the same logical process.
* @throws std::runtime_error if the provided reactions have inconsistent Q-values.
*/
explicit LogicalReaclibReaction(const std::vector<ReaclibReaction> &reactions);
/**
* @breif Constructs a LogicalReaction from a vector of `Reaction` objects and allows the user
* to specify if the logical set is for a reverse reaction explicitly
* @param reactions A vector of reactions that represent the same logical process
* @param reverse A flag to control if this logical reaction is reverse or not
* @returns std::runtime_error if the provided reactions have inconsistent Q-values.
*/
explicit LogicalReaclibReaction(const std::vector<ReaclibReaction> &reactions, bool reverse);
/**
* @brief Adds another `Reaction` source to this logical reaction.
* @param reaction The reaction to add.
@@ -719,7 +730,7 @@ namespace gridfire::reaction {
const T T953 = CppAD::pow(T9, 5.0/3.0);
const T logT9 = CppAD::log(T9);
// ReSharper disable once CppUseStructuredBinding
for (const auto& rate : m_rates) {
for (const auto& [rate, source] : std::views::zip(m_rates, m_sources)) {
const T exponent = rate.a0 +
rate.a1 / T9 +
rate.a2 / T913 +