CD_KMCDualStateReaction.H

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/*
 * SPDX-FileCopyrightText: 2021-2026 SINTEF Energy Research
 *
 * SPDX-License-Identifier: GPL-3.0-or-later
 */
 
#ifndef CD_KMCDUALSTATEREACTION_H
#define CD_KMCDUALSTATEREACTION_H
 
// Std includes
#include <map>
#include <vector>
#include <list>
 
// Chombo includes
#include <REAL.H>
 
// Our includes
#include <CD_KMCDualState.H>
#include <CD_NamespaceHeader.H>
 
template <typename State = KMCDualState<long long>, typename T = long long>
class KMCDualStateReaction
{
public:
  KMCDualStateReaction() = default;
 
  KMCDualStateReaction(const KMCDualStateReaction&) = default;
 
  inline KMCDualStateReaction(const std::list<size_t>& a_lhsReactives,
                              const std::list<size_t>& a_rhsReactives,
                              const std::list<size_t>& a_rhsNonReactives) noexcept;
 
  inline virtual ~KMCDualStateReaction();
 
  inline Real&
  rate() const noexcept;
 
  inline static T
  population(const size_t& a_reactant, const State& a_state) noexcept;
 
  inline Real
  propensity(const State& a_state) const noexcept;
 
  inline T
  computeCriticalNumberOfReactions(const State& a_state) const noexcept;
 
  inline const std::list<size_t>&
  getReactants() const noexcept;
 
  inline std::list<size_t>
  getReactiveProducts() const noexcept;
 
  inline std::list<size_t>
  getNonReactiveProducts() const noexcept;
 
  inline T
  getStateChange(const size_t a_reactant) const noexcept;
 
  inline void
  advanceState(State& a_state, const T& a_numReactions) const noexcept;
 
protected:
  mutable Real m_rate;
 
  Real m_propensityFactor;
 
  std::list<size_t> m_lhsReactives;
 
  std::list<size_t> m_rhsReactives;
 
  std::list<size_t> m_rhsNonReactives;
 
  std::map<size_t, T> m_reactiveStateChange;
 
  std::vector<T> m_reactiveStateChangeDense;
 
  std::vector<std::pair<size_t, size_t>> m_lhsOrders;
 
  std::map<size_t, T> m_nonReactiveStateChange;
 
  inline void
  computeStateChanges() noexcept;
 
  inline void
  sanityCheck(const State& a_state) const noexcept;
};
 
#include <CD_NamespaceFooter.H>
 
#include <CD_KMCDualStateReactionImplem.H>
 
#endif