ReactorRHS.h

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#ifndef RIZER_REACTOR_RHS_H
#define RIZER_REACTOR_RHS_H
 
#ifndef NOMINMAX
#define NOMINMAX
#endif
#include "cantera/base/Solution.h"
#include "numeric/PropertyTable.h"
#include "transport/CollisionModel.h"
 
#include <memory>
#include <string>
#include <vector>
 
namespace rizer {
 
class ReactorRHS {
public:
    struct Diagnostics {
        double P_elastic = 0.0;           
        double P_inelastic = 0.0;         
        double P_chemical = 0.0;          
        double P_chemical_e = 0.0;        
        double P_Joule = 0.0;             
        double nu_eH = 0.0;               
        double nu_ee = 0.0;               
        double nu_eI = 0.0;               
        double nu_eH_mass_weighted = 0.0; 
    };
 
    // Exactly one of the two closures below is active per instance: if `collision` is
    // non-empty (i.e. CollisionModel::empty() is false) it is used exclusively for
    // sigma/nu_E and the sigma_T/sigma_v/nu_m_T/nu_m_v/nu_m/nu_E fallback fields are
    // ignored; otherwise the legacy tabulated/scalar closure is used. See
    // ReactorRHS::transport() in ReactorRHS.cpp for the selection logic.
    struct Config {
        bool reacting = true;
        CollisionModel collision;
        // Fallbacks used only when collision.empty():
        std::vector<double> sigma_T;
        std::vector<double> sigma_v;
        std::vector<double> nu_m_T;
        std::vector<double> nu_m_v;
        double nu_m = 0.0;
        double nu_E = 0.0;
        std::vector<double> species_h0k;
    };

    ReactorRHS(std::shared_ptr<Cantera::Solution> sol, Config cfg);
 
    std::size_t nSpecies() const { return m_nsp; }
    std::size_t electronIndex() const { return m_ie; }
    const std::vector<double>& molecularWeights() const { return m_wt; }
    std::string speciesName(std::size_t k) const;
    const std::shared_ptr<Cantera::Solution>& solution() const { return m_sol; }

    const std::vector<double>& speciesCp() const { return m_cp_mass; }

    void rates(double Tg, double Te, const double* Y, double rho, double E, double& dTg,
               double& dTe, double* dY, double& lhs_Tg, double& lhs_Te,
               Diagnostics* diag = nullptr) const;

    double conductivity(double Tg, double Te, const double* Y, double rho) const;
    double electronDensity(double Tg, double Te, const double* Y, double rho) const;
 
private:
    void setState(double Tg, double Te, const double* Y, double rho, double& P,
                  double& Xe, double& Tmean, double& n_e) const;
    void transport(double Te, double n_e, double P, double Tmean, double& sigma,
                   double& nu_E, double& nu_eH, double& nu_eI,
                   double& nu_eH_mass_weighted) const;
 
    std::shared_ptr<Cantera::Solution> m_sol;
    std::size_t m_nsp;
    std::size_t m_ie;
    bool m_reacting;
    CollisionModel m_collision;
    PropertyTable m_sigma;       
    PropertyTable m_nu_m_tab;    
    double m_nu_m;               
    double m_nu_E;               
    std::vector<double> m_wt;
    std::vector<char> m_is_electron_rxn;  
    std::vector<double> m_eps_th;
    mutable std::vector<double> m_Yc, m_wdot, m_uk, m_cpR, m_rop, m_X, m_nk;
    mutable std::vector<double> m_cp_mass;
};
 
} // namespace rizer
 
#endif