reaction.h

#ifndef zh2_reaction
#define zh2_reaction

#include <utility>
#include <vector>
#include <iostream>

namespace h2comb {
    
class Substance;

class Reaction
{
public:
    void addSubstance(Substance *s, bool is_product, bool optional = false);
    void setParameters(double, double, double, double);
    void setAdditionalParameters(double, double, double);
    void setTroe(double);
    bool isTroe(){return is_troe;}
    void addEfficiency(Substance *, double);
    void addEfficiency(std::pair<Substance *, double>);
    Reaction *makeReverse();
    
    double getK(double = 300);
    double getK_lp(double = 300);
    double getH(){return H;}
    
    std::vector<Substance *>* getReactants(){return &reactants;}
    std::vector<Substance *>* getLpReactants(){return &lp_reactants;}
    
    std::vector<Substance *>* getProducts(){return &products;}
    std::vector<Substance *>* getLpProducts(){return &lp_products;}
    
    friend std::ostream& operator<<(std::ostream &out, Reaction &r);

private:
    std::vector<Substance *> reactants;
    std::vector<Substance *> products;
    
    double H, A, n, E;
    
    bool is_troe = false;
    bool paramsSet = false;
    bool addParamsSet = false;
    
    std::vector<Substance *> lp_reactants;
    std::vector<Substance *> lp_products;
    
    double hp_A, hp_n, hp_E, F;
    std::vector<std::pair<Substance *, double>> efficiencies;

public: // For testing: \cond
    int getNumParams();
    void getParams(double *);
    void getNumSubsts(int *);
    void getSubsts(Substance **, Substance **, Substance **, Substance **, Substance **); // \endcond
};

}

#endif