reaction.h

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#ifndef CHEMMISOL_REACTION_H
#define CHEMMISOL_REACTION_H
 
#include "species.h"
#include <cmath>
 
namespace chemmisol {
 
    struct Reagent {
        std::string name;
        Phase phase;
        double coefficient;
 
        Reagent() = default;
        Reagent(
                const std::string& name,
                Phase phase,
                double coefficient)
            : name(name), phase(phase), coefficient(coefficient) {
            }
 
        Reagent(
                const std::string& name,
                double coefficient)
            : name(name), phase(name == "H2O" ? SOLVENT : AQUEOUS), coefficient(coefficient) {
            }
    };
 
    class ChemicalSystem;
    class Reaction;
 
    class InvalidReaction : public std::exception {
        protected:
            const ChemicalSystem* chemical_system;
            const Reaction* invalid_reaction;
 
        public:
            InvalidReaction(
                    const ChemicalSystem* chemical_system,
                    const Reaction* invalid_reaction)
                : chemical_system(chemical_system), invalid_reaction(invalid_reaction) {
                }
 
            const ChemicalSystem& getChemicalSystem() const {
                return *chemical_system;
            }
 
            const Reaction& getInvalidReaction() const {
                return *invalid_reaction;
            }
    };
 
    class EmptyReagents : public InvalidReaction {
        private:
            std::string message;
        public:
            EmptyReagents(
                    const ChemicalSystem* chemical_system,
                    const Reaction* invalid_reaction);
 
            const char* what() const noexcept override {
                return message.c_str();
            }
    };
 
    class MissingProducedSpeciesInReaction : public InvalidReaction {
        private:
            std::string message;
        public:
            MissingProducedSpeciesInReaction(
                    const ChemicalSystem* chemical_system,
                    const Reaction* invalid_reaction);
 
            const char* what() const noexcept override {
                return message.c_str();
            }
    };
 
    class TooManyProducedSpeciesInReaction : public InvalidReaction {
        private:
            std::string message;
 
        public:
            TooManyProducedSpeciesInReaction(
                    const ChemicalSystem* chemical_system,
                    const Reaction* invalid_reaction);
            const char* what() const noexcept override {
                return message.c_str();
            }
    };
 
    class Reaction {
        private:
            std::string name;
            std::size_t index;
            double K;
            double log_K;
            std::vector<Reagent> reagents;
 
        public:
            Reaction(
                    const std::string& name, std::size_t index, double log_K,
                    const std::vector<Reagent>& reagents
                    )
                : name(name), index(index), K(std::pow(10, log_K)), log_K(log_K), reagents(reagents) {
                }
 
            const std::string& getName() const {
                return name;
            }
 
            std::size_t getIndex() const {
                return index;
            }
 
            double getK() const {
                return K;
            }
 
            double getLogK() const {
                return log_K;
            }
 
            const std::vector<Reagent>& getReagents() const {
                return reagents;
            }
    };
 
}
#endif /*CHEMMISOL_REACTION_H*/