Reactions.hpp

// Reaktoro is a unified framework for modeling chemically reactive systems.
//
// Copyright © 2014-2024 Allan Leal
//
// This library is free software; you can redistribute it and/or
// modify it under the terms of the GNU Lesser General Public
// License as published by the Free Software Foundation; either
// version 2.1 of the License, or (at your option) any later version.
//
// This library is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
// Lesser General Public License for more details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library. If not, see <http://www.gnu.org/licenses/>.
 
#pragma once
 
// Reaktoro includes
#include <Reaktoro/Common/TraitsUtils.hpp>
#include <Reaktoro/Common/Types.hpp>
#include <Reaktoro/Core/Reaction.hpp>
#include <Reaktoro/Core/ReactionRateModel.hpp>
 
namespace Reaktoro {
 
class Database;
class PhaseList;
class SpeciesList;
class SurfaceList;
 
struct ReactionGeneratorArgs
{
    Database const& database;
 
    SpeciesList const& species;
 
    PhaseList const& phases;
 
    SurfaceList const& surfaces;
};
 
using ReactionGenerator = Fn<Vec<Reaction>(ReactionGeneratorArgs args)>;
 
class GeneralReaction
{
public:
    GeneralReaction();
 
    explicit GeneralReaction(String const& equation);
 
    auto setName(String const& name) -> GeneralReaction&;
 
    auto setEquation(String const& equation) -> GeneralReaction&;
 
    auto setRateModel(ReactionRateModel const& model) -> GeneralReaction&;
 
    auto setRateModel(ReactionRateModelGenerator const& model_generator) -> GeneralReaction&;
 
    auto set(ReactionRateModelGenerator const& model_generator) -> GeneralReaction&;
 
    auto name() const -> String const&;
 
    auto equation() const -> String const&;
 
    auto rateModel() const -> ReactionRateModel const&;
 
    auto rateModelGenerator() const -> ReactionRateModelGenerator const&;
 
    auto operator()(ReactionGeneratorArgs args) const -> Reaction;
 
private:
    String reaction_name;
 
    String reaction_equation;
 
    ReactionRateModel rate_model;
 
    ReactionRateModelGenerator rate_model_generator;
};
 
class Reactions
{
public:
    Reactions();
 
    template<typename... ReactionConvertible>
    explicit Reactions(ReactionConvertible const&... reactions)
    {
        static_assert(sizeof...(reactions) > 0);
        addAux(reactions...);
    }
 
    template<typename T>
    auto add(T const& item) -> void
    {
        static_assert(
            isConvertible<T, Reaction> ||
            isConvertible<T, GeneralReaction> ||
            isConvertible<T, ReactionGenerator>);
 
        if constexpr(isConvertible<T, Reaction>)
        {
            reaction_generators.push_back([=](ReactionGeneratorArgs args) -> Vec<Reaction> { return { item }; }); // item is a Reaction object
        }
        else if constexpr(isConvertible<T, GeneralReaction>)
        {
            reaction_generators.push_back([=](ReactionGeneratorArgs args) -> Vec<Reaction> { return { item(args) }; }); // item is a GeneralReaction object; use operator()(ReactionGeneratorArgs) to convert to Reaction
        }
        else
        {
            reaction_generators.push_back(item); // item is already a ReactionGenerator
            errorif(!reaction_generators.back(), "Expecting an object in Reactions::add call that produces an initialized ReactionGenerator function object.");
        }
    }
 
    auto convert(ReactionGeneratorArgs args) const -> Vec<Reaction>;
 
private:
    Vec<ReactionGenerator> reaction_generators;
 
    template<typename Arg, typename... Args>
    auto addAux(const Arg& arg, const Args&... args) -> void
    {
        add(arg);
        if constexpr (sizeof...(Args) > 0)
            addAux(args...);
    }
};
 
} // namespace Reaktoro