ChemicalQuantity.hpp

// Reaktoro is a unified framework for modeling chemically reactive systems.
//
// Copyright (C) 2014-2018 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
 
// C++ includes
#include <memory>
#include <string>
 
// Reaktoro includes
#include <Reaktoro/Common/Index.hpp>
#include <Reaktoro/Common/ChemicalVector.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalProperties;
class ChemicalState;
class ChemicalSystem;
class ReactionSystem;
 
class ChemicalQuantity
{
public:
    using Function = std::function<double()>;
 
    ChemicalQuantity() = delete;
 
    explicit ChemicalQuantity(const ChemicalSystem& system);
 
    explicit ChemicalQuantity(const ReactionSystem& reactions);
 
    explicit ChemicalQuantity(const ChemicalState& state);
 
    virtual ~ChemicalQuantity() = default;
 
    auto system() const -> const ChemicalSystem&;
 
    auto reactions() const -> const ReactionSystem&;
 
    auto state() const -> const ChemicalState&;
 
    auto properties() const -> const ChemicalProperties&;
 
    auto rates() const -> const ChemicalVector&;
 
    auto tag() const -> double;
 
    auto update(const ChemicalState& state) -> ChemicalQuantity&;
 
    auto update(const ChemicalState& state, double t) -> ChemicalQuantity&;
 
    auto value(std::string str) const -> double;
 
    auto function(std::string str) const -> Function;
 
    auto operator()(std::string str) const -> double;
 
private:
    struct Impl;
 
    std::shared_ptr<Impl> pimpl;
};
 
} // namespace Reaktoro