Database.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/Types.hpp>
#include <Reaktoro/Core/ElementList.hpp>
#include <Reaktoro/Core/Reaction.hpp>
#include <Reaktoro/Core/SpeciesList.hpp>
 
namespace Reaktoro {
 
class Database
{
public:
    static auto fromFile(String const& path) -> Database;
 
    static auto fromEmbeddedFile(String const& path) -> Database;
 
    static auto fromContents(String const& text) -> Database;
 
    static auto fromStringYAML(String const& text) -> Database;
 
    static auto fromStringJSON(String const& text) -> Database;
 
    static auto fromStream(std::istream& stream) -> Database;
 
    static auto local(String const& path) -> Database;
 
    static auto embedded(String const& path) -> Database;
 
    Database();
 
    Database(Database const& other);
 
    Database(Vec<Element> const& elements, Vec<Species> const& species);
 
    explicit Database(Vec<Species> const& species);
 
    ~Database();
 
    auto operator=(Database other) -> Database&;
 
    auto clear() -> void;
 
    auto addElement(Element const& element) -> void;
 
    auto addSpecies(Species const& species) -> void;
 
    auto addSpecies(Vec<Species> const& species) -> void;
 
    auto attachData(Any const& data) -> void;
 
    auto extend(Database const& other) -> void;
 
    auto extendWithDatabase(Database const& other) -> void;
 
    auto extendWithFile(String const& path) -> void;
 
    auto elements() const -> ElementList const&;
 
    auto species() const -> SpeciesList const&;
 
    auto speciesWithAggregateState(AggregateState option) const -> SpeciesList;
 
    auto element(String const& symbol) const -> Element const&;
 
    auto species(String const& name) const -> Species const&;
 
    auto reaction(String const& equation) const -> Reaction;
 
    auto attachedData() const -> Any const&;
 
private:
    struct Impl;
 
    Ptr<Impl> pimpl;
};
 
} // namespace Reaktoro