Database.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>
#include <vector>
 
 
// Forward declarations for ThermoFun
namespace ThermoFun {
 
class Database;
 
} // namespace ThermoFun
 
namespace Reaktoro {
 
// Forward declarations
class Element;
class AqueousSpecies;
class FluidSpecies;
using GaseousSpecies = FluidSpecies;
using LiquidSpecies = FluidSpecies;
class MineralSpecies;
 
 
class Database
{
public:
    Database();
 
    explicit Database(std::string filename);
 
    explicit Database(const ThermoFun::Database& fundatabase);
 
    auto addElement(const Element& element) -> void;
 
    auto addAqueousSpecies(const AqueousSpecies& species) -> void;
 
    auto addGaseousSpecies(const GaseousSpecies& species) -> void;
 
    auto addLiquidSpecies(const LiquidSpecies& species) -> void;
 
    auto addMineralSpecies(const MineralSpecies& species) -> void;
 
    auto elements() const -> std::vector<Element>;
 
    auto aqueousSpecies() -> std::vector<AqueousSpecies>;
 
    auto aqueousSpecies(std::string name) const -> const AqueousSpecies&;
 
    auto gaseousSpecies() -> std::vector<GaseousSpecies>;
 
    auto gaseousSpecies(std::string name) const -> const GaseousSpecies&;
 
    auto liquidSpecies() -> std::vector<LiquidSpecies>;
 
    auto liquidSpecies(std::string name) const -> const LiquidSpecies&;
 
    auto mineralSpecies() -> std::vector<MineralSpecies>;
 
    auto mineralSpecies(std::string name) const -> const MineralSpecies&;
 
    auto containsAqueousSpecies(std::string species) const -> bool;
 
    auto containsGaseousSpecies(std::string species) const -> bool;
 
    auto containsLiquidSpecies(std::string species) const -> bool;
 
    auto containsMineralSpecies(std::string species) const -> bool;
 
    auto aqueousSpeciesWithElements(const std::vector<std::string>& elements) const -> std::vector<AqueousSpecies>;
 
    auto gaseousSpeciesWithElements(const std::vector<std::string>& elements) const -> std::vector<GaseousSpecies>;
 
    auto liquidSpeciesWithElements(const std::vector<std::string>& elements) const->std::vector<LiquidSpecies>;
 
    auto mineralSpeciesWithElements(const std::vector<std::string>& elements) const -> std::vector<MineralSpecies>;
 
private:
    struct Impl;
 
    std::shared_ptr<Impl> pimpl;
};
 
} // namespace Reaktoro