PhreeqcDatabase.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 <set>
#include <string>
 
// Reaktoro includes
#include <Reaktoro/Common/Index.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class Database;
class Element;
class AqueousSpecies;
class FluidSpecies;
using GaseousSpecies = FluidSpecies;
class MineralSpecies;
 
class PhreeqcDatabase
{
public:
    PhreeqcDatabase();
 
    explicit PhreeqcDatabase(std::string filename);
 
    auto load(std::string filename) -> void;
 
    auto numElements() const -> unsigned;
 
    auto numAqueousSpecies() const -> unsigned;
 
    auto numGaseousSpecies() const -> unsigned;
 
    auto numMineralSpecies() const -> unsigned;
 
    auto numMasterSpecies() const -> unsigned;
 
    auto numProductSpecies() const -> unsigned;
 
    auto element(Index index) const -> Element;
 
    auto elements() const -> const std::vector<Element>&;
 
    auto aqueousSpecies(Index index) const -> AqueousSpecies;
 
    auto aqueousSpecies(std::string name) const -> AqueousSpecies;
 
    auto aqueousSpecies() const -> const std::vector<AqueousSpecies>&;
 
    auto gaseousSpecies(Index index) const -> GaseousSpecies;
 
    auto gaseousSpecies(std::string name) const -> GaseousSpecies;
 
    auto gaseousSpecies() const -> const std::vector<GaseousSpecies>&;
 
    auto mineralSpecies(Index index) const -> MineralSpecies;
 
    auto mineralSpecies(std::string name) const -> MineralSpecies;
 
    auto containsAqueousSpecies(std::string name) const -> bool;
 
    auto containsGaseousSpecies(std::string name) const -> bool;
 
    auto containsMineralSpecies(std::string name) const -> bool;
 
    auto mineralSpecies() const -> const std::vector<MineralSpecies>&;
 
    auto masterSpecies() const -> std::set<std::string>;
 
    auto cross(const Database& master) -> Database;
 
private:
    struct Impl;
 
    std::shared_ptr<Impl> pimpl;
};
 
} // namespace Reaktoro