Species.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 <map>
#include <memory>
#include <string>
#include <vector>
 
// Reaktoro includes
#include <Reaktoro/Math/Matrix.hpp>
#include <Reaktoro/Common/ThermoScalar.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class Element;
 
class Species
{
public:
    Species();
 
    auto setName(std::string name) -> void;
 
    auto setFormula(std::string formula) -> void;
 
    auto setElements(const std::map<Element, double>& elements) -> void;
 
    auto numElements() const -> unsigned;
 
    auto name() const -> std::string;
 
    auto formula() const -> std::string;
 
    auto elements() const -> const std::map<Element, double>&;
 
    auto molarMass() const -> double;
 
    auto charge() const -> double;
 
    auto elementCoefficient(std::string element) const -> double;
 
private:
    struct Impl;
 
    std::shared_ptr<Impl> pimpl;
};
 
auto operator<(const Species& lhs, const Species& rhs) -> bool;
 
auto operator==(const Species& lhs, const Species& rhs) -> bool;
 
} // namespace Reaktoro