ElementalComposition.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/Element.hpp>
 
namespace Reaktoro {
 
class ElementalComposition
{
public:
    ElementalComposition();
 
    ElementalComposition(std::initializer_list<Pair<Element, double>> const& elements);
 
    ElementalComposition(Pairs<Element, double> const& elements);
 
    ElementalComposition(Pairs<String, double> const& elements);
 
    auto size() const -> Index;
 
    auto symbols() const -> Strings;
 
    auto coefficients() const -> Vec<double>;
 
    auto coefficient(const String& symbol) const -> double;
 
    auto molarMass() const -> double;
 
    auto repr() const -> String;
 
    operator Pairs<Element, double>() const;
 
    operator Pairs<String, double>() const;
 
    operator String() const;
 
private:
    Pairs<Element, double> m_elements;
 
    double m_molar_mass = {};
 
public:
    inline auto begin() const { return m_elements.begin(); }
 
    inline auto begin() { return m_elements.begin(); }
 
    inline auto end() const { return m_elements.end(); }
 
    inline auto end() { return m_elements.end(); }
};
 
auto operator!=(const ElementalComposition& l, const ElementalComposition& r) -> bool;
 
auto operator==(const ElementalComposition& l, const ElementalComposition& r) -> bool;
 
} // namespace Reaktoro