ChemicalFormula.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>
 
namespace Reaktoro {
 
class ChemicalFormula
{
public:
    ChemicalFormula();
 
    ChemicalFormula(const char* formula);
 
    ChemicalFormula(String formula);
 
    ChemicalFormula(String formula, Pairs<String, double> symbols, double charge);
 
    auto str() const -> const String&;
 
    auto elements() const -> const Pairs<String, double>&;
 
    auto symbols() const -> Strings;
 
    auto coefficients() const -> Vec<double>;
 
    auto coefficient(const String& symbol) const -> double;
 
    auto charge() const -> double;
 
    auto molarMass() const -> double;
 
    auto equivalent(const ChemicalFormula& other) const -> bool;
 
    static auto equivalent(const ChemicalFormula& f1, const ChemicalFormula& f2) -> bool;
 
    operator String() const;
 
    operator Pairs<String, double>() const;
 
private:
    struct Impl;
 
    SharedPtr<Impl> pimpl;
};
 
auto operator<<(std::ostream& out, const ChemicalFormula& formula) -> std::ostream&;
 
auto operator<(const ChemicalFormula& lhs, const ChemicalFormula& rhs) -> bool;
 
auto operator==(const ChemicalFormula& lhs, const ChemicalFormula& rhs) -> bool;
 
} // namespace Reaktoro