SpeciesList.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/ElementList.hpp>
#include <Reaktoro/Core/Species.hpp>
 
namespace Reaktoro {
 
class SpeciesList
{
public:
    SpeciesList();
 
    SpeciesList(std::initializer_list<Species> species);
 
    SpeciesList(const Vec<Species>& species);
 
    SpeciesList(const StringList& formulas);
 
    auto append(const Species& species) -> void;
 
    auto data() const -> const Vec<Species>&;
 
    auto empty() const -> bool;
 
    auto size() const -> Index;
 
    auto elements() const -> ElementList;
 
    auto operator[](Index i) const -> const Species&;
 
    auto operator[](Index i) -> Species&;
 
    auto find(const String& name) const -> Index;
 
    auto findWithName(const String& name) const -> Index;
 
    auto findWithFormula(const ChemicalFormula& formula) const -> Index;
 
    auto findWithSubstance(const String& substance) const -> Index;
 
    auto index(const String& name) const -> Index;
 
    auto indexWithName(const String& name) const -> Index;
 
    auto indexWithFormula(const ChemicalFormula& formula) const -> Index;
 
    auto indexWithSubstance(const String& substance) const -> Index;
 
    auto front() const -> Species const& { return m_species.front(); }
 
    auto back() const -> Species const& { return m_species.back(); }
 
    auto get(const String& name) const -> const Species&;
 
    auto getWithName(const String& name) const -> const Species&;
 
    auto getWithFormula(const ChemicalFormula& formula) const -> const Species&;
 
    auto getWithSubstance(const String substance) const -> const Species&;
 
    auto withNames(const StringList& names) const -> SpeciesList;
 
    auto withFormulas(const StringList& formulas) const -> SpeciesList;
 
    auto withSubstances(const StringList& substances) const -> SpeciesList;
 
    auto withAggregateState(AggregateState state) const -> SpeciesList;
 
    auto withCharge(real value) const -> SpeciesList;
 
    auto withTag(String tag) const -> SpeciesList;
 
    auto withoutTag(String tag) const -> SpeciesList;
 
    auto withTags(const StringList& tags) const -> SpeciesList;
 
    auto withoutTags(const StringList& tags) const -> SpeciesList;
 
    auto withElements(const StringList& symbols) const -> SpeciesList;
 
    auto withElementsOf(const StringList& formulas) const -> SpeciesList;
 
    operator Vec<Species>&();
 
    operator Vec<Species>const&() const;
 
private:
    Vec<Species> m_species;
 
public:
    template<typename InputIterator>
    SpeciesList(InputIterator begin, InputIterator end) : m_species(begin, end) {}
 
    auto begin() const { return m_species.begin(); }
 
    auto begin() { return m_species.begin(); }
 
    auto end() const { return m_species.end(); }
 
    auto end() { return m_species.end(); }
 
    auto push_back(const Species& species) -> void { append(species); }
 
    template<typename Iterator, typename InputIterator>
    auto insert(Iterator pos, InputIterator begin, InputIterator end) -> void { m_species.insert(pos, begin, end); }
 
    using value_type = Species;
};
 
auto operator+(const SpeciesList& a, const SpeciesList& b) -> SpeciesList;
 
} // namespace Reaktoro