Species.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/StringList.hpp>
#include <Reaktoro/Common/Types.hpp>
#include <Reaktoro/Core/AggregateState.hpp>
#include <Reaktoro/Core/ChemicalFormula.hpp>
#include <Reaktoro/Core/ElementalComposition.hpp>
#include <Reaktoro/Core/FormationReaction.hpp>
#include <Reaktoro/Core/SpeciesThermoProps.hpp>
#include <Reaktoro/Core/StandardThermoModel.hpp>
#include <Reaktoro/Core/StandardThermoProps.hpp>
 
namespace Reaktoro {
 
class Species
{
public:
    struct Attribs
    {
        String name;
 
        String formula;
 
        String substance;
 
        ElementalComposition elements;
 
        double charge = 0.0;
 
        AggregateState aggregate_state = AggregateState::Undefined;
 
        FormationReaction formation_reaction;
 
        StandardThermoModel std_thermo_model;
 
        Strings tags;
    };
 
    Species();
 
    explicit Species(const String& formula);
 
    explicit Species(const Attribs& attribs);
 
    auto clone() const -> Species;
 
    auto withName(String name) const -> Species;
 
    auto withFormula(String formula) const -> Species;
 
    auto withSubstance(String substance) const -> Species;
 
    auto withElements(ElementalComposition elements) const -> Species;
 
    auto withCharge(double charge) const -> Species;
 
    auto withAggregateState(AggregateState option) const -> Species;
 
    auto withFormationReaction(const FormationReaction& reaction) const -> Species;
 
    auto withStandardGibbsEnergy(real const& G0) const -> Species;
 
    auto withStandardThermoModel(const StandardThermoModel& model) const -> Species;
 
    auto withTags(const StringList& tags) const -> Species;
 
    auto withAttachedData(Any data) const -> Species;
 
    auto name() const -> String;
 
    auto formula() const -> ChemicalFormula;
 
    auto repr() const -> String;
 
    auto substance() const -> String;
 
    auto elements() const -> const ElementalComposition&;
 
    auto charge() const -> double;
 
    auto aggregateState() const -> AggregateState;
 
    auto reaction() const -> const FormationReaction&;
 
    auto standardThermoModel() const -> const StandardThermoModel&;
 
    auto tags() const -> const Strings&;
 
    auto attachedData() const -> const Any&;
 
    auto molarMass() const -> double;
 
    auto standardThermoProps(real T, real P) const -> StandardThermoProps;
 
    auto props(real T, real P) const -> SpeciesThermoProps;
 
    auto props(real T, Chars unitT, real P, Chars unitP) const -> SpeciesThermoProps;
 
private:
    struct Impl;
 
    SharedPtr<Impl> pimpl;
};
 
auto operator<(const Species& lhs, const Species& rhs) -> bool;
 
auto operator==(const Species& lhs, const Species& rhs) -> bool;
 
} // namespace Reaktoro
 
// Custom specialization of std::hash for Reaktoro::Species
namespace std {
 
template<>
struct hash<Reaktoro::Species>
{
    std::size_t operator()(const Reaktoro::Species& s) const noexcept
    {
        return std::hash<std::string>{}(s.name());
    }
};
 
} // namespace std