SmartEquilibriumSolver.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/HashUtils.hpp>
#include <Reaktoro/Common/Matrix.hpp>
#include <Reaktoro/Common/Types.hpp>
#include <Reaktoro/Core/ChemicalState.hpp>
#include <Reaktoro/Equilibrium/EquilibriumConditions.hpp>
#include <Reaktoro/Equilibrium/EquilibriumPredictor.hpp>
#include <Reaktoro/Equilibrium/EquilibriumSensitivity.hpp>
#include <Reaktoro/ODML/ClusterConnectivity.hpp>
#include <Reaktoro/ODML/PriorityQueue.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalProps;
class ChemicalState;
class ChemicalSystem;
class EquilibriumRestrictions;
class EquilibriumSpecs;
struct SmartEquilibriumOptions;
struct SmartEquilibriumResult;
 
class SmartEquilibriumSolver
{
public:
    explicit SmartEquilibriumSolver(ChemicalSystem const& system);
 
    explicit SmartEquilibriumSolver(EquilibriumSpecs const& specs);
 
    SmartEquilibriumSolver(SmartEquilibriumSolver const& other);
 
    ~SmartEquilibriumSolver();
 
    auto operator=(SmartEquilibriumSolver other) -> SmartEquilibriumSolver&;
 
    //=================================================================================================================
    //
    // CHEMICAL EQUILIBRIUM METHODS
    //
    //=================================================================================================================
 
    auto solve(ChemicalState& state) -> SmartEquilibriumResult;
 
    auto solve(ChemicalState& state, EquilibriumRestrictions const& restrictions) -> SmartEquilibriumResult;
 
    auto solve(ChemicalState& state, EquilibriumConditions const& conditions) -> SmartEquilibriumResult;
 
    auto solve(ChemicalState& state, EquilibriumConditions const& conditions, EquilibriumRestrictions const& restrictions) -> SmartEquilibriumResult;
 
    //=================================================================================================================
    //
    // CHEMICAL EQUILIBRIUM METHODS WITH SENSITIVITY CALCULATION
    //
    //=================================================================================================================
 
    auto solve(ChemicalState& state, EquilibriumSensitivity& sensitivity) -> SmartEquilibriumResult;
 
    auto solve(ChemicalState& state, EquilibriumSensitivity& sensitivity, EquilibriumRestrictions const& restrictions) -> SmartEquilibriumResult;
 
    auto solve(ChemicalState& state, EquilibriumSensitivity& sensitivity, EquilibriumConditions const& conditions) -> SmartEquilibriumResult;
 
    auto solve(ChemicalState& state, EquilibriumSensitivity& sensitivity, EquilibriumConditions const& conditions, EquilibriumRestrictions const& restrictions) -> SmartEquilibriumResult;
 
    //=================================================================================================================
    //
    // MISCELLANEOUS METHODS
    //
    //=================================================================================================================
 
    auto setOptions(SmartEquilibriumOptions const& options) -> void;
 
    struct Record
    {
        ChemicalState state;
 
        EquilibriumConditions conditions;
 
        EquilibriumSensitivity sensitivity;
 
        EquilibriumPredictor predictor;
    };
 
    struct Cluster
    {
        ArrayXl iprimary;
 
        Index label = 0;
 
        Deque<Record> records;
 
        PriorityQueue priority;
    };
 
    struct Cell
    {
        Deque<Cluster> clusters;
 
        ClusterConnectivity connectivity;
 
        PriorityQueue priority;
    };
 
    struct Grid
    {
        Map<Pair<long, long>, Cell> cells;
    };
 
private:
    struct Impl;
 
    Ptr<Impl> pimpl;
};
 
} // namespace Reaktoro