EquilibriumOptions.hpp

// Reaktoro is a unified framework for modeling chemically reactive systems.
//
// Copyright (C) 2014-2018 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/Optimization/OptimumMethod.hpp>
#include <Reaktoro/Optimization/OptimumOptions.hpp>
#include <Reaktoro/Optimization/NonlinearSolver.hpp>
 
namespace Reaktoro {
 
enum class GibbsHessian
{
    Exact,
 
    ExactDiagonal,
 
    Approximation,
 
    ApproximationDiagonal,
};
 
struct SmartEquilibriumOptions
{
    double reltol = 1.0;
 
    double abstol = 1e-14;
};
 
struct EquilibriumOptions
{
    EquilibriumOptions();
 
    EquilibriumOptions(const char* str);
 
    double epsilon = 1e-20;
 
    bool warmstart = true;
 
    GibbsHessian hessian = GibbsHessian::ApproximationDiagonal;
 
    OptimumMethod method = OptimumMethod::IpNewton;
 
    OptimumOptions optimum;
 
    NonlinearOptions nonlinear;
 
    SmartEquilibriumOptions smart;
};
 
} // namespace Reaktoro