EquilibriumOptions.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
 
// Optima includes
#include <Optima/Options.hpp>
 
namespace Reaktoro {
 
enum class GibbsHessian
{
    Exact,
 
    PartiallyExact,
 
    Approx,
 
    ApproxDiagonal,
};
 
struct EquilibriumOptions
{
    Optima::Options optima;
 
    double epsilon = 1e-16;
 
    double logarithm_barrier_factor = 1.0;
 
    bool warmstart = true;
 
    bool use_ideal_activity_models = false;
 
    GibbsHessian hessian = GibbsHessian::PartiallyExact;
};
 
} // namespace Reaktoro