GlobalOptions.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/Equilibrium/EquilibriumOptions.hpp>
#include <Reaktoro/Equilibrium/EquilibriumPath.hpp>
#include <Reaktoro/Kinetics/KineticOptions.hpp>
#include <Reaktoro/Kinetics/KineticPath.hpp>
 
namespace Reaktoro {
namespace global {
 
struct InterpolationOptions
{
    std::string temperature_units = "celsius";
 
    std::string pressure_units = "bar";
 
    std::vector<double> temperatures;
 
    std::vector<double> pressures;
};
 
struct ExceptionOptions
{
    bool enforce_temperature_bounds = false;
 
    bool enforce_pressure_bounds = false;
};
 
struct DatabaseOptions
{
    bool exclude_species_with_missing_data = true;
};
 
struct AqueousOptions
{
    struct HKF
    {
        double ionic_strength_limit = 6.0;
    };
 
    struct DebyeHuckel
    {
        double ionic_strength_limit = 6.0;
    };
 
    HKF hkf;
 
    DebyeHuckel debye_huckel;
};
 
struct GlobalOptions
{
    EquilibriumOptions equilibrium;
 
    EquilibriumPathOptions equilibriumpath;
 
    KineticOptions kinetics;
 
    InterpolationOptions interpolation;
 
    ExceptionOptions exception;
 
    DatabaseOptions database;
 
    AqueousOptions aqueous;
};
 
extern GlobalOptions options;
 
} // namespace global
} // namespace Reaktoro