Reaktoro 
A unified framework for modeling chemically reactive systems
EquilibriumOptions.hpp
1 // Reaktoro is a unified framework for modeling chemically reactive systems.
2 //
3 // Copyright (C) 2014-2015 Allan Leal
4 //
5 // This program is free software: you can redistribute it and/or modify
6 // it under the terms of the GNU General Public License as published by
7 // the Free Software Foundation, either version 3 of the License, or
8 // (at your option) any later version.
9 //
10 // This program is distributed in the hope that it will be useful,
11 // but WITHOUT ANY WARRANTY; without even the implied warranty of
12 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13 // GNU General Public License for more details.
14 //
15 // You should have received a copy of the GNU General Public License
16 // along with this program. If not, see <http://www.gnu.org/licenses/>.
17 
18 #pragma once
19 
20 // Reaktoro includes
21 #include <Reaktoro/Optimization/OptimumMethod.hpp>
22 #include <Reaktoro/Optimization/OptimumOptions.hpp>
23 #include <Reaktoro/Optimization/NonlinearSolver.hpp>
24 
25 namespace Reaktoro {
26 
28 enum class GibbsHessian
29 {
31  Exact,
32 
35 
38 
41 };
42 
45 {
48 
50  EquilibriumOptions(const char* str);
51 
55  double epsilon = 1e-20;
56 
64  bool warmstart = true;
65 
68 
70  OptimumMethod method = OptimumMethod::IpNewton;
71 
74 
77 };
78 
79 } // namespace Reaktoro
OptimumMethod
The method used for the optimisation calculationss.
Definition: OptimumMethod.hpp:23
OptimumOptions optimum
The options for the optimisation calculation.
Definition: EquilibriumOptions.hpp:73
The options for the equilibrium calculations.
Definition: EquilibriumOptions.hpp:44
The Hessian of the Gibbs energy function is H = d(ln(x))/dn, where x is the molar fractions of the sp...
NonlinearOptions nonlinear
The options for the nonlinear solver.
Definition: EquilibriumOptions.hpp:76
GibbsHessian
The options for the description of the Hessian of the Gibbs energy function.
Definition: EquilibriumOptions.hpp:28
A type that describes the options of a optimisation calculation.
Definition: OptimumOptions.hpp:186
The Hessian of the Gibbs energy function is H = diag(d(ln(x))/dn), where x is the molar fractions of ...
A type that describes the options for the solution of a non-linear problem.
Definition: NonlinearSolver.hpp:94
The Hessian of the Gibbs energy function is H = H(exact).
The Hessian of the Gibbs energy function is H = diag(H(exact)).
The namespace containing all components of the Reaktoro library.
Definition: ChemicalScalar.hpp:24