Reaktoro
A unified framework for modeling chemically reactive systems
OptimumSolver.hpp
1 // Reaktoro is a unified framework for modeling chemically reactive systems.
2 //
3 // Copyright (C) 2014-2018 Allan Leal
4 //
5 // This library is free software; you can redistribute it and/or
6 // modify it under the terms of the GNU Lesser General Public
7 // License as published by the Free Software Foundation; either
8 // version 2.1 of the License, or (at your option) any later version.
9 //
10 // This library 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 GNU
13 // Lesser General Public License for more details.
14 //
15 // You should have received a copy of the GNU Lesser General Public License
16 // along with this library. If not, see <http://www.gnu.org/licenses/>.
17 
18 #pragma once
19 
20 // C++ includes
21 #include <memory>
22 
23 // Reaktoro includes
24 #include <Reaktoro/Math/Matrix.hpp>
25 
26 namespace Reaktoro {
27 
28 // Forward declarations
29 struct OptimumOptions;
30 struct OptimumProblem;
31 struct OptimumResult;
32 struct OptimumSensitivity;
33 struct OptimumState;
34 enum class OptimumMethod;
35 
38 {
39 public:
41  OptimumSolver();
42 
45 
47  OptimumSolver(const OptimumSolver& other);
48 
50  virtual ~OptimumSolver();
51 
53  auto operator=(OptimumSolver other) -> OptimumSolver&;
54 
56  auto setMethod(OptimumMethod method) -> void;
57 
61  auto approximate(const OptimumProblem& problem, OptimumState& state) -> OptimumResult;
62 
67  auto approximate(const OptimumProblem& problem, OptimumState& state, const OptimumOptions& options) -> OptimumResult;
68 
72  auto solve(const OptimumProblem& problem, OptimumState& state) -> OptimumResult;
73 
78  auto solve(const OptimumProblem& problem, OptimumState& state, const OptimumOptions& options) -> OptimumResult;
79 
83  auto dxdp(const Vector& dgdp, const Vector& dbdp) -> Vector;
84 
85 private:
86  struct Impl;
87 
88  std::unique_ptr<Impl> pimpl;
89 };
90 
91 } // namespace Reaktoro
The friendly interface to all optimisation algorithms.
Definition: OptimumSolver.hpp:37
auto operator=(OptimumSolver other) -> OptimumSolver &
Assign a copy of an OptimumSolver instance.
Definition: OptimumSolver.cpp:204
auto dxdp(const Vector &dgdp, const Vector &dbdp) -> Vector
Return the sensitivity dx/dp of the solution x with respect to a vector of parameters p.
Definition: OptimumSolver.cpp:235
A type that describes the non-linear constrained optimisation problem.
Definition: OptimumProblem.hpp:48
OptimumSolver()
Construct a default OptimumSolver instance.
Definition: OptimumSolver.cpp:186
OptimumMethod
The method used for the optimisation calculationss.
Definition: OptimumMethod.hpp:23
auto approximate(const OptimumProblem &problem, OptimumState &state) -> OptimumResult
Find an initial guess for an optimisation problem.
Definition: OptimumSolver.cpp:215
The namespace containing all components of the Reaktoro library.
Definition: ChemicalScalar.hpp:24
A type that describes the options of a optimisation calculation.
Definition: OptimumOptions.hpp:186
A type that describes the state of an optimum solution.
Definition: OptimumState.hpp:28
A type that describes the result of an optimisation calculation.
Definition: OptimumResult.hpp:23
virtual ~OptimumSolver()
Destroy this OptimumSolver instance.
Definition: OptimumSolver.cpp:201
auto solve(const OptimumProblem &problem, OptimumState &state) -> OptimumResult
Solve an optimisation problem.
Definition: OptimumSolver.cpp:225
auto setMethod(OptimumMethod method) -> void
Set the optimisation method.
Definition: OptimumSolver.cpp:210