ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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steepest_descent.hpp
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1/*
2 * Copyright (C) 2010-2022 The ESPResSo project
3 * Copyright (C) 2002,2003,2004,2005,2006,2007,2008,2009,2010
4 * Max-Planck-Institute for Polymer Research, Theory Group
5 *
6 * This file is part of ESPResSo.
7 *
8 * ESPResSo is free software: you can redistribute it and/or modify
9 * it under the terms of the GNU General Public License as published by
10 * the Free Software Foundation, either version 3 of the License, or
11 * (at your option) any later version.
12 *
13 * ESPResSo is distributed in the hope that it will be useful,
14 * but WITHOUT ANY WARRANTY; without even the implied warranty of
15 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
16 * GNU General Public License for more details.
17 *
18 * You should have received a copy of the GNU General Public License
19 * along with this program. If not, see <http://www.gnu.org/licenses/>.
20 */
21
22#ifndef CORE_INTEGRATORS_STEEPEST_DESCENT_HPP
23#define CORE_INTEGRATORS_STEEPEST_DESCENT_HPP
24
25#include "ParticleRange.hpp"
26
27/** Parameters for the steepest descent algorithm */
29 /** Maximal particle force
30 *
31 * If the maximal force experienced by particles in the system (in any
32 * direction) is inferior to this threshold, minimization stops.
33 */
34 double f_max;
35 /** Dampening constant */
36 double gamma;
37 /** Maximal particle displacement
38 *
39 * Maximal distance that a particle can travel during one integration step,
40 * in one direction.
41 */
43
45 double max_displacement);
46};
47
49
50/** Steepest descent integrator
51 * @return whether the maximum force/torque encountered is below the user
52 * limit @ref SteepestDescentParameters::f_max "f_max".
53 */
54bool steepest_descent_step(const ParticleRange &particles);
55
56#endif /* CORE_INTEGRATORS_STEEPEST_DESCENT_HPP */
A range of particles.
bool steepest_descent_step(const ParticleRange &particles)
Steepest descent integrator.
void register_integrator(SteepestDescentParameters const &obj)
Parameters for the steepest descent algorithm.
double gamma
Dampening constant.
double max_displacement
Maximal particle displacement.
double f_max
Maximal particle force.