ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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integrate.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#pragma once
23
24/** \file
25 * Molecular dynamics integrator.
26 *
27 * Implementation in \ref integrate.cpp.
28 */
29
30#include "config/config.hpp"
31
32#include "PropagationMode.hpp"
33
34#ifdef WALBERLA
35#include <string>
36
37#include <utils/Vector.hpp>
38#endif
39
40/** \name Integrator error codes */
41/**@{*/
42#define INTEG_ERROR_RUNTIME -1
43#define INTEG_ERROR_SIGINT -2
44/**@}*/
45
46/** \name Integrator flags */
47/**@{*/
48/// recalculate forces unconditionally (mostly used for timing)
49#define INTEG_REUSE_FORCES_NEVER -1
50/// recalculate forces only if @ref Propagation::recalc_forces is set
51#define INTEG_REUSE_FORCES_CONDITIONALLY 0
52/// do not recalculate forces (mostly when reading checkpoints with forces)
53#define INTEG_REUSE_FORCES_ALWAYS 1
54/**@}*/
55
56#ifdef WALBERLA
57void walberla_tau_sanity_checks(std::string method, double tau,
58 double time_step);
59void walberla_agrid_sanity_checks(std::string method,
60 Utils::Vector3d const &geo_left,
61 Utils::Vector3d const &geo_right,
62 Utils::Vector3d const &lattice_left,
63 Utils::Vector3d const &lattice_right,
64 double agrid);
65#endif // WALBERLA
Vector implementation and trait types for boost qvm interoperability.
This file contains the defaults for ESPResSo.
void walberla_agrid_sanity_checks(std::string method, Utils::Vector3d const &geo_left, Utils::Vector3d const &geo_right, Utils::Vector3d const &lattice_left, Utils::Vector3d const &lattice_right, double agrid)
void walberla_tau_sanity_checks(std::string method, double tau, double time_step)