ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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dpd.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 * Routines to use DPD as thermostat or pair force @cite soddemann03a
26 *
27 * Implementation in @ref dpd.cpp.
28 */
29
30#include "config/config.hpp"
31
32#ifdef DPD
33
34#include "BoxGeometry.hpp"
35#include "Particle.hpp"
36#include "thermostat.hpp"
37
38#include <utils/Vector.hpp>
39
40// Forward declaration
41namespace boost::mpi {
42class communicator;
43}
44
45struct IA_parameters;
46
47void dpd_init(double kT, double time_step);
48
50dpd_pair_force(Particle const &p1, Particle const &p2, DPDThermostat const &dpd,
51 BoxGeometry const &box_geo, IA_parameters const &ia_params,
52 Utils::Vector3d const &d, double dist, double dist2);
53Utils::Vector9d dpd_stress(boost::mpi::communicator const &comm);
54
55#endif // DPD
Vector implementation and trait types for boost qvm interoperability.
Communicator communicator
This file contains the defaults for ESPResSo.
void dpd_init(double kT, double time_step)
Definition dpd.cpp:63
Utils::Vector9d dpd_stress(boost::mpi::communicator const &comm)
Viscous stress tensor of the DPD interaction.
Definition dpd.cpp:174
Utils::Vector3d dpd_pair_force(Particle const &p1, Particle const &p2, DPDThermostat const &dpd, BoxGeometry const &box_geo, IA_parameters const &ia_params, Utils::Vector3d const &d, double dist, double dist2)
Definition dpd.cpp:102
Thermostat for dissipative particle dynamics.
Parameters for non-bonded interactions.
Struct holding all information for one particle.
Definition Particle.hpp:395