ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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magnetostatics/scafacos_impl.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#include "config/config.hpp"
25
26#ifdef SCAFACOS_DIPOLES
27
29
31
32#include <scafacos/Dipoles.hpp>
33
34#include <boost/range/numeric.hpp>
35
36#include <vector>
37
38#if !defined(FCS_ENABLE_DIPOLES)
39#error \
40 "SCAFACOS_DIPOLES requires dipoles support in scafacos library (FCS_ENABLE_DIPOLES)."
41#endif
42
44 public ScafacosContext<::Scafacos::Dipoles> {
46 using DipolarScafacos::DipolarScafacos;
47 using ScafacosContext::ScafacosContext;
48
49 void update_particle_data() override;
50 void update_particle_forces() const override;
51
52 double long_range_energy() override {
54 run(dipoles, positions, fields, potentials);
55 return -0.5 * prefactor * boost::inner_product(dipoles, potentials, 0.0);
56 }
57
58 void add_long_range_forces() override {
60 run(dipoles, positions, fields, potentials);
62 }
63
64private:
65 /** Inputs */
66 std::vector<double> positions, dipoles;
67 /** Outputs */
68 std::vector<double> fields, potentials;
69};
70
71#endif // SCAFACOS_DIPOLES
ScafacosContext implements the interface of the ScaFaCoS bridge.
double prefactor
Magnetostatics prefactor.
This file contains the defaults for ESPResSo.
void update_particle_forces() const override