ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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exclusions.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#ifndef ESPRESSO_EXCLUSIONS_HPP
22#define ESPRESSO_EXCLUSIONS_HPP
23
24#include "config/config.hpp"
25
26#include "Particle.hpp"
27
28#include <algorithm>
29
30#ifdef EXCLUSIONS
31
32/** Determine if the non-bonded interactions between @p p1 and @p p2 should be
33 * calculated.
34 */
35inline bool do_nonbonded(Particle const &p1, Particle const &p2) {
36 /* check for particle 2 in particle 1's exclusion list. The exclusion list is
37 * symmetric, so this is sufficient. */
38 return std::none_of(p1.exclusions().begin(), p1.exclusions().end(),
39 [&p2](int id) { return p2.id() == id; });
40}
41
42/** Remove exclusion from particle if possible */
43void delete_exclusion(Particle &p, int p_id);
44
45/** Insert an exclusion if not already set */
46void add_exclusion(Particle &p, int p_id);
47
48#endif // EXCLUSIONS
49#endif // ESPRESSO_EXCLUSIONS_HPP
This file contains the defaults for ESPResSo.
void delete_exclusion(Particle &p, int p_id)
Remove exclusion from particle if possible.
bool do_nonbonded(Particle const &p1, Particle const &p2)
Determine if the non-bonded interactions between p1 and p2 should be calculated.
void add_exclusion(Particle &p, int p_id)
Insert an exclusion if not already set.
Struct holding all information for one particle.
Definition Particle.hpp:395
Utils::compact_vector< int > & exclusions()
Definition Particle.hpp:574