ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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exclusions.hpp
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/*
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* Copyright (C) 2010-2022 The ESPResSo project
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* Copyright (C) 2002,2003,2004,2005,2006,2007,2008,2009,2010
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* Max-Planck-Institute for Polymer Research, Theory Group
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*
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* This file is part of ESPResSo.
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*
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* ESPResSo is free software: you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* ESPResSo is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program. If not, see <http://www.gnu.org/licenses/>.
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*/
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#ifndef ESPRESSO_EXCLUSIONS_HPP
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#define ESPRESSO_EXCLUSIONS_HPP
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#include "
config/config.hpp
"
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#include "
Particle.hpp
"
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#include <algorithm>
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#ifdef EXCLUSIONS
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/** Determine if the non-bonded interactions between @p p1 and @p p2 should be
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* calculated.
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*/
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inline
bool
do_nonbonded
(
Particle
const
&p1,
Particle
const
&p2) {
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/* check for particle 2 in particle 1's exclusion list. The exclusion list is
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* symmetric, so this is sufficient. */
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return
std::none_of(p1.
exclusions
().begin(), p1.
exclusions
().end(),
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[&p2](
int
id
) { return p2.id() == id; });
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}
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/** Remove exclusion from particle if possible */
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void
delete_exclusion
(
Particle
&p,
int
p_id);
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/** Insert an exclusion if not already set */
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void
add_exclusion
(
Particle
&p,
int
p_id);
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#endif
// EXCLUSIONS
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#endif
// ESPRESSO_EXCLUSIONS_HPP
Particle.hpp
config.hpp
This file contains the defaults for ESPResSo.
delete_exclusion
void delete_exclusion(Particle &p, int p_id)
Remove exclusion from particle if possible.
Definition
exclusions.cpp:41
do_nonbonded
bool do_nonbonded(Particle const &p1, Particle const &p2)
Determine if the non-bonded interactions between p1 and p2 should be calculated.
Definition
exclusions.hpp:35
add_exclusion
void add_exclusion(Particle &p, int p_id)
Insert an exclusion if not already set.
Definition
exclusions.cpp:34
Particle
Struct holding all information for one particle.
Definition
Particle.hpp:395
Particle::exclusions
Utils::compact_vector< int > & exclusions()
Definition
Particle.hpp:574
src
core
exclusions.hpp
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