ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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integrate.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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#pragma once
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/** \file
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* Molecular dynamics integrator.
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*
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* Implementation in \ref integrate.cpp.
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*/
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#include "
config/config.hpp
"
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#include "
PropagationMode.hpp
"
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#ifdef WALBERLA
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#include <string>
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#include <
utils/Vector.hpp
>
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#endif
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/** \name Integrator error codes */
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/**@{*/
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#define INTEG_ERROR_RUNTIME -1
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#define INTEG_ERROR_SIGINT -2
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/**@}*/
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/** \name Integrator flags */
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/**@{*/
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/// recalculate forces unconditionally (mostly used for timing)
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#define INTEG_REUSE_FORCES_NEVER -1
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/// recalculate forces only if @ref Propagation::recalc_forces is set
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#define INTEG_REUSE_FORCES_CONDITIONALLY 0
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/// do not recalculate forces (mostly when reading checkpoints with forces)
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#define INTEG_REUSE_FORCES_ALWAYS 1
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/**@}*/
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#ifdef WALBERLA
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void
walberla_tau_sanity_checks
(std::string method,
double
tau,
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double
time_step);
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void
walberla_agrid_sanity_checks
(std::string method,
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Utils::Vector3d
const
&geo_left,
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Utils::Vector3d
const
&geo_right,
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Utils::Vector3d
const
&lattice_left,
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Utils::Vector3d
const
&lattice_right,
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double
agrid);
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#endif
// WALBERLA
PropagationMode.hpp
Vector.hpp
Vector implementation and trait types for boost qvm interoperability.
Utils::Vector
Definition
Vector.hpp:48
config.hpp
This file contains the defaults for ESPResSo.
walberla_agrid_sanity_checks
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)
Definition
integrate.cpp:282
walberla_tau_sanity_checks
void walberla_tau_sanity_checks(std::string method, double tau, double time_step)
Definition
integrate.cpp:262
src
core
integrate.hpp
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