dpd.hpp

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/*
 * Copyright (C) 2010-2022 The ESPResSo project
 * Copyright (C) 2002,2003,2004,2005,2006,2007,2008,2009,2010
 *   Max-Planck-Institute for Polymer Research, Theory Group
 *
 * This file is part of ESPResSo.
 *
 * ESPResSo is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * ESPResSo is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program.  If not, see <http://www.gnu.org/licenses/>.
 */
 
#pragma once
 
/** \file
 *  Routines to use DPD as thermostat or pair force @cite soddemann03a
 *
 *  Implementation in @ref dpd.cpp.
 */
 
#include "config/config.hpp"
 
#ifdef DPD
 
#include "BoxGeometry.hpp"
#include "Particle.hpp"
#include "thermostat.hpp"
 
#include <utils/Vector.hpp>
 
// Forward declaration
namespace boost::mpi {
class communicator;
}
 
struct IA_parameters;
 
void dpd_init(double kT, double time_step);
 
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);
Utils::Vector9d dpd_stress(boost::mpi::communicator const &comm);
/**
 * @brief Local contribution to the pressure tensor.
 * Needs to be rescaled by the box volume.
 */
Utils::Vector9d dpd_pressure_local();
 
#endif // DPD