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stimulation_berendsen.cc
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stimulation_berendsen.cc
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/**
* @file stimulation_berendsen.cc
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
*
* @date Wed Jul 09 21:59:47 2014
*
* @brief This stimulator applies a berendsen thermostat to maintain the temperature of atoms
*
* @section LICENSE
*
* Copyright (©) 2010-2011 EPFL (Ecole Polytechnique Fédérale de Lausanne)
* Laboratory (LSMS - Laboratoire de Simulation en Mécanique des Solides)
*
* LibMultiScale is free software: you can redistribute it and/or modify it under the
* terms of the GNU Lesser General Public License as published by the Free
* Software Foundation, either version 3 of the License, or (at your option) any
* later version.
*
* LibMultiScale 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 Lesser General Public License for more
* details.
*
* You should have received a copy of the GNU Lesser General Public License
* along with LibMultiScale. If not, see <http://www.gnu.org/licenses/>.
*
*/
/* -------------------------------------------------------------------------- */
#include "lm_common.hh"
#include "stimulation_berendsen.hh"
#include "lib_md.hh"
#include "lib_dd.hh"
#include "lib_continuum.hh"
#include "filter.hh"
#include "compute_ekin.hh"
#include "ref_point_data.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
template <typename Cont>
void StimulationBerendsen<Cont>::stimulate(Cont & cont, UInt stage) {
static const UInt Dim = Cont::Dim;
ComputeEKin<Cont> compute_ekin("ComputeEkin:"+this->getID(),Dim);
compute_ekin.build(cont);
Real T_ = compute_ekin.get(1);
Real alpha = sqrt(1.+1./tau*(temperature/T_-1));
if (alpha > 1.5) alpha = 1.5;
typename Cont::iterator it = cont.getIterator();
typedef typename Cont::Ref RefDof;
for (RefDof at = it.getFirst(); !it.end() ; at = it.getNext()) {
DUMP("procede a la stimulation de l'atome a la position " << at,DBG_INFO);
for (UInt i = 0; i < Dim; ++i)
at.velocity(i) *= alpha;
}
}
/* -------------------------------------------------------------------------- */
/* LMDESC BERENDSEN
This stimulator applies a berendsen thermostat to maintain the temperature of atoms
*/
/* LMHERITATE action_interface */
/* LMEXAMPLE STIMULATION reset BERENDSEN INPUT md TEMP 150 DAMP 100 */
template <typename _Input>
void StimulationBerendsen<_Input>::declareParams(){
Stimulation<_Input>::declareParams();
/* LMKEYWORD TEMP
Sets the desired temperature
*/
this->parseKeyword("TEMP",temperature);
/* LMKEYWORD DAMP
Sets the scaling strength (expressed in the units of time)
*/
this->parseKeyword("DAMP",tau);
}
/* -------------------------------------------------------------------------- */
DECLARE_STIMULATION(StimulationBerendsen,LIST_ATOM_MODEL)
DECLARE_STIMULATION(StimulationBerendsen,LIST_CONTINUUM_MODEL)
DECLARE_STIMULATION(StimulationBerendsen,LIST_DD_MODEL)
DECLARE_STIMULATION_REFPOINT(StimulationBerendsen)
DECLARE_STIMULATION_GENERIC_MESH(StimulationBerendsen)
__END_LIBMULTISCALE__

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