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stimulation_berendsen.cc
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Mon, Aug 19, 20:17
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rLIBMULTISCALE LibMultiScale
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 "stimulation_berendsen.hh"
#include "compute_ekin.hh"
#include "lib_continuum.hh"
#include "lib_dd.hh"
#include "lib_md.hh"
#include "lm_common.hh"
#include "ref_point_data.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
template
<
typename
Cont
>
void
StimulationBerendsen
::
stimulate
(
Cont
&
cont
)
{
// constexpr UInt Dim = Cont::Dim;
ComputeEKin
compute_ekin
(
"ComputeEkin:"
+
this
->
getID
());
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
;
for
(
auto
&&
at
:
cont
)
{
DUMP
(
"procede a la stimulation de l'atome a la position "
<<
at
,
DBG_INFO
);
at
.
velocity
()
*=
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 */
void
StimulationBerendsen
::
declareParams
()
{
StimulationInterface
::
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
);
}
/* -------------------------------------------------------------------------- */
StimulationBerendsen
::
StimulationBerendsen
(
const
std
::
string
&
name
)
:
LMObject
(
name
)
{}
/* -------------------------------------------------------------------------- */
StimulationBerendsen
::~
StimulationBerendsen
()
{}
/* -------------------------------------------------------------------------- */
DECLARE_STIMULATION_MAKE_CALL
(
StimulationBerendsen
)
__END_LIBMULTISCALE__
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