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compute_ekin_point.cc
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rLIBMULTISCALE LibMultiScale
compute_ekin_point.cc
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/**
* @file compute_ekin_point.cc
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
*
* @date Thu Sep 18 16:13:19 2014
*
* @brief This computes the kinetic energy of a set of DOFs
*
* @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 "lib_md.hh"
#include "lib_dd.hh"
#include "lib_continuum.hh"
#include "compute_ekin.hh"
#include "ref_point_data.hh"
#include "communicator.hh"
#include "units_converter.hh"
#include "units.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
template
<
typename
Cont
>
void
ComputeEKin
<
Cont
>::
build
(
Cont
&
cont
){
static
const
UInt
Dim
=
Cont
::
Dim
;
Real
computed_ekin
[
3
]
=
{
0
,
0
,
0
};
UInt
cpt
=
cont
.
nbElem
();
typename
Cont
::
iterator
it
=
cont
.
getIterator
();
typedef
typename
Cont
::
Ref
RefPoint
;
for
(
RefPoint
at
=
it
.
getFirst
();
!
it
.
end
();
at
=
it
.
getNext
())
{
Real
vel
[
Dim
];
at
.
getVelocities
(
vel
);
for
(
UInt
i
=
0
;
i
<
Dim
;
++
i
)
computed_ekin
[
i
]
+=
vel
[
i
]
*
vel
[
i
]
*
at
.
mass
();
}
for
(
UInt
i
=
0
;
i
<
Dim
;
++
i
){
computed_ekin
[
i
]
*=
0.5
*
code_unit_system
.
mvv2e
;
DUMP
(
"computed ekin["
<<
i
<<
"] = "
<<
computed_ekin
[
i
],
DBG_INFO
);
}
Communicator
&
comm
=
Communicator
::
getCommunicator
();
CommGroup
group
=
cont
.
getCommGroup
();
comm
.
allReduce
(
computed_ekin
,
Dim
,
group
,
"kinetic energy reduce"
,
OP_SUM
);
comm
.
allReduce
(
&
cpt
,
1
,
group
,
"kinetic energy counter reduce"
,
OP_SUM
);
Real
ekin
=
0.0
;
for
(
UInt
i
=
0
;
i
<
Dim
;
++
i
){
DUMP
(
"ekin["
<<
i
<<
"] = "
<<
computed_ekin
[
i
],
DBG_INFO
);
ekin
+=
computed_ekin
[
i
];
}
//compute temperature
UnitsConverter
unit
;
unit
.
setInUnits
(
code_unit_system
);
unit
.
setOutUnits
(
real_unit_system
);
unit
.
computeConversions
();
Real
T
=
2.
/
cpt
/
Dim
/
boltzmann
*
(
ekin
*
unit
.
getConversion
<
Energy
>
());
//convert the kinetic energies to the required unit systems
// unit.setOutUnits(this->unit_system);
// unit.computeConversions();
// ekin *= unit.getConversion<Energy>();
// for (UInt i = 0; i < Dim; ++i) computed_ekin[i] *= unit.getConversion<Energy>();
DUMP
(
"nb_points = "
<<
cpt
,
DBG_INFO
);
this
->
empty
();
Real
nb_points
=
static_cast
<
Real
>
(
cpt
);
this
->
add
(
nb_points
);
this
->
add
(
T
);
this
->
add
(
ekin
);
for
(
UInt
i
=
0
;
i
<
Dim
;
++
i
)
this
->
add
(
computed_ekin
[
i
]);
this
->
name_computed
.
clear
();
this
->
name_computed
.
push_back
(
"nbpoints"
);
this
->
name_computed
.
push_back
(
"Temp"
);
this
->
name_computed
.
push_back
(
"EKin"
);
this
->
name_computed
.
push_back
(
"EKin_x"
);
if
(
Dim
>
1
)
this
->
name_computed
.
push_back
(
"EKin_y"
);
if
(
Dim
==
3
)
this
->
name_computed
.
push_back
(
"EKin_z"
);
this
->
setDim
(
Dim
+
3
);
}
/* -------------------------------------------------------------------------- */
DECLARE_COMPUTE_REF
(
ComputeEKin
,
LIST_ATOM_MODEL
);
DECLARE_COMPUTE_REF
(
ComputeEKin
,
LIST_DD_MODEL
);
DECLARE_COMPUTE_REFPOINT
(
ComputeEKin
);
DECLARE_COMPUTE_GENERIC_MESH
(
ComputeEKin
);
__END_LIBMULTISCALE__
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