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dumper_epot.cc
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Created
Mon, Sep 9, 15:09
Size
3 KB
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text/x-c++
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Wed, Sep 11, 15:09 (1 d, 23 h)
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Attached To
rLIBMULTISCALE LibMultiScale
dumper_epot.cc
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/**
* @file dumper_epot.cc
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
*
* @date Wed Jul 09 21:59:47 2014
*
* @brief This dumper outputs to a single file potential energy informations
*
* @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 "dumper_epot.hh"
#include "lib_md.hh"
#include "lib_dd.hh"
#include "lib_continuum.hh"
#include "filter.hh"
#include "compute_epot.hh"
#include "ref_point_data.hh"
#include "communicator.hh"
#include <fstream>
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
template
<
typename
Cont
>
void
DumperEPot
<
Cont
>::
dump
(
Cont
&
cont
){
static
const
UInt
Dim
=
Cont
::
Dim
;
ComputeEPot
<
Cont
>
compute
(
"computeEpot:"
+
this
->
getID
(),
Dim
);
compute
.
build
(
cont
);
Communicator
&
comm
=
Communicator
::
getCommunicator
();
CommGroup
group
=
cont
.
getCommGroup
();
UInt
myrank
=
comm
.
groupRank
(
lm_my_proc_id
,
group
);
if
(
myrank
==
0
){
std
::
string
filename
=
this
->
getBaseName
()
+
"_epot.plot"
;
std
::
ofstream
file
(
filename
.
c_str
(),
std
::
ios_base
::
app
);
file
<<
current_step
<<
" "
<<
compute
[
0
]
<<
std
::
endl
;
}
}
/* -------------------------------------------------------------------------- */
template
<
typename
Cont
>
void
DumperEPot
<
Cont
>::
init
(){
std
::
string
fname
=
this
->
getBaseName
()
+
"_epot.plot"
;
std
::
ofstream
file
(
fname
.
c_str
());
if
(
file
.
is_open
()
==
false
)
LM_FATAL
(
"Cannot open file "
<<
fname
<<
" for dumper epot : exit"
);
}
/* -------------------------------------------------------------------------- */
/* LMDESC EPOT
This dumper outputs to a single file potential energy informations. \\ \ \
The file takes the column-like format: \\ \ \
TimeStep \hspace{1cm} EPot
*/
/* LMEXAMPLE DUMPER epotmd EPOT INPUT md FREQ 100 PREFIX ./ */
/* LMHERITANCE dumper */
template
<
typename
Cont
>
void
DumperEPot
<
Cont
>::
declareParams
(){
Dumper
<
Cont
>::
declareParams
();
}
/* -------------------------------------------------------------------------- */
DECLARE_DUMPER_REF
(
DumperEPot
,
LIST_ATOM_MODEL
);
DECLARE_DUMPER_REF
(
DumperEPot
,
LIST_CONTINUUM_MODEL
);
DECLARE_DUMPER_REF
(
DumperEPot
,
LIST_DD_MODEL
);
DECLARE_DUMPER_REFPOINT
(
DumperEPot
);
DECLARE_DUMPER_GENERIC_MESH
(
DumperEPot
);
__END_LIBMULTISCALE__
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