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epot_hook.cc
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Mon, Sep 9, 03:44
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rLIBMULTISCALE LibMultiScale
epot_hook.cc
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/**
* @file epot_hook.cc
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
*
* @date Fri May 10 14:59:01 2013
*
* @brief LAMMPS hook to recompute potential energy
*
* @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 "lammps.h"
#include "force.h"
#include "pair.h"
#include "atom.h"
#include "modify.h"
#include "atom_vec.h"
#include <vector>
#include "epot_hook.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
/* -------------------------------------------------------------------------- */
EpotHookLammps
::
EpotHookLammps
(
LAMMPS_NS
::
LAMMPS
*
lmp
){
computed
=
false
;
time
=
0
;
lammps_object
=
lmp
;
}
/* -------------------------------------------------------------------------- */
EpotHookLammps
::~
EpotHookLammps
(){
}
/* -------------------------------------------------------------------------- */
bool
EpotHookLammps
::
isComputed
(){
return
((
time
==
current_step
)
&&
computed
==
true
);
}
/* -------------------------------------------------------------------------- */
void
EpotHookLammps
::
computeEpot
(){
forceBackup
();
DUMP
(
"Asking Lammps to delete force for atoms"
,
DBG_INFO
);
if
(
lammps_object
->
modify
->
n_pre_force
)
lammps_object
->
modify
->
pre_force
(
0
);
DUMP
(
"Asking Lammps to compute epot for atoms"
,
DBG_INFO
);
lammps_object
->
force
->
pair
->
compute
(
2
,
0
);
if
(
lammps_object
->
modify
->
n_post_force
)
lammps_object
->
modify
->
post_force
(
0
);
computed
=
true
;
time
=
current_step
;
forceRestore
();
}
/* -------------------------------------------------------------------------- */
void
EpotHookLammps
::
forceBackup
(){
UInt
nlocal
=
lammps_object
->
atom
->
nlocal
;
Real
**
f
=
lammps_object
->
atom
->
f
;
force_backup
.
resize
(
3
*
nlocal
);
for
(
UInt
i
=
0
;
i
<
nlocal
;
++
i
){
for
(
UInt
k
=
0
;
k
<
3
;
++
k
)
{
force_backup
[
i
*
3
+
k
]
=
f
[
i
][
k
];
}
}
}
/* -------------------------------------------------------------------------- */
void
EpotHookLammps
::
forceRestore
(){
UInt
nlocal
=
lammps_object
->
atom
->
nlocal
;
Real
**
f
=
lammps_object
->
atom
->
f
;
for
(
UInt
i
=
0
;
i
<
nlocal
;
++
i
){
for
(
UInt
k
=
0
;
k
<
3
;
++
k
)
{
f
[
i
][
k
]
=
force_backup
[
i
*
3
+
k
];
}
}
}
/* -------------------------------------------------------------------------- */
Real
EpotHookLammps
::
epot
(
UInt
i
){
return
lammps_object
->
force
->
pair
->
eatom
[
i
];
}
/* -------------------------------------------------------------------------- */
__END_LIBMULTISCALE__
/* -------------------------------------------------------------------------- */
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