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epot_hook.hh
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rLIBMULTISCALE LibMultiScale
epot_hook.hh
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/**
* @file epot_hook.hh
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
*
* @date Mon Apr 29 18:04:29 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/>.
*
*/
#ifndef __LIBMULTISCALE_EPOT_HOOK_HH__
#define __LIBMULTISCALE_EPOT_HOOK_HH__
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
/* -------------------------------------------------------------------------- */
class
EpotHookLammps
{
/* ------------------------------------------------------------------------ */
/* Constructors/Destructors */
/* ------------------------------------------------------------------------ */
public
:
EpotHookLammps
(
LAMMPS_NS
::
LAMMPS
*
lmp
);
~
EpotHookLammps
();
/* ------------------------------------------------------------------------ */
/* Methods */
/* ------------------------------------------------------------------------ */
bool
isComputed
();
void
computeEpot
();
void
forceBackup
();
void
forceRestore
();
Real
epot
(
UInt
i
);
/* ------------------------------------------------------------------------ */
/* Class Members */
/* ------------------------------------------------------------------------ */
private
:
bool
computed
;
UInt
time
;
LAMMPS_NS
::
LAMMPS
*
lammps_object
;
std
::
vector
<
Real
>
force_backup
;
};
/* -------------------------------------------------------------------------- */
__END_LIBMULTISCALE__
#endif
/* __LIBMULTISCALE_EPOT_HOOK_HH__ */
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