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libmultiscale/src/md/lammps/stress_hook.hh
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stress_hook.hh
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/**
* @file stress_hook.hh
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
* @author Jaehyun Cho <jaehyun.cho@epfl.ch>
*
* @date Mon Oct 28 19:23:14 2013
*
* @brief LAMMPS hook to recompute stress
*
* @section LICENSE
*
* Copyright INRIA and CEA
*
* The LibMultiScale is a C++ parallel framework for the multiscale
* coupling methods dedicated to material simulations. This framework
* provides an API which makes it possible to program coupled simulations
* and integration of already existing codes.
*
* This Project was initiated in a collaboration between INRIA Futurs Bordeaux
* within ScAlApplix team and CEA/DPTA Ile de France.
* The project is now continued at the Ecole Polytechnique Fédérale de Lausanne
* within the LSMS/ENAC laboratory.
*
* This software is governed by the CeCILL-C license under French law and
* abiding by the rules of distribution of free software. You can use,
* modify and/ or redistribute the software under the terms of the CeCILL-C
* license as circulated by CEA, CNRS and INRIA at the following URL
* "http://www.cecill.info".
*
* As a counterpart to the access to the source code and rights to copy,
* modify and redistribute granted by the license, users are provided only
* with a limited warranty and the software's author, the holder of the
* economic rights, and the successive licensors have only limited
* liability.
*
* In this respect, the user's attention is drawn to the risks associated
* with loading, using, modifying and/or developing or reproducing the
* software by the user in light of its specific status of free software,
* that may mean that it is complicated to manipulate, and that also
* therefore means that it is reserved for developers and experienced
* professionals having in-depth computer knowledge. Users are therefore
* encouraged to load and test the software's suitability as regards their
* requirements in conditions enabling the security of their systems and/or
* data to be ensured and, more generally, to use and operate it in the
* same conditions as regards security.
*
* The fact that you are presently reading this means that you have had
* knowledge of the CeCILL-C license and that you accept its terms.
*
*/
#ifndef __LIBMULTISCALE_STRESS_HOOK_HH__
#define __LIBMULTISCALE_STRESS_HOOK_HH__
/* -------------------------------------------------------------------------- */
#include "lm_common.hh"
/* -------------------------------------------------------------------------- */
//LAMMPS includes
#include "compute_stress_atom.h"
#include "comm.h"
#include "pair.h"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
class StressHookLammps {
/* ------------------------------------------------------------------------ */
/* Constructors/Destructors */
/* ------------------------------------------------------------------------ */
public:
~StressHookLammps();
StressHookLammps(UInt kinetic_flag, LAMMPS_NS::LAMMPS * lmp);
/* ------------------------------------------------------------------------ */
/* Methods */
/* ------------------------------------------------------------------------ */
bool Computed();
void ComputeStress();
/* ------------------------------------------------------------------------ */
/* Accessors */
/* ------------------------------------------------------------------------ */
Real & stress(UInt i, UInt j){
return lammps_stress->stress[i][j];
}
/* ------------------------------------------------------------------------ */
/* Class Members */
/* ------------------------------------------------------------------------ */
private:
bool computed;
UInt time;
LAMMPS_NS::ComputeStressAtom * lammps_stress;
LAMMPS_NS::LAMMPS * lammps_object;
};
/* -------------------------------------------------------------------------- */
__END_LIBMULTISCALE__
#endif /* __LIBMULTISCALE_STRESS_HOOK_HH__ */
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