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libmultiscale/src/md/lammps/stress_hook.cc
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stress_hook.cc
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/**
* @file stress_hook.cc
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
*
* @date Mon Oct 28 19:23:14 2013
*
* @brief LAMMPS hook to recompute stress
*
* @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 "stress_hook.hh"
#include "lammps_common.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
StressHookLammps::~StressHookLammps(){
if (lammps_stress)
delete lammps_stress;
lammps_stress = NULL;
}
/* -------------------------------------------------------------------------- */
StressHookLammps::StressHookLammps(UInt kinetic_flag, LAMMPS_NS::LAMMPS * lmp){
computed=false;
time = 0;
char arg0[10]="1";
char arg1[10]="all";
char arg2[10]="atom";
char arg3[10];
if (kinetic_flag) strcpy(arg3,"ke");
else strcpy(arg3,"pair");
char * args[]={arg0,arg1,arg2,arg3};
lammps_object = lmp;
lammps_stress = new LAMMPS_NS::ComputeStressAtom(lammps_object,4,args);
}
/* -------------------------------------------------------------------------- */
bool StressHookLammps::Computed(){
return ((time == current_step) && computed==true);
}
/* -------------------------------------------------------------------------- */
void StressHookLammps::ComputeStress(){
DUMP("Asking Lammps to compute stress for all atoms",DBG_MESSAGE);
UInt nall;
if (lammps_object->force->newton) nall = lammps_object->atom->nlocal + lammps_object->atom->nghost;
else nall = lammps_object->atom->nlocal;
Real **f = lammps_object->atom->f;
for (UInt i = 0; i < nall; i++) {
f[i][0] = 0.0;
f[i][1] = 0.0;
f[i][2] = 0.0;
}
int sav = lammps_object->update->vflag_atom;
lammps_object->update->vflag_atom = lammps_object->update->ntimestep;
lammps_object->force->pair->compute(0,4);
lammps_object->comm->reverse_comm();
lammps_stress->compute_peratom();
lammps_object->update->vflag_atom = sav;
computed = true;
time = current_step;
}
/* -------------------------------------------------------------------------- */
__END_LIBMULTISCALE__
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