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lammps/src/PERI/compute_plasticity_atom.cpp
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compute_plasticity_atom.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Rezwanur Rahman, John Foster (UTSA)
------------------------------------------------------------------------- */
#include <string.h>
#include "compute_plasticity_atom.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "comm.h"
#include "force.h"
#include "pair_peri_pmb.h"
#include "fix_peri_neigh.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputePlasticityAtom::
ComputePlasticityAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 3) error->all(FLERR,"Illegal compute plasticity/atom command");
if (!force->pair_match("peri/eps",1))
error->all(FLERR,"Compute plasticity/atom cannot be used "
"with this pair style");
peratom_flag = 1;
size_peratom_cols = 0;
nmax = 0;
plasticity = NULL;
}
/* ---------------------------------------------------------------------- */
ComputePlasticityAtom::~ComputePlasticityAtom()
{
memory->destroy(plasticity);
}
/* ---------------------------------------------------------------------- */
void ComputePlasticityAtom::init()
{
int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style,"plasticity/peri") == 0) count++;
if (count > 1 && comm->me == 0)
error->warning(FLERR,"More than one compute plasticity/atom");
// find associated PERI_NEIGH fix that must exist
ifix_peri = -1;
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"PERI_NEIGH") == 0) ifix_peri = i;
if (ifix_peri == -1)
error->all(FLERR,"Compute plasticity/atom requires Peridynamic pair style");
}
/* ---------------------------------------------------------------------- */
void ComputePlasticityAtom::compute_peratom()
{
invoked_peratom = update->ntimestep;
// grow damage array if necessary
if (atom->nmax > nmax) {
memory->destroy(plasticity);
nmax = atom->nmax;
memory->create(plasticity,nmax,"plasticity/atom:plasticity");
vector_atom = plasticity;
}
// extract plasticity for each atom in group
double *lambdaValue = ((FixPeriNeigh *) modify->fix[ifix_peri])->lambdaValue;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) plasticity[i] = lambdaValue[i];
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double ComputePlasticityAtom::memory_usage()
{
double bytes = nmax * sizeof(double);
return bytes;
}
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