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lammps/src/PERI/compute_damage_atom.cpp
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compute_damage_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: Mike Parks (SNL)
------------------------------------------------------------------------- */
#include "string.h"
#include "compute_damage_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;
/* ---------------------------------------------------------------------- */
ComputeDamageAtom::ComputeDamageAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 3) error->all(FLERR,"Illegal compute damage/atom command");
peratom_flag = 1;
size_peratom_cols = 0;
nmax = 0;
damage = NULL;
}
/* ---------------------------------------------------------------------- */
ComputeDamageAtom::~ComputeDamageAtom()
{
memory->destroy(damage);
}
/* ---------------------------------------------------------------------- */
void ComputeDamageAtom::init()
{
int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style,"damage/peri") == 0) count++;
if (count > 1 && comm->me == 0)
error->warning(FLERR,"More than one compute damage/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 damage/atom requires peridynamic potential");
}
/* ---------------------------------------------------------------------- */
void ComputeDamageAtom::compute_peratom()
{
invoked_peratom = update->ntimestep;
// grow damage array if necessary
if (atom->nlocal > nmax) {
memory->destroy(damage);
nmax = atom->nmax;
memory->create(damage,nmax,"damage/atom:damage");
vector_atom = damage;
}
// compute damage for each atom in group
int nlocal = atom->nlocal;
int *mask = atom->mask;
double *vfrac = atom->vfrac;
double *vinter = ((FixPeriNeigh *) modify->fix[ifix_peri])->vinter;
int **partner = ((FixPeriNeigh *) modify->fix[ifix_peri])->partner;
int *npartner = ((FixPeriNeigh *) modify->fix[ifix_peri])->npartner;
int i,j,jj,jnum;
double damage_temp;
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
jnum = npartner[i];
damage_temp = 0.0;
for (jj = 0; jj < jnum; jj++) {
if (partner[i][jj] == 0) continue;
// look up local index of this partner particle
// skip if particle is "lost"
j = atom->map(partner[i][jj]);
if (j < 0) continue;
damage_temp += vfrac[j];
}
}
else damage_temp = vinter[i];
if (vinter[i] != 0.0) damage[i] = 1.0 - damage_temp/vinter[i];
else damage[i] = 0.0;
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double ComputeDamageAtom::memory_usage()
{
double bytes = nmax * sizeof(double);
return bytes;
}
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