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compute_dilatation_atom.cpp
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Sat, Jun 8, 18:50

compute_dilatation_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_dilatation_atom.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "comm.h"
#include "force.h"
#include "pair.h"
#include "pair_peri_lps.h"
#include "pair_peri_pmb.h"
#include "pair_peri_ves.h"
#include "pair_peri_eps.h"
#include "fix_peri_neigh.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeDilatationAtom::
ComputeDilatationAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 3) error->all(FLERR,"Illegal compute Dilatation/atom command");
peratom_flag = 1;
size_peratom_cols = 0;
nmax = 0;
dilatation = NULL;
}
/* ---------------------------------------------------------------------- */
ComputeDilatationAtom::~ComputeDilatationAtom()
{
memory->destroy(dilatation);
}
/* ---------------------------------------------------------------------- */
void ComputeDilatationAtom::init()
{
int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style,"dilatation/peri") == 0) count++;
if (count > 1 && comm->me == 0)
error->warning(FLERR,"More than one compute dilatation/atom");
// check PD pair style
isPMB = isLPS = isVES = isEPS = 0;
if (force->pair_match("peri/pmb",1)) isPMB = 1;
if (force->pair_match("peri/lps",1)) isLPS = 1;
if (force->pair_match("peri/ves",1)) isVES = 1;
if (force->pair_match("peri/eps",1)) isEPS = 1;
if (isPMB)
error->all(FLERR,"Compute dilatation/atom cannot be used "
"with this pair style");
// find associated PERI_NEIGH fix that must exist
int 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 dilatation/atom requires Peridynamic pair style");
}
/* ---------------------------------------------------------------------- */
void ComputeDilatationAtom::compute_peratom()
{
invoked_peratom = update->ntimestep;
// grow dilatation array if necessary
if (atom->nmax > nmax) {
memory->destroy(dilatation);
nmax = atom->nmax;
memory->create(dilatation,nmax,"dilatation/atom:dilatation");
vector_atom = dilatation;
}
// extract dilatation for each atom in group
double *theta;
Pair *anypair = force->pair_match("peri",0);
if (isLPS) theta = ((PairPeriLPS *) anypair)->theta;
if (isVES) theta = ((PairPeriVES *) anypair)->theta;
if (isEPS) theta = ((PairPeriEPS *) anypair)->theta;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) dilatation[i] = theta[i];
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double ComputeDilatationAtom::memory_usage()
{
double bytes = nmax * sizeof(double);
return bytes;
}

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