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