109 lines
3.2 KiB
C++
109 lines
3.2 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: James Larentzos (U.S. Army Research Laboratory)
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------------------------------------------------------------------------- */
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#include <math.h>
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#include <string.h>
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#include <stdlib.h>
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#include "compute_dpd_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 "domain.h"
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#include "group.h"
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#include "memory.h"
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#include "error.h"
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#include "comm.h"
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#include <vector>
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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ComputeDpdAtom::ComputeDpdAtom(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg), dpdAtom(NULL)
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{
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if (narg != 3) error->all(FLERR,"Illegal compute dpd/atom command");
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peratom_flag = 1;
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size_peratom_cols = 4;
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nmax = 0;
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if (atom->dpd_flag != 1) error->all(FLERR,"compute dpd requires atom_style with internal temperature and energies (e.g. dpd)");
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}
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/* ---------------------------------------------------------------------- */
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ComputeDpdAtom::~ComputeDpdAtom()
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{
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memory->destroy(dpdAtom);
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}
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/* ---------------------------------------------------------------------- */
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void ComputeDpdAtom::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,"dpd/atom") == 0) count++;
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if (count > 1 && comm->me == 0)
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error->warning(FLERR,"More than one compute dpd/atom command");
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}
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/* ----------------------------------------------------------------------
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gather compute vector data from other nodes
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------------------------------------------------------------------------- */
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void ComputeDpdAtom::compute_peratom()
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{
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invoked_peratom = update->ntimestep;
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double *uCond = atom->uCond;
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double *uMech = atom->uMech;
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double *uChem = atom->uChem;
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double *dpdTheta = atom->dpdTheta;
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int nlocal = atom->nlocal;
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int *mask = atom->mask;
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if (nlocal > nmax) {
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memory->destroy(dpdAtom);
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nmax = atom->nmax;
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memory->create(dpdAtom,nmax,size_peratom_cols,"dpd/atom:dpdAtom");
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array_atom = dpdAtom;
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}
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for (int i = 0; i < nlocal; i++){
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if (mask[i] & groupbit){
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dpdAtom[i][0] = uCond[i];
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dpdAtom[i][1] = uMech[i];
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dpdAtom[i][2] = uChem[i];
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dpdAtom[i][3] = dpdTheta[i];
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}
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}
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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 ComputeDpdAtom::memory_usage()
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{
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double bytes = size_peratom_cols * nmax * sizeof(double);
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return bytes;
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}
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