103 lines
2.8 KiB
C++
103 lines
2.8 KiB
C++
// clang-format off
|
|
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, 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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#include "compute_sph_t_atom.h"
|
|
#include <cstring>
|
|
#include "atom.h"
|
|
#include "update.h"
|
|
#include "modify.h"
|
|
#include "comm.h"
|
|
#include "memory.h"
|
|
#include "error.h"
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
ComputeSPHTAtom::ComputeSPHTAtom(LAMMPS *lmp, int narg, char **arg) :
|
|
Compute(lmp, narg, arg)
|
|
{
|
|
if (narg != 3)
|
|
error->all(FLERR,"Number of arguments for compute sph/t/atom command != 3");
|
|
if ((atom->esph_flag != 1) || (atom->cv_flag != 1))
|
|
error->all(FLERR,"Compute sph/t/atom command requires atom_style sph");
|
|
|
|
peratom_flag = 1;
|
|
size_peratom_cols = 0;
|
|
|
|
nmax = 0;
|
|
tvector = nullptr;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
ComputeSPHTAtom::~ComputeSPHTAtom()
|
|
{
|
|
memory->sfree(tvector);
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void ComputeSPHTAtom::init()
|
|
{
|
|
|
|
int count = 0;
|
|
for (int i = 0; i < modify->ncompute; i++)
|
|
if (strcmp(modify->compute[i]->style,"meso/t/atom") == 0) count++;
|
|
if (count > 1 && comm->me == 0)
|
|
error->warning(FLERR,"More than one compute meso/t/atom");
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void ComputeSPHTAtom::compute_peratom()
|
|
{
|
|
invoked_peratom = update->ntimestep;
|
|
|
|
// grow tvector array if necessary
|
|
|
|
if (atom->nmax > nmax) {
|
|
memory->sfree(tvector);
|
|
nmax = atom->nmax;
|
|
tvector = (double *) memory->smalloc(nmax*sizeof(double),"tvector/atom:tvector");
|
|
vector_atom = tvector;
|
|
}
|
|
|
|
double *esph = atom->esph;
|
|
double *cv = atom->cv;
|
|
int *mask = atom->mask;
|
|
int nlocal = atom->nlocal;
|
|
|
|
for (int i = 0; i < nlocal; i++) {
|
|
if (mask[i] & groupbit) {
|
|
if (cv[i] > 0.0) {
|
|
tvector[i] = esph[i] / cv[i];
|
|
}
|
|
}
|
|
else {
|
|
tvector[i] = 0.0;
|
|
}
|
|
}
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
memory usage of local atom-based array
|
|
------------------------------------------------------------------------- */
|
|
|
|
double ComputeSPHTAtom::memory_usage()
|
|
{
|
|
double bytes = (double)nmax * sizeof(double);
|
|
return bytes;
|
|
}
|