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compute_meso_t_atom.cpp
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Mon, Nov 11, 19:16

compute_meso_t_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.
------------------------------------------------------------------------- */
#include <string.h>
#include "compute_meso_t_atom.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "comm.h"
#include "force.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeMesoTAtom::ComputeMesoTAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 3) error->all(FLERR,"Number of arguments for compute meso/t/atom command != 3");
if ((atom->e_flag != 1) || (atom->cv_flag != 1))
error->all(FLERR,"Compute meso/t/atom command requires atom_style with both energy and heat capacity (e.g. meso)");
peratom_flag = 1;
size_peratom_cols = 0;
nmax = 0;
tvector = NULL;
}
/* ---------------------------------------------------------------------- */
ComputeMesoTAtom::~ComputeMesoTAtom()
{
memory->sfree(tvector);
}
/* ---------------------------------------------------------------------- */
void ComputeMesoTAtom::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 ComputeMesoTAtom::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 *e = atom->e;
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] = e[i] / cv[i];
}
}
else {
tvector[i] = 0.0;
}
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double ComputeMesoTAtom::memory_usage()
{
double bytes = nmax * sizeof(double);
return bytes;
}

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