Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F70526773
compute_ke_atom.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Sun, Jul 7, 08:10
Size
2 KB
Mime Type
text/x-c
Expires
Tue, Jul 9, 08:10 (2 d)
Engine
blob
Format
Raw Data
Handle
18504992
Attached To
rLAMMPS lammps
compute_ke_atom.cpp
View Options
/* ----------------------------------------------------------------------
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_ke_atom.h"
#include "atom.h"
#include "modify.h"
#include "comm.h"
#include "force.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeKEAtom::ComputeKEAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 3) error->all("Illegal compute ke/atom command");
peratom_flag = 1;
size_peratom = 0;
nmax = 0;
ke = NULL;
}
/* ---------------------------------------------------------------------- */
ComputeKEAtom::~ComputeKEAtom()
{
memory->sfree(ke);
}
/* ---------------------------------------------------------------------- */
void ComputeKEAtom::init()
{
int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style,"ke/atom") == 0) count++;
if (count > 1 && comm->me == 0)
error->warning("More than one compute ke/atom defined");
}
/* ---------------------------------------------------------------------- */
void ComputeKEAtom::compute_peratom()
{
// grow ke array if necessary
if (atom->nlocal > nmax) {
memory->sfree(ke);
nmax = atom->nmax;
ke = (double *) memory->smalloc(nmax*sizeof(double),"compute/ke/atom:ke");
scalar_atom = ke;
}
// compute kinetic energy for each atom in group
double mvv2e = force->mvv2e;
double **v = atom->v;
double *mass = atom->mass;
double *rmass = atom->rmass;
int *mask = atom->mask;
int *type = atom->type;
int nlocal = atom->nlocal;
if (mass)
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
ke[i] = 0.5 * mvv2e * mass[type[i]] *
(v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
}
}
else
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
ke[i] = 0.5 * mvv2e * rmass[i] *
(v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
}
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
int ComputeKEAtom::memory_usage()
{
int bytes = nmax * sizeof(double);
return bytes;
}
Event Timeline
Log In to Comment