137 lines
3.7 KiB
C++
137 lines
3.7 KiB
C++
/* ----------------------------------------------------------------------
|
|
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 "mpi.h"
|
|
#include "compute_erotate_sphere.h"
|
|
#include "atom.h"
|
|
#include "atom_vec.h"
|
|
#include "update.h"
|
|
#include "force.h"
|
|
#include "domain.h"
|
|
#include "group.h"
|
|
#include "error.h"
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
#define INERTIA 0.4 // moment of inertia for sphere
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
ComputeERotateSphere::ComputeERotateSphere(LAMMPS *lmp, int narg, char **arg) :
|
|
Compute(lmp, narg, arg)
|
|
{
|
|
if (narg != 3) error->all("Illegal compute erotate/sphere command");
|
|
|
|
scalar_flag = 1;
|
|
extscalar = 1;
|
|
|
|
// error checks
|
|
|
|
if (!atom->omega_flag)
|
|
error->all("Compute erotate/sphere requires atom attribute omega");
|
|
if (!atom->radius_flag && !atom->avec->shape_type)
|
|
error->all("Compute erotate/sphere requires atom attribute "
|
|
"radius or shape");
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void ComputeERotateSphere::init()
|
|
{
|
|
int i,itype;
|
|
|
|
// if shape used, check that all particles are spherical
|
|
// point particles are allowed
|
|
|
|
if (atom->radius == NULL) {
|
|
double **shape = atom->shape;
|
|
int *type = atom->type;
|
|
int *mask = atom->mask;
|
|
int nlocal = atom->nlocal;
|
|
|
|
for (i = 0; i < nlocal; i++)
|
|
if (mask[i] & groupbit) {
|
|
itype = type[i];
|
|
if (shape[itype][0] != shape[itype][1] ||
|
|
shape[itype][0] != shape[itype][2])
|
|
error->one("Compute erotate/sphere requires "
|
|
"spherical particle shapes");
|
|
}
|
|
}
|
|
|
|
pfactor = 0.5 * force->mvv2e * INERTIA;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
double ComputeERotateSphere::compute_scalar()
|
|
{
|
|
int i,itype;
|
|
|
|
invoked_scalar = update->ntimestep;
|
|
|
|
double **omega = atom->omega;
|
|
double *radius = atom->radius;
|
|
double *rmass = atom->rmass;
|
|
double *mass = atom->mass;
|
|
double **shape = atom->shape;
|
|
int *mask = atom->mask;
|
|
int *type = atom->type;
|
|
int nlocal = atom->nlocal;
|
|
|
|
// sum rotational energy for each particle
|
|
// point particles will not contribute due to radius or shape = 0
|
|
|
|
double erotate = 0.0;
|
|
|
|
if (radius) {
|
|
if (rmass) {
|
|
for (i = 0; i < nlocal; i++)
|
|
if (mask[i] & groupbit)
|
|
erotate += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
|
|
omega[i][2]*omega[i][2]) * radius[i]*radius[i]*rmass[i];
|
|
} else {
|
|
for (i = 0; i < nlocal; i++)
|
|
if (mask[i] & groupbit) {
|
|
itype = type[i];
|
|
erotate += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
|
|
omega[i][2]*omega[i][2]) *
|
|
radius[i]*radius[i]*mass[itype];
|
|
}
|
|
}
|
|
|
|
} else {
|
|
if (rmass) {
|
|
for (i = 0; i < nlocal; i++)
|
|
if (mask[i] & groupbit) {
|
|
itype = type[i];
|
|
erotate += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
|
|
omega[i][2]*omega[i][2]) *
|
|
shape[itype][0]*shape[itype][0]*rmass[i];
|
|
}
|
|
} else {
|
|
for (i = 0; i < nlocal; i++)
|
|
if (mask[i] & groupbit) {
|
|
itype = type[i];
|
|
erotate += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
|
|
omega[i][2]*omega[i][2]) *
|
|
shape[itype][0]*shape[itype][0]*mass[itype];
|
|
}
|
|
}
|
|
}
|
|
|
|
MPI_Allreduce(&erotate,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
|
|
scalar *= pfactor;
|
|
return scalar;
|
|
}
|