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compute_temp_partial.cpp
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Sat, Aug 10, 11:08

compute_temp_partial.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 "mpi.h"
#include "stdlib.h"
#include "compute_temp_partial.h"
#include "atom.h"
#include "force.h"
#include "modify.h"
#include "fix.h"
#include "group.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeTempPartial::ComputeTempPartial(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 6) error->all("Illegal compute temp/partial command");
xflag = atoi(arg[3]);
yflag = atoi(arg[4]);
zflag = atoi(arg[5]);
scalar_flag = vector_flag = 1;
size_vector = 6;
extensive = 0;
tempflag = 1;
vector = new double[6];
}
/* ---------------------------------------------------------------------- */
ComputeTempPartial::~ComputeTempPartial()
{
delete [] vector;
}
/* ---------------------------------------------------------------------- */
void ComputeTempPartial::init()
{
fix_dof = 0;
for (int i = 0; i < modify->nfix; i++)
fix_dof += modify->fix[i]->dof(igroup);
recount();
}
/* ---------------------------------------------------------------------- */
void ComputeTempPartial::recount()
{
double natoms = group->count(igroup);
dof = (xflag+yflag+zflag) * natoms;
dof -= extra_dof + fix_dof;
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
}
/* ---------------------------------------------------------------------- */
double ComputeTempPartial::compute_scalar()
{
double **v = atom->v;
double *mass = atom->mass;
double *rmass = atom->rmass;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double t = 0.0;
if (mass) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
t += (xflag*v[i][0]*v[i][0] + yflag*v[i][1]*v[i][1] +
zflag*v[i][2]*v[i][2]) * mass[type[i]];
} else {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
t += (xflag*v[i][0]*v[i][0] + yflag*v[i][1]*v[i][1] +
zflag*v[i][2]*v[i][2]) * rmass[i];
}
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) recount();
scalar *= tfactor;
return scalar;
}
/* ---------------------------------------------------------------------- */
void ComputeTempPartial::compute_vector()
{
int i;
double **v = atom->v;
double *mass = atom->mass;
double *rmass = atom->rmass;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double massone,t[6];
for (i = 0; i < 6; i++) t[i] = 0.0;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (mass) massone = mass[type[i]];
else massone = rmass[i];
t[0] += massone * xflag*v[i][0]*v[i][0];
t[1] += massone * yflag*v[i][1]*v[i][1];
t[2] += massone * zflag*v[i][2]*v[i][2];
t[3] += massone * xflag*yflag*v[i][0]*v[i][1];
t[4] += massone * xflag*zflag*v[i][0]*v[i][2];
t[5] += massone * yflag*zflag*v[i][1]*v[i][2];
}
MPI_Allreduce(&t,&vector,6,MPI_DOUBLE,MPI_SUM,world);
for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
}

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