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lammps/src/SHOCK/compute_vsum.cpp
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compute_vsum.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 "compute_vsum.h"
#include "atom.h"
#include "force.h"
#include "modify.h"
#include "fix.h"
#include "group.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeVsum::ComputeVsum(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 3) error->all("Illegal compute temp command");
scalar_flag = vector_flag = 1;
size_vector = 6;
extscalar = 0;
tempflag = 1;
vector = new double[6];
}
/* ---------------------------------------------------------------------- */
ComputeVsum::~ComputeVsum()
{
delete [] vector;
}
/* ---------------------------------------------------------------------- */
void ComputeVsum::init()
{
;
}
/* ---------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
double ComputeVsum::compute_scalar()
{
double **v = atom->v;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double t = 0.0;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) ;
}
}
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
return scalar;
}
/* ---------------------------------------------------------------------- */
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