/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   https://www.lammps.org/, Sandia National Laboratories
   LAMMPS development team: developers@lammps.org

   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 "compute_ke.h"

#include "atom.h"
#include "error.h"
#include "force.h"
#include "update.h"

using namespace LAMMPS_NS;

/* ---------------------------------------------------------------------- */

ComputeKE::ComputeKE(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
{
  if (narg != 3) error->all(FLERR, "Illegal compute ke command");

  scalar_flag = 1;
  extscalar = 1;
}

/* ---------------------------------------------------------------------- */

void ComputeKE::init()
{
  pfactor = 0.5 * force->mvv2e;
}

/* ---------------------------------------------------------------------- */

double ComputeKE::compute_scalar()
{
  invoked_scalar = update->ntimestep;

  double **v = atom->v;
  double *rmass = atom->rmass;
  double *mass = atom->mass;
  int *mask = atom->mask;
  int *type = atom->type;
  int nlocal = atom->nlocal;

  double ke = 0.0;

  if (rmass) {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit)
        ke += rmass[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 += mass[type[i]] * (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]);
  }

  MPI_Allreduce(&ke, &scalar, 1, MPI_DOUBLE, MPI_SUM, world);
  scalar *= pfactor;
  return scalar;
}
