69 lines
1.9 KiB
C++
69 lines
1.9 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "compute_ke.h"
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#include "atom.h"
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#include "error.h"
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#include "force.h"
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#include "update.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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ComputeKE::ComputeKE(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
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{
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if (narg != 3) error->all(FLERR, "Illegal compute ke command");
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scalar_flag = 1;
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extscalar = 1;
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}
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/* ---------------------------------------------------------------------- */
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void ComputeKE::init()
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{
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pfactor = 0.5 * force->mvv2e;
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}
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/* ---------------------------------------------------------------------- */
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double ComputeKE::compute_scalar()
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{
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invoked_scalar = update->ntimestep;
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double **v = atom->v;
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double *rmass = atom->rmass;
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double *mass = atom->mass;
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int *mask = atom->mask;
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int *type = atom->type;
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int nlocal = atom->nlocal;
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double ke = 0.0;
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if (rmass) {
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit)
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ke += rmass[i] * (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]);
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} else {
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit)
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ke += mass[type[i]] * (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]);
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}
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MPI_Allreduce(&ke, &scalar, 1, MPI_DOUBLE, MPI_SUM, world);
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scalar *= pfactor;
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return scalar;
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}
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