106 lines
3.1 KiB
C++
106 lines
3.1 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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 "mpi.h"
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#include "compute_erotate_sphere.h"
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#include "atom.h"
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#include "force.h"
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#include "domain.h"
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#include "group.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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#define INVOKED_SCALAR 1
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#define INERTIA 0.4 // moment of inertia for sphere
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/* ---------------------------------------------------------------------- */
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ComputeERotateSphere::ComputeERotateSphere(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg)
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{
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if (narg != 3) error->all("Illegal compute erotate/sphere command");
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if (!atom->omega_flag)
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error->all("Compute erotate/sphere requires atom attribute omega");
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scalar_flag = 1;
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extscalar = 1;
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inertia = new double[atom->ntypes+1];
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}
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/* ---------------------------------------------------------------------- */
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ComputeERotateSphere::~ComputeERotateSphere()
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{
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delete [] inertia;
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}
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/* ---------------------------------------------------------------------- */
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void ComputeERotateSphere::init()
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{
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pfactor = 0.5 * force->mvv2e * INERTIA;
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if (atom->mass && !atom->shape)
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error->all("Compute erotate/sphere requires atom attribute shape");
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if (!atom->mass && (!atom->radius_flag || !atom->rmass_flag))
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error->all("Compute erotate/sphere requires atom attributes radius, rmass");
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if (atom->mass) {
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double *mass = atom->mass;
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double **shape = atom->shape;
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for (int i = 1; i <= atom->ntypes; i++) {
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if (shape[i][0] != shape[i][1] || shape[i][0] != shape[i][2])
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error->all("Compute erotate/sphere requires spherical particle shapes");
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inertia[i] = 0.25*shape[i][0]*shape[i][0] * mass[i];
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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double ComputeERotateSphere::compute_scalar()
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{
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invoked |= INVOKED_SCALAR;
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double **omega = atom->omega;
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double *radius = atom->radius;
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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 erotate = 0.0;
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if (mass) {
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit)
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erotate += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
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omega[i][2]*omega[i][2]) * inertia[type[i]];
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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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erotate += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
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omega[i][2]*omega[i][2]) * radius[i]*radius[i]*rmass[i];
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}
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MPI_Allreduce(&erotate,&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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