lammps/src/compute_angmom_chunk.cpp

/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   https://www.lammps.org/, 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 "compute_angmom_chunk.h"

#include "atom.h"
#include "compute_chunk_atom.h"
#include "domain.h"
#include "error.h"
#include "memory.h"
#include "modify.h"
#include "update.h"

#include <cstring>

using namespace LAMMPS_NS;

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

ComputeAngmomChunk::ComputeAngmomChunk(LAMMPS *lmp, int narg, char **arg) :
    Compute(lmp, narg, arg), idchunk(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr),
    comall(nullptr), angmom(nullptr), angmomall(nullptr)
{
  if (narg != 4) error->all(FLERR, "Illegal compute angmom/chunk command");

  array_flag = 1;
  size_array_cols = 3;
  size_array_rows = 0;
  size_array_rows_variable = 1;
  extarray = 0;

  // ID of compute chunk/atom

  idchunk = utils::strdup(arg[3]);

  ComputeAngmomChunk::init();

  // chunk-based data

  nchunk = 1;
  maxchunk = 0;
  allocate();
}

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

ComputeAngmomChunk::~ComputeAngmomChunk()
{
  delete[] idchunk;
  memory->destroy(massproc);
  memory->destroy(masstotal);
  memory->destroy(com);
  memory->destroy(comall);
  memory->destroy(angmom);
  memory->destroy(angmomall);
}

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

void ComputeAngmomChunk::init()
{
  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
  if (!cchunk) error->all(FLERR, "Chunk/atom compute does not exist for compute angmom/chunk");
  if (strcmp(cchunk->style, "chunk/atom") != 0)
    error->all(FLERR, "Compute angmom/chunk does not use chunk/atom compute");
}

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

void ComputeAngmomChunk::compute_array()
{
  int i, index;
  double dx, dy, dz, massone;
  double unwrap[3];

  invoked_array = update->ntimestep;

  // compute chunk/atom assigns atoms to chunk IDs
  // extract ichunk index vector from compute
  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms

  nchunk = cchunk->setup_chunks();
  cchunk->compute_ichunk();
  int *ichunk = cchunk->ichunk;

  if (nchunk > maxchunk) allocate();
  size_array_rows = nchunk;

  // zero local per-chunk values

  for (i = 0; i < nchunk; i++) {
    massproc[i] = 0.0;
    com[i][0] = com[i][1] = com[i][2] = 0.0;
    angmom[i][0] = angmom[i][1] = angmom[i][2] = 0.0;
  }

  // compute COM for each chunk

  double **x = atom->x;
  int *mask = atom->mask;
  int *type = atom->type;
  imageint *image = atom->image;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int nlocal = atom->nlocal;

  for (i = 0; i < nlocal; i++)
    if (mask[i] & groupbit) {
      index = ichunk[i] - 1;
      if (index < 0) continue;
      if (rmass)
        massone = rmass[i];
      else
        massone = mass[type[i]];
      domain->unmap(x[i], image[i], unwrap);
      massproc[index] += massone;
      com[index][0] += unwrap[0] * massone;
      com[index][1] += unwrap[1] * massone;
      com[index][2] += unwrap[2] * massone;
    }

  MPI_Allreduce(massproc, masstotal, nchunk, MPI_DOUBLE, MPI_SUM, world);
  MPI_Allreduce(&com[0][0], &comall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world);

  for (i = 0; i < nchunk; i++) {
    if (masstotal[i] > 0.0) {
      comall[i][0] /= masstotal[i];
      comall[i][1] /= masstotal[i];
      comall[i][2] /= masstotal[i];
    }
  }

  // compute angmom for each chunk

  double **v = atom->v;

  for (i = 0; i < nlocal; i++)
    if (mask[i] & groupbit) {
      index = ichunk[i] - 1;
      if (index < 0) continue;
      domain->unmap(x[i], image[i], unwrap);
      dx = unwrap[0] - comall[index][0];
      dy = unwrap[1] - comall[index][1];
      dz = unwrap[2] - comall[index][2];
      if (rmass)
        massone = rmass[i];
      else
        massone = mass[type[i]];
      angmom[index][0] += massone * (dy * v[i][2] - dz * v[i][1]);
      angmom[index][1] += massone * (dz * v[i][0] - dx * v[i][2]);
      angmom[index][2] += massone * (dx * v[i][1] - dy * v[i][0]);
    }

  MPI_Allreduce(&angmom[0][0], &angmomall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world);
}

/* ----------------------------------------------------------------------
   lock methods: called by fix ave/time
   these methods insure vector/array size is locked for Nfreq epoch
     by passing lock info along to compute chunk/atom
------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
   increment lock counter
------------------------------------------------------------------------- */

void ComputeAngmomChunk::lock_enable()
{
  cchunk->lockcount++;
}

/* ----------------------------------------------------------------------
   decrement lock counter in compute chunk/atom, it if still exists
------------------------------------------------------------------------- */

void ComputeAngmomChunk::lock_disable()
{
  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
  if (cchunk) cchunk->lockcount--;
}

/* ----------------------------------------------------------------------
   calculate and return # of chunks = length of vector/array
------------------------------------------------------------------------- */

int ComputeAngmomChunk::lock_length()
{
  nchunk = cchunk->setup_chunks();
  return nchunk;
}

/* ----------------------------------------------------------------------
   set the lock from startstep to stopstep
------------------------------------------------------------------------- */

void ComputeAngmomChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep)
{
  cchunk->lock(fixptr, startstep, stopstep);
}

/* ----------------------------------------------------------------------
   unset the lock
------------------------------------------------------------------------- */

void ComputeAngmomChunk::unlock(Fix *fixptr)
{
  cchunk->unlock(fixptr);
}

/* ----------------------------------------------------------------------
   free and reallocate per-chunk arrays
------------------------------------------------------------------------- */

void ComputeAngmomChunk::allocate()
{
  memory->destroy(massproc);
  memory->destroy(masstotal);
  memory->destroy(com);
  memory->destroy(comall);
  memory->destroy(angmom);
  memory->destroy(angmomall);
  maxchunk = nchunk;
  memory->create(massproc, maxchunk, "angmom/chunk:massproc");
  memory->create(masstotal, maxchunk, "angmom/chunk:masstotal");
  memory->create(com, maxchunk, 3, "angmom/chunk:com");
  memory->create(comall, maxchunk, 3, "angmom/chunk:comall");
  memory->create(angmom, maxchunk, 3, "angmom/chunk:angmom");
  memory->create(angmomall, maxchunk, 3, "angmom/chunk:angmomall");
  array = angmomall;
}

/* ----------------------------------------------------------------------
   memory usage of local data
------------------------------------------------------------------------- */

double ComputeAngmomChunk::memory_usage()
{
  double bytes = (bigint) maxchunk * 2 * sizeof(double);
  bytes += (double) maxchunk * 2 * 3 * sizeof(double);
  bytes += (double) maxchunk * 2 * 3 * sizeof(double);
  return bytes;
}