lammps/src/fix_store_global.cpp

/* ----------------------------------------------------------------------
   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 "fix_store_global.h"

#include "comm.h"
#include "error.h"
#include "memory.h"

#include <cstring>

using namespace LAMMPS_NS;
using namespace FixConst;

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

FixStoreGlobal::FixStoreGlobal(LAMMPS *lmp, int narg, char **arg) :
    Fix(lmp, narg, arg), vstore(nullptr), astore(nullptr), rbuf(nullptr)
{
  if (narg != 5) error->all(FLERR, "Illegal fix STORE/GLOBAL command: incorrect number of args");

  // syntax: id group style n1 n2
  //   N2 = 1 is vector, N2 > 1 is array, no tensor allowed (yet)

  vecflag = arrayflag = 0;

  restart_global = 1;
  n1 = utils::inumeric(FLERR, arg[3], false, lmp);
  n2 = utils::inumeric(FLERR, arg[4], false, lmp);
  if (n1 <= 0 || n2 <= 0)
    error->all(FLERR, "Illegal fix STORE/GLOBAL dimension args: must be >0: {} {}", n1, n2);
  if (n2 == 1)
    vecflag = 1;
  else
    arrayflag = 1;
  nrow = n1;
  ncol = n2;

  vstore = nullptr;
  astore = nullptr;

  // allocate data struct and restart buffer rbuf

  if (vecflag)
    memory->create(vstore, n1, "fix/store:vstore");
  else if (arrayflag)
    memory->create(astore, n1, n2, "fix/store:astore");
  memory->create(rbuf, n1 * n2 + 2, "fix/store:rbuf");

  // zero the storage

  if (vecflag) {
    for (int i = 0; i < n1; i++) vstore[i] = 0.0;
  } else if (arrayflag) {
    for (int i = 0; i < n1; i++)
      for (int j = 0; j < n2; j++) astore[i][j] = 0.0;
  }
}

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

FixStoreGlobal::~FixStoreGlobal()
{
  memory->destroy(vstore);
  memory->destroy(astore);
  memory->destroy(rbuf);
}

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

int FixStoreGlobal::setmask()
{
  int mask = 0;
  return mask;
}

/* ----------------------------------------------------------------------
   reset size of global vector/array
   invoked by caller if size is unknown at time this fix is instantiated
   caller will do subsequent initialization
------------------------------------------------------------------------- */

void FixStoreGlobal::reset_global(int n1_caller, int n2_caller)
{
  memory->destroy(vstore);
  memory->destroy(astore);
  memory->destroy(rbuf);
  vstore = nullptr;
  astore = nullptr;

  vecflag = arrayflag = 0;
  if (n2_caller == 1)
    vecflag = 1;
  else
    arrayflag = 1;

  n1 = n1_caller;
  n2 = n2_caller;
  if (vecflag)
    memory->create(vstore, n1, "fix/store:vstore");
  else if (arrayflag)
    memory->create(astore, n1, n2, "fix/store:astore");
  memory->create(rbuf, n1 * n2 + 2, "fix/store:rbuf");
}

/* ----------------------------------------------------------------------
   write global vector/array to restart file
------------------------------------------------------------------------- */

void FixStoreGlobal::write_restart(FILE *fp)
{
  // fill rbuf with size and vector/array values

  rbuf[0] = n1;
  rbuf[1] = n2;
  if (vecflag)
    memcpy(&rbuf[2], vstore, n1 * sizeof(double));
  else if (arrayflag)
    memcpy(&rbuf[2], &astore[0][0], sizeof(double) * n1 * n2);

  int n = n1 * n2 + 2;
  if (comm->me == 0) {
    int size = n * sizeof(double);
    fwrite(&size, sizeof(int), 1, fp);
    fwrite(rbuf, sizeof(double), n, fp);
  }
}

/* ----------------------------------------------------------------------
   use global array from restart file to restart the Fix
------------------------------------------------------------------------- */

void FixStoreGlobal::restart(char *buf)
{
  // first 2 values in buf are vec/array sizes

  auto *dbuf = (double *) buf;
  int n1_restart = dbuf[0];
  int n2_restart = dbuf[1];

  // if size of vec/array has changed,
  //   means the restart file is setting size of vec or array and doing init
  //   because caller did not know size at time this fix was instantiated
  // reallocate vstore or astore accordingly

  if (n1 != n1_restart || n2 != n2_restart) {
    memory->destroy(vstore);
    memory->destroy(astore);
    memory->destroy(rbuf);
    vstore = nullptr;
    astore = nullptr;

    vecflag = arrayflag = 0;
    if (n2_restart == 1)
      vecflag = 1;
    else
      arrayflag = 1;
    n1 = n1_restart;
    n2 = n2_restart;
    if (vecflag)
      memory->create(vstore, n1, "fix/store:vstore");
    else if (arrayflag)
      memory->create(astore, n1, n2, "fix/store:astore");
    memory->create(rbuf, n1 * n2 + 2, "fix/store:rbuf");
  }

  int n = n1 * n2;
  if (vecflag)
    memcpy(vstore, &dbuf[2], n * sizeof(double));
  else if (arrayflag)
    memcpy(&astore[0][0], &dbuf[2], n * sizeof(double));
}

/* ----------------------------------------------------------------------
   memory usage of global data
------------------------------------------------------------------------- */

double FixStoreGlobal::memory_usage()
{
  return (double) n1 * n2 * sizeof(double);
}