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lammps/src/fix_read_restart.cpp
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fix_read_restart.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, 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 <stdlib.h>
#include "fix_read_restart.h"
#include "atom.h"
#include "memory.h"
#include "force.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixReadRestart::FixReadRestart(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
nextra = force->inumeric(FLERR,arg[3]);
int nfix = force->inumeric(FLERR,arg[4]);
// perform initial allocation of atom-based array
// register with Atom class
count = NULL;
extra = NULL;
grow_arrays(atom->nmax);
atom->add_callback(0);
// extra = copy of atom->extra
double **atom_extra = atom->extra;
int nlocal = atom->nlocal;
int i,j,m;
for (i = 0; i < nlocal; i++) {
m = 0;
for (j = 0; j < nfix; j++) m += static_cast<int> (atom_extra[i][m]);
count[i] = m;
for (j = 0; j < m; j++) extra[i][j] = atom_extra[i][j];
}
}
/* ---------------------------------------------------------------------- */
FixReadRestart::~FixReadRestart()
{
// unregister callback to this fix from Atom class
atom->delete_callback(id,0);
// delete locally stored arrays
memory->destroy(count);
memory->destroy(extra);
}
/* ---------------------------------------------------------------------- */
int FixReadRestart::setmask()
{
int mask = 0;
return mask;
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double FixReadRestart::memory_usage()
{
double bytes = atom->nmax*nextra * sizeof(double);
bytes += atom->nmax * sizeof(int);
return bytes;
}
/* ----------------------------------------------------------------------
allocate atom-based array
------------------------------------------------------------------------- */
void FixReadRestart::grow_arrays(int nmax)
{
memory->grow(count,nmax,"read_restart:count");
memory->grow(extra,nmax,nextra,"read_restart:extra");
}
/* ----------------------------------------------------------------------
copy values within local atom-based array
------------------------------------------------------------------------- */
void FixReadRestart::copy_arrays(int i, int j, int delflag)
{
count[j] = count[i];
for (int m = 0; m < count[i]; m++) extra[j][m] = extra[i][m];
}
/* ----------------------------------------------------------------------
pack values in local atom-based array for exchange with another proc
------------------------------------------------------------------------- */
int FixReadRestart::pack_exchange(int i, double *buf)
{
buf[0] = count[i];
for (int m = 0; m < count[i]; m++) buf[m+1] = extra[i][m];
return count[i]+1;
}
/* ----------------------------------------------------------------------
unpack values in local atom-based array from exchange with another proc
------------------------------------------------------------------------- */
int FixReadRestart::unpack_exchange(int nlocal, double *buf)
{
count[nlocal] = static_cast<int> (buf[0]);
for (int m = 0; m < count[nlocal]; m++) extra[nlocal][m] = buf[m+1];
return count[nlocal]+1;
}
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