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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 "string.h"
#include "fix_store.h"
#include "atom.h"
#include "memory.h"
#include "error.h"
#include "force.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
{
if (narg != 5) error->all(FLERR,"Illegal fix store command");
// syntax: id group style 0/1 nvalue
// 0/1 flag = not-store or store values in restart file
restart_peratom = force->inumeric(FLERR,arg[3]);
nvalues = force->inumeric(FLERR,arg[4]);
vecflag = 0;
if (nvalues == 1) vecflag = 1;
// perform initial allocation of atom-based array
// register with Atom class
vstore = NULL;
astore = NULL;
grow_arrays(atom->nmax);
atom->add_callback(0);
if (restart_peratom) atom->add_callback(1);
// zero the storage
// since may be exchanged before filled by caller
int nlocal = atom->nlocal;
if (vecflag)
for (int i = 0; i < nlocal; i++)
vstore[i] = 0.0;
else
for (int i = 0; i < nlocal; i++)
for (int j = 0; j < nvalues; j++)
astore[i][j] = 0.0;
}
/* ---------------------------------------------------------------------- */
FixStore::~FixStore()
{
// unregister callbacks to this fix from Atom class
atom->delete_callback(id,0);
if (restart_peratom) atom->delete_callback(id,1);
memory->destroy(vstore);
memory->destroy(astore);
}
/* ---------------------------------------------------------------------- */
int FixStore::setmask()
{
int mask = 0;
return mask;
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double FixStore::memory_usage()
{
double bytes = atom->nmax*nvalues * sizeof(double);
return bytes;
}
/* ----------------------------------------------------------------------
allocate atom-based array
------------------------------------------------------------------------- */
void FixStore::grow_arrays(int nmax)
{
if (vecflag) memory->grow(vstore,nmax,"store:vstore");
else memory->grow(astore,nmax,nvalues,"store:astore");
}
/* ----------------------------------------------------------------------
copy values within local atom-based array
------------------------------------------------------------------------- */
void FixStore::copy_arrays(int i, int j, int delflag)
{
if (vecflag) vstore[j] = vstore[i];
else
for (int m = 0; m < nvalues; m++)
astore[j][m] = astore[i][m];
}
/* ----------------------------------------------------------------------
pack values in local atom-based array for exchange with another proc
------------------------------------------------------------------------- */
int FixStore::pack_exchange(int i, double *buf)
{
if (vecflag) buf[0] = vstore[i];
else
for (int m = 0; m < nvalues; m++)
buf[m] = astore[i][m];
return nvalues;
}
/* ----------------------------------------------------------------------
unpack values in local atom-based array from exchange with another proc
------------------------------------------------------------------------- */
int FixStore::unpack_exchange(int nlocal, double *buf)
{
if (vecflag) vstore[nlocal] = buf[0];
else
for (int m = 0; m < nvalues; m++)
astore[nlocal][m] = buf[m];
return nvalues;
}
/* ----------------------------------------------------------------------
pack values in local atom-based arrays for restart file
------------------------------------------------------------------------- */
int FixStore::pack_restart(int i, double *buf)
{
buf[0] = nvalues+1;
if (vecflag) buf[1] = vstore[i];
else
for (int m = 0; m < nvalues; m++)
buf[m+1] = astore[i][m];
return nvalues+1;
}
/* ----------------------------------------------------------------------
unpack values from atom->extra array to restart the fix
------------------------------------------------------------------------- */
void FixStore::unpack_restart(int nlocal, int nth)
{
double **extra = atom->extra;
// skip to Nth set of extra values
int m = 0;
for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
m++;
if (vecflag) vstore[nlocal] = extra[nlocal][m];
else
for (int i = 0; i < nvalues; i++)
astore[nlocal][i] = extra[nlocal][m++];
}
/* ----------------------------------------------------------------------
maxsize of any atom's restart data
------------------------------------------------------------------------- */
int FixStore::maxsize_restart()
{
return nvalues+1;
}
/* ----------------------------------------------------------------------
size of atom nlocal's restart data
------------------------------------------------------------------------- */
int FixStore::size_restart(int nlocal)
{
return nvalues+1;
}
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