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lammps/src/fix_minimize.cpp
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fix_minimize.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 "fix_minimize.h"
#include "atom.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
FixMinimize::FixMinimize(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
// perform initial allocation of atom-based arrays
// register with Atom class
gradient = NULL;
searchdir = NULL;
grow_arrays(atom->nmax);
atom->add_callback(0);
}
/* ---------------------------------------------------------------------- */
FixMinimize::~FixMinimize()
{
// unregister callbacks to this fix from Atom class
atom->delete_callback(id,0);
// delete locally stored arrays
memory->destroy_2d_double_array(gradient);
memory->destroy_2d_double_array(searchdir);
}
/* ---------------------------------------------------------------------- */
int FixMinimize::setmask()
{
return 0;
}
/* ----------------------------------------------------------------------
memory usage of local atom-based arrays
------------------------------------------------------------------------- */
double FixMinimize::memory_usage()
{
double bytes = 2 * atom->nmax*3 * sizeof(double);
return bytes;
}
/* ----------------------------------------------------------------------
allocate local atom-based arrays
------------------------------------------------------------------------- */
void FixMinimize::grow_arrays(int nmax)
{
gradient =
memory->grow_2d_double_array(gradient,nmax,3,"fix_minimize:gradient");
searchdir =
memory->grow_2d_double_array(searchdir,nmax,3,"fix_minimize:searchdir");
}
/* ----------------------------------------------------------------------
copy values within local atom-based arrays
------------------------------------------------------------------------- */
void FixMinimize::copy_arrays(int i, int j)
{
gradient[j][0] = gradient[i][0];
gradient[j][1] = gradient[i][1];
gradient[j][2] = gradient[i][2];
searchdir[j][0] = searchdir[i][0];
searchdir[j][1] = searchdir[i][1];
searchdir[j][2] = searchdir[i][2];
}
/* ----------------------------------------------------------------------
pack values in local atom-based arrays for exchange with another proc
------------------------------------------------------------------------- */
int FixMinimize::pack_exchange(int i, double *buf)
{
buf[0] = gradient[i][0];
buf[1] = gradient[i][1];
buf[2] = gradient[i][2];
buf[3] = searchdir[i][0];
buf[4] = searchdir[i][1];
buf[5] = searchdir[i][2];
return 6;
}
/* ----------------------------------------------------------------------
unpack values in local atom-based arrays from exchange with another proc
------------------------------------------------------------------------- */
int FixMinimize::unpack_exchange(int nlocal, double *buf)
{
gradient[nlocal][0] = buf[0];
gradient[nlocal][1] = buf[1];
gradient[nlocal][2] = buf[2];
searchdir[nlocal][0] = buf[3];
searchdir[nlocal][1] = buf[4];
searchdir[nlocal][2] = buf[5];
return 6;
}
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