121 lines
3.6 KiB
C++
121 lines
3.6 KiB
C++
/* ----------------------------------------------------------------------
|
|
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
|
|
------------------------------------------------------------------------- */
|
|
|
|
int FixMinimize::memory_usage()
|
|
{
|
|
int 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;
|
|
}
|