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lammps/src/fix_store_force.cpp
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fix_store_force.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 <string.h>
#include "fix_store_force.h"
#include "atom.h"
#include "update.h"
#include "group.h"
#include "respa.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixStoreForce::FixStoreForce(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 3) error->all(FLERR,"Illegal fix store/coord command");
peratom_flag = 1;
size_peratom_cols = 3;
peratom_freq = 1;
nmax = atom->nmax;
memory->create(foriginal,nmax,3,"store/force:foriginal");
array_atom = foriginal;
// zero the array since dump may access it on timestep 0
// zero the array since a variable may access it before first run
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
foriginal[i][0] = foriginal[i][1] = foriginal[i][2] = 0.0;
}
/* ---------------------------------------------------------------------- */
FixStoreForce::~FixStoreForce()
{
memory->destroy(foriginal);
}
/* ---------------------------------------------------------------------- */
int FixStoreForce::setmask()
{
int mask = 0;
mask |= POST_FORCE;
mask |= POST_FORCE_RESPA;
mask |= MIN_POST_FORCE;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixStoreForce::init()
{
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
/* ---------------------------------------------------------------------- */
void FixStoreForce::setup(int vflag)
{
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
post_force_respa(vflag,nlevels_respa-1,0);
((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
}
}
/* ---------------------------------------------------------------------- */
void FixStoreForce::min_setup(int vflag)
{
post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixStoreForce::post_force(int vflag)
{
if (atom->nlocal > nmax) {
nmax = atom->nmax;
memory->destroy(foriginal);
memory->create(foriginal,nmax,3,"store/force:foriginal");
array_atom = foriginal;
}
double **f = atom->f;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
foriginal[i][0] = f[i][0];
foriginal[i][1] = f[i][1];
foriginal[i][2] = f[i][2];
} else foriginal[i][0] = foriginal[i][1] = foriginal[i][2] = 0.0;
}
/* ---------------------------------------------------------------------- */
void FixStoreForce::post_force_respa(int vflag, int ilevel, int iloop)
{
if (ilevel == nlevels_respa-1) post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixStoreForce::min_post_force(int vflag)
{
post_force(vflag);
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double FixStoreForce::memory_usage()
{
double bytes = atom->nmax*3 * sizeof(double);
return bytes;
}
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