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fix_lineforce.cpp
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Sat, Jul 5, 07:09

fix_lineforce.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 <math.h>
#include <string.h>
#include <stdlib.h>
#include "fix_lineforce.h"
#include "atom.h"
#include "update.h"
#include "respa.h"
#include "error.h"
#include "force.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixLineForce::FixLineForce(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg != 6) error->all(FLERR,"Illegal fix lineforce command");
xdir = force->numeric(FLERR,arg[3]);
ydir = force->numeric(FLERR,arg[4]);
zdir = force->numeric(FLERR,arg[5]);
double len = sqrt(xdir*xdir + ydir*ydir + zdir*zdir);
if (len == 0.0) error->all(FLERR,"Illegal fix lineforce command");
xdir /= len;
ydir /= len;
zdir /= len;
}
/* ---------------------------------------------------------------------- */
int FixLineForce::setmask()
{
int mask = 0;
mask |= POST_FORCE;
mask |= POST_FORCE_RESPA;
mask |= MIN_POST_FORCE;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixLineForce::setup(int vflag)
{
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
int nlevels_respa = ((Respa *) update->integrate)->nlevels;
for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
((Respa *) update->integrate)->copy_flevel_f(ilevel);
post_force_respa(vflag,ilevel,0);
((Respa *) update->integrate)->copy_f_flevel(ilevel);
}
}
}
/* ---------------------------------------------------------------------- */
void FixLineForce::min_setup(int vflag)
{
post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixLineForce::post_force(int vflag)
{
double **f = atom->f;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double dot;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
dot = f[i][0]*xdir + f[i][1]*ydir + f[i][2]*zdir;
f[i][0] = dot * xdir;
f[i][1] = dot * ydir;
f[i][2] = dot * zdir;
}
}
/* ---------------------------------------------------------------------- */
void FixLineForce::post_force_respa(int vflag, int ilevel, int iloop)
{
post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixLineForce::min_post_force(int vflag)
{
post_force(vflag);
}

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