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lammps/src/fix_enforce2d.cpp
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fix_enforce2d.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_enforce2d.h"
#include "atom.h"
#include "update.h"
#include "domain.h"
#include "modify.h"
#include "respa.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixEnforce2D::FixEnforce2D(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
flist(NULL)
{
if (narg != 3) error->all(FLERR,"Illegal fix enforce2d command");
nfixlist = 0;
}
/* ---------------------------------------------------------------------- */
FixEnforce2D::~FixEnforce2D()
{
delete [] flist;
}
/* ---------------------------------------------------------------------- */
int FixEnforce2D::setmask()
{
int mask = 0;
mask |= POST_FORCE;
mask |= POST_FORCE_RESPA;
mask |= MIN_POST_FORCE;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixEnforce2D::init()
{
if (domain->dimension == 3)
error->all(FLERR,"Cannot use fix enforce2d with 3d simulation");
// list of fixes with enforce2d methods
nfixlist = 0;
for (int i = 0; i < modify->nfix; i++)
if (modify->fix[i]->enforce2d_flag) nfixlist++;
if (nfixlist) {
delete [] flist;
flist = new Fix*[nfixlist];
nfixlist = 0;
for (int i = 0; i < modify->nfix; i++) {
if (modify->fix[i]->enforce2d_flag)
flist[nfixlist++] = modify->fix[i];
}
}
}
/* ---------------------------------------------------------------------- */
void FixEnforce2D::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 FixEnforce2D::min_setup(int vflag)
{
post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixEnforce2D::post_force(int vflag)
{
double **v = atom->v;
double **f = atom->f;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
v[i][2] = 0.0;
f[i][2] = 0.0;
}
// for systems with omega/angmom/torque, zero x and y components
if (atom->omega_flag) {
double **omega = atom->omega;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
omega[i][0] = 0.0;
omega[i][1] = 0.0;
}
}
if (atom->angmom_flag) {
double **angmom = atom->angmom;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
angmom[i][0] = 0.0;
angmom[i][1] = 0.0;
}
}
if (atom->torque_flag) {
double **torque = atom->torque;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
torque[i][0] = 0.0;
torque[i][1] = 0.0;
}
}
// invoke other fixes that enforce 2d
// fix rigid variants
for (int m = 0; m < nfixlist; m++)
flist[m]->enforce2d();
}
/* ---------------------------------------------------------------------- */
void FixEnforce2D::post_force_respa(int vflag, int ilevel, int iloop)
{
post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixEnforce2D::min_post_force(int vflag)
{
post_force(vflag);
}
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