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lammps/src/fix_wall_reflect.cpp
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fix_wall_reflect.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_wall_reflect.h"
#include "atom.h"
#include "domain.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 4) error->all("Illegal fix wall/reflect command");
xloflag = xhiflag = yloflag = yhiflag = zloflag = zhiflag = 0;
for (int iarg = 3; iarg < narg; iarg++) {
if (strcmp(arg[iarg],"xlo") == 0) xloflag = 1;
else if (strcmp(arg[iarg],"xhi") == 0) xhiflag = 1;
else if (strcmp(arg[iarg],"ylo") == 0) yloflag = 1;
else if (strcmp(arg[iarg],"yhi") == 0) yhiflag = 1;
else if (strcmp(arg[iarg],"zlo") == 0) zloflag = 1;
else if (strcmp(arg[iarg],"zhi") == 0) zhiflag = 1;
else error->all("Illegal fix wall/reflect command");
}
}
/* ---------------------------------------------------------------------- */
int FixWallReflect::setmask()
{
int mask = 0;
mask |= INITIAL_INTEGRATE;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixWallReflect::initial_integrate()
{
double xlo = domain->boxxlo;
double xhi = domain->boxxhi;
double ylo = domain->boxylo;
double yhi = domain->boxyhi;
double zlo = domain->boxzlo;
double zhi = domain->boxzhi;
double **x = atom->x;
double **v = atom->v;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
if (xloflag && x[i][0] < xlo) {
x[i][0] = xlo + (xlo - x[i][0]);
v[i][0] = -v[i][0];
}
if (xhiflag && x[i][0] > xhi) {
x[i][0] = xhi - (x[i][0] - xhi);
v[i][0] = -v[i][0];
}
if (yloflag && x[i][1] < ylo) {
x[i][1] = ylo + (ylo - x[i][1]);
v[i][1] = -v[i][1];
}
if (yhiflag && x[i][1] > yhi) {
x[i][1] = yhi - (x[i][1] - yhi);
v[i][1] = -v[i][1];
}
if (zloflag && x[i][2] < zlo) {
x[i][2] = zlo + (zlo - x[i][2]);
v[i][2] = -v[i][2];
}
if (zhiflag && x[i][2] > zhi) {
x[i][2] = zhi - (x[i][2] - zhi);
v[i][2] = -v[i][2];
}
}
}
}
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