118 lines
3.4 KiB
C++
118 lines
3.4 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "string.h"
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#include "fix_wall_reflect.h"
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#include "atom.h"
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#include "comm.h"
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#include "modify.h"
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#include "domain.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg < 4) error->all("Illegal fix wall/reflect command");
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xloflag = xhiflag = yloflag = yhiflag = zloflag = zhiflag = 0;
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for (int iarg = 3; iarg < narg; iarg++) {
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if (strcmp(arg[iarg],"xlo") == 0) xloflag = 1;
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else if (strcmp(arg[iarg],"xhi") == 0) xhiflag = 1;
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else if (strcmp(arg[iarg],"ylo") == 0) yloflag = 1;
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else if (strcmp(arg[iarg],"yhi") == 0) yhiflag = 1;
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else if (strcmp(arg[iarg],"zlo") == 0) zloflag = 1;
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else if (strcmp(arg[iarg],"zhi") == 0) zhiflag = 1;
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else error->all("Illegal fix wall/reflect command");
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}
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if ((xloflag || xhiflag) && domain->xperiodic)
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error->all("Cannot use wall in periodic dimension");
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if ((yloflag || yhiflag) && domain->yperiodic)
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error->all("Cannot use wall in periodic dimension");
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if ((zloflag || zhiflag) && domain->zperiodic)
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error->all("Cannot use wall in periodic dimension");
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}
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/* ---------------------------------------------------------------------- */
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int FixWallReflect::setmask()
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{
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int mask = 0;
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mask |= POST_INTEGRATE;
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mask |= POST_INTEGRATE_RESPA;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixWallReflect::init()
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{
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int nrigid = 0;
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for (int i = 0; i < modify->nfix; i++)
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if (modify->fix[i]->rigid_flag) nrigid++;
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if (nrigid && comm->me == 0)
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error->warning("Should not allow rigid bodies to bounce off "
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"relecting walls");
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}
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/* ---------------------------------------------------------------------- */
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void FixWallReflect::post_integrate()
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{
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double xlo = domain->boxlo[0];
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double xhi = domain->boxhi[0];
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double ylo = domain->boxlo[1];
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double yhi = domain->boxhi[1];
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double zlo = domain->boxlo[2];
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double zhi = domain->boxhi[2];
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double **x = atom->x;
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double **v = atom->v;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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for (int i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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if (xloflag && x[i][0] < xlo) {
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x[i][0] = xlo + (xlo - x[i][0]);
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v[i][0] = -v[i][0];
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}
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if (xhiflag && x[i][0] > xhi) {
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x[i][0] = xhi - (x[i][0] - xhi);
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v[i][0] = -v[i][0];
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}
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if (yloflag && x[i][1] < ylo) {
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x[i][1] = ylo + (ylo - x[i][1]);
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v[i][1] = -v[i][1];
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}
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if (yhiflag && x[i][1] > yhi) {
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x[i][1] = yhi - (x[i][1] - yhi);
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v[i][1] = -v[i][1];
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}
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if (zloflag && x[i][2] < zlo) {
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x[i][2] = zlo + (zlo - x[i][2]);
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v[i][2] = -v[i][2];
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}
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if (zhiflag && x[i][2] > zhi) {
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x[i][2] = zhi - (x[i][2] - zhi);
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v[i][2] = -v[i][2];
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}
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}
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}
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}
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