244 lines
7.3 KiB
C++
244 lines
7.3 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, 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 "fix_wall_reflect.h"
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#include "atom.h"
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#include "comm.h"
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#include "domain.h"
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#include "error.h"
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#include "input.h"
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#include "lattice.h"
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#include "modify.h"
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#include "update.h"
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#include "variable.h"
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#include <cstring>
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using namespace LAMMPS_NS;
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using namespace FixConst;
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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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nwall(0)
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{
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if (narg < 4) error->all(FLERR,"Illegal fix wall/reflect command");
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// let child class process all args
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if (strcmp(arg[2],"wall/reflect/stochastic") == 0) return;
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dynamic_group_allow = 1;
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// parse args
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nwall = 0;
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int scaleflag = 1;
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int iarg = 3;
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while (iarg < narg) {
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if ((strcmp(arg[iarg],"xlo") == 0) || (strcmp(arg[iarg],"xhi") == 0) ||
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(strcmp(arg[iarg],"ylo") == 0) || (strcmp(arg[iarg],"yhi") == 0) ||
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(strcmp(arg[iarg],"zlo") == 0) || (strcmp(arg[iarg],"zhi") == 0)) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall/reflect command");
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int newwall;
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if (strcmp(arg[iarg],"xlo") == 0) newwall = XLO;
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else if (strcmp(arg[iarg],"xhi") == 0) newwall = XHI;
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else if (strcmp(arg[iarg],"ylo") == 0) newwall = YLO;
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else if (strcmp(arg[iarg],"yhi") == 0) newwall = YHI;
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else if (strcmp(arg[iarg],"zlo") == 0) newwall = ZLO;
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else if (strcmp(arg[iarg],"zhi") == 0) newwall = ZHI;
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for (int m = 0; (m < nwall) && (m < 6); m++)
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if (newwall == wallwhich[m])
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error->all(FLERR,"Wall defined twice in fix wall/reflect command");
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wallwhich[nwall] = newwall;
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if (strcmp(arg[iarg+1],"EDGE") == 0) {
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wallstyle[nwall] = EDGE;
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int dim = wallwhich[nwall] / 2;
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int side = wallwhich[nwall] % 2;
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if (side == 0) coord0[nwall] = domain->boxlo[dim];
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else coord0[nwall] = domain->boxhi[dim];
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} else if (utils::strmatch(arg[iarg+1],"^v_")) {
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wallstyle[nwall] = VARIABLE;
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varstr[nwall] = utils::strdup(arg[iarg+1]+2);
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} else {
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wallstyle[nwall] = CONSTANT;
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coord0[nwall] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
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}
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nwall++;
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iarg += 2;
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} else if (strcmp(arg[iarg],"units") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal wall/reflect command");
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if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
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else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
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else error->all(FLERR,"Illegal fix wall/reflect command");
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iarg += 2;
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} else error->all(FLERR,"Illegal fix wall/reflect command");
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}
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// error check
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if (nwall == 0) error->all(FLERR,"Illegal fix wall command");
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for (int m = 0; m < nwall; m++) {
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if ((wallwhich[m] == XLO || wallwhich[m] == XHI) && domain->xperiodic)
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error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension");
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if ((wallwhich[m] == YLO || wallwhich[m] == YHI) && domain->yperiodic)
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error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension");
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if ((wallwhich[m] == ZLO || wallwhich[m] == ZHI) && domain->zperiodic)
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error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension");
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}
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for (int m = 0; m < nwall; m++)
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if ((wallwhich[m] == ZLO || wallwhich[m] == ZHI) && domain->dimension == 2)
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error->all(FLERR,
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"Cannot use fix wall/reflect zlo/zhi for a 2d simulation");
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// scale factors for CONSTANT and VARIABLE walls
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int flag = 0;
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for (int m = 0; m < nwall; m++)
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if (wallstyle[m] != EDGE) flag = 1;
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if (flag) {
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if (scaleflag) {
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xscale = domain->lattice->xlattice;
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yscale = domain->lattice->ylattice;
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zscale = domain->lattice->zlattice;
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}
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else xscale = yscale = zscale = 1.0;
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for (int m = 0; m < nwall; m++) {
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if (wallstyle[m] != CONSTANT) continue;
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if (wallwhich[m] < YLO) coord0[m] *= xscale;
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else if (wallwhich[m] < ZLO) coord0[m] *= yscale;
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else coord0[m] *= zscale;
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}
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}
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// set varflag if any wall positions are variable
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varflag = 0;
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for (int m = 0; m < nwall; m++)
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if (wallstyle[m] == VARIABLE) varflag = 1;
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}
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/* ---------------------------------------------------------------------- */
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FixWallReflect::~FixWallReflect()
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{
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if (copymode) return;
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for (int m = 0; m < nwall; m++)
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if (wallstyle[m] == VARIABLE) delete [] varstr[m];
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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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for (int m = 0; m < nwall; m++) {
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if (wallstyle[m] != VARIABLE) continue;
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varindex[m] = input->variable->find(varstr[m]);
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if (varindex[m] < 0)
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error->all(FLERR,"Variable name for fix wall/reflect does not exist");
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if (!input->variable->equalstyle(varindex[m]))
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error->all(FLERR,"Variable for fix wall/reflect is invalid style");
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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(FLERR,"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 coord;
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// coord = current position of wall
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// evaluate variable if necessary, wrap with clear/add
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if (varflag) modify->clearstep_compute();
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for (int m = 0; m < nwall; m++) {
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if (wallstyle[m] == VARIABLE) {
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coord = input->variable->compute_equal(varindex[m]);
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if (wallwhich[m] < YLO) coord *= xscale;
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else if (wallwhich[m] < ZLO) coord *= yscale;
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else coord *= zscale;
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} else coord = coord0[m];
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wall_particle(m,wallwhich[m],coord);
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}
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if (varflag) modify->addstep_compute(update->ntimestep + 1);
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}
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/* ----------------------------------------------------------------------
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this method may be overwritten by a child class
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------------------------------------------------------------------------- */
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void FixWallReflect::wall_particle(int /* m */, int which, double coord)
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{
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int i,dim,side;
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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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dim = which / 2;
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side = which % 2;
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for (i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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if (side == 0) {
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if (x[i][dim] < coord) {
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x[i][dim] = coord + (coord - x[i][dim]);
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v[i][dim] = -v[i][dim];
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}
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} else {
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if (x[i][dim] > coord) {
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x[i][dim] = coord - (x[i][dim] - coord);
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v[i][dim] = -v[i][dim];
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}
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}
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}
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}
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}
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