428 lines
13 KiB
C++
428 lines
13 KiB
C++
/* ----------------------------------------------------------------------
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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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LAMMPS development team: developers@lammps.org
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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.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 "respa.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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static const char *wallpos[] = {"xlo", "xhi", "ylo", "yhi", "zlo", "zhi"};
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/* ---------------------------------------------------------------------- */
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FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), nwall(0)
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{
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scalar_flag = 1;
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vector_flag = 1;
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global_freq = 1;
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extscalar = 1;
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extvector = 1;
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energy_global_flag = 1;
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virial_global_flag = virial_peratom_flag = 1;
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respa_level_support = 1;
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ilevel_respa = 0;
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// parse args
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int scaleflag = 1;
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fldflag = 0;
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int pbcflag = 0;
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for (int i = 0; i < 6; i++) xstr[i] = estr[i] = sstr[i] = lstr[i] = fstr[i] = kstr[i] = nullptr;
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int iarg = 3;
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if (utils::strmatch(style, "^wall/table")) iarg = 5;
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while (iarg < narg) {
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int wantargs = 5;
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if (utils::strmatch(style, "^wall/lepton")) wantargs = 4;
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if (utils::strmatch(style, "^wall/morse")) wantargs = 6;
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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 + wantargs > narg) error->all(FLERR, "Missing argument for fix {} command", style);
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int newwall;
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if (strcmp(arg[iarg], "xlo") == 0) {
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newwall = XLO;
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} else if (strcmp(arg[iarg], "xhi") == 0) {
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newwall = XHI;
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} else if (strcmp(arg[iarg], "ylo") == 0) {
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newwall = YLO;
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} else if (strcmp(arg[iarg], "yhi") == 0) {
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newwall = YHI;
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} else if (strcmp(arg[iarg], "zlo") == 0) {
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newwall = ZLO;
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} else if (strcmp(arg[iarg], "zhi") == 0) {
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newwall = ZHI;
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}
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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 {} command", wallpos[newwall], style);
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}
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wallwhich[nwall] = newwall;
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if (strcmp(arg[iarg + 1], "EDGE") == 0) {
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xstyle[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) {
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coord0[nwall] = domain->boxlo[dim];
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} else {
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coord0[nwall] = domain->boxhi[dim];
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}
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} else if (utils::strmatch(arg[iarg + 1], "^v_")) {
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xstyle[nwall] = VARIABLE;
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xstr[nwall] = utils::strdup(arg[iarg + 1] + 2);
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} else {
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xstyle[nwall] = CONSTANT;
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coord0[nwall] = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
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}
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if (utils::strmatch(style, "^wall/lepton")) {
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estyle[nwall] = sstyle[nwall] = CONSTANT;
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lstr[nwall] = utils::strdup(arg[iarg + 2]);
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cutoff[nwall] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
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} else if (utils::strmatch(style, "^wall/table")) {
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estyle[nwall] = sstyle[nwall] = CONSTANT;
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fstr[nwall] = utils::strdup(arg[iarg + 2]);
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kstr[nwall] = utils::strdup(arg[iarg + 3]);
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cutoff[nwall] = utils::numeric(FLERR, arg[iarg + 4], false, lmp);
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} else {
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if (iarg + 5 > narg) error->all(FLERR, "Missing argument for fix {} command", style);
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if (utils::strmatch(arg[iarg + 2], "^v_")) {
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estr[nwall] = utils::strdup(arg[iarg + 2] + 2);
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estyle[nwall] = VARIABLE;
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} else {
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epsilon[nwall] = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
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estyle[nwall] = CONSTANT;
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}
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if (utils::strmatch(style, "^wall/morse")) {
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if (utils::strmatch(arg[iarg + 3], "^v_")) {
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astr[nwall] = utils::strdup(arg[iarg + 3] + 2);
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astyle[nwall] = VARIABLE;
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} else {
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alpha[nwall] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
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astyle[nwall] = CONSTANT;
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}
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// adjust so we can share the regular code path
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++iarg;
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--wantargs;
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}
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if (utils::strmatch(arg[iarg + 3], "^v_")) {
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sstr[nwall] = utils::strdup(arg[iarg + 3] + 2);
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sstyle[nwall] = VARIABLE;
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} else {
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sigma[nwall] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
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sstyle[nwall] = CONSTANT;
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}
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cutoff[nwall] = utils::numeric(FLERR, arg[iarg + 4], false, lmp);
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}
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nwall++;
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iarg += wantargs;
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} else if (strcmp(arg[iarg], "units") == 0) {
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if (iarg + 2 > narg) error->all(FLERR, "Illegal fix {} command", style);
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if (strcmp(arg[iarg + 1], "box") == 0)
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scaleflag = 0;
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else if (strcmp(arg[iarg + 1], "lattice") == 0)
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scaleflag = 1;
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else
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error->all(FLERR, "Illegal fix {} command", style);
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iarg += 2;
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} else if (strcmp(arg[iarg], "fld") == 0) {
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if (iarg + 2 > narg) error->all(FLERR, "Illegal fix {} command", style);
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fldflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
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iarg += 2;
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} else if (strcmp(arg[iarg], "pbc") == 0) {
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if (iarg + 2 > narg) error->all(FLERR, "Illegal fix {} command", style);
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pbcflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
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iarg += 2;
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} else
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error->all(FLERR, "Illegal fix {} command", style);
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}
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size_vector = nwall;
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// error checks
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if (nwall == 0) error->all(FLERR, "Illegal fix {} command: no walls defined", style);
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for (int m = 0; m < nwall; m++) {
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if (cutoff[m] <= 0.0)
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error->all(FLERR, "Fix {} cutoff <= 0.0 for {} wall", style, wallpos[wallwhich[m]]);
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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, "Cannot use fix {} zlo/zhi for a 2d simulation", style);
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if (!pbcflag) {
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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 {} wall in periodic x dimension", wallpos[wallwhich[m]]);
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if ((wallwhich[m] == YLO || wallwhich[m] == YHI) && domain->yperiodic)
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error->all(FLERR, "Cannot use {} wall in periodic y dimension", wallpos[wallwhich[m]]);
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if ((wallwhich[m] == ZLO || wallwhich[m] == ZHI) && domain->zperiodic)
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error->all(FLERR, "Cannot use {} wall in periodic z dimension", wallpos[wallwhich[m]]);
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}
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}
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// scale factors for wall position 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 (xstyle[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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} else
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xscale = yscale = zscale = 1.0;
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for (int m = 0; m < nwall; m++) {
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if (xstyle[m] != CONSTANT) continue;
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if (wallwhich[m] < YLO)
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coord0[m] *= xscale;
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else if (wallwhich[m] < ZLO)
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coord0[m] *= yscale;
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else
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coord0[m] *= zscale;
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}
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}
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// set xflag if any wall positions are variable
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// set varflag if any wall positions or parameters are variable
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// set wstyle to VARIABLE if either epsilon or sigma is a variable
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varflag = xflag = 0;
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for (int m = 0; m < nwall; m++) {
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if (xstyle[m] == VARIABLE) xflag = 1;
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if (xflag || estyle[m] == VARIABLE || sstyle[m] == VARIABLE) varflag = 1;
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if (estyle[m] == VARIABLE || sstyle[m] == VARIABLE)
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wstyle[m] = VARIABLE;
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else
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wstyle[m] = CONSTANT;
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}
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eflag = 0;
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for (int m = 0; m <= nwall; m++) ewall[m] = 0.0;
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}
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/* ---------------------------------------------------------------------- */
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FixWall::~FixWall()
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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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delete[] xstr[m];
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delete[] estr[m];
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delete[] sstr[m];
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delete[] lstr[m];
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delete[] fstr[m];
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delete[] kstr[m];
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}
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}
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/* ---------------------------------------------------------------------- */
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int FixWall::setmask()
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{
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int mask = 0;
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// FLD implicit needs to invoke wall forces before pair style
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if (fldflag)
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mask |= PRE_FORCE;
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else
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mask |= POST_FORCE;
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mask |= POST_FORCE_RESPA;
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mask |= MIN_POST_FORCE;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixWall::init()
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{
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for (int m = 0; m < nwall; m++) {
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if (xstyle[m] == VARIABLE) {
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xindex[m] = input->variable->find(xstr[m]);
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if (xindex[m] < 0) error->all(FLERR, "Variable name for fix wall does not exist");
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if (!input->variable->equalstyle(xindex[m]))
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error->all(FLERR, "Variable for fix wall is invalid style");
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}
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if (estyle[m] == VARIABLE) {
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eindex[m] = input->variable->find(estr[m]);
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if (eindex[m] < 0) error->all(FLERR, "Variable name for fix wall does not exist");
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if (!input->variable->equalstyle(eindex[m]))
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error->all(FLERR, "Variable for fix wall is invalid style");
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}
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if (sstyle[m] == VARIABLE) {
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sindex[m] = input->variable->find(sstr[m]);
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if (sindex[m] < 0) error->all(FLERR, "Variable name for fix wall does not exist");
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if (!input->variable->equalstyle(sindex[m]))
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error->all(FLERR, "Variable for fix wall is invalid style");
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}
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}
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// setup coefficients
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for (int m = 0; m < nwall; m++) precompute(m);
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if (utils::strmatch(update->integrate_style, "^respa")) {
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ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels - 1;
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if (respa_level >= 0) ilevel_respa = MIN(respa_level, ilevel_respa);
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixWall::setup(int vflag)
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{
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if (utils::strmatch(update->integrate_style, "^verlet")) {
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if (!fldflag) post_force(vflag);
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} else {
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(dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
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post_force_respa(vflag, ilevel_respa, 0);
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(dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixWall::min_setup(int vflag)
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{
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post_force(vflag);
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}
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/* ----------------------------------------------------------------------
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only called if fldflag set, in place of post_force
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------------------------------------------------------------------------- */
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void FixWall::pre_force(int vflag)
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{
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post_force(vflag);
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}
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/* ---------------------------------------------------------------------- */
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void FixWall::post_force(int vflag)
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{
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// virial setup
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v_init(vflag);
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// energy intialize.
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// eflag is used to track whether wall energies have been communicated.
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eflag = 0;
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for (int m = 0; m <= nwall; m++) ewall[m] = 0.0;
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// coord = current position of wall
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// evaluate variables if necessary, wrap with clear/add
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// for epsilon/sigma variables need to re-invoke precompute()
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if (varflag) modify->clearstep_compute();
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double coord;
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for (int m = 0; m < nwall; m++) {
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if (xstyle[m] == VARIABLE) {
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coord = input->variable->compute_equal(xindex[m]);
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if (wallwhich[m] < YLO)
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coord *= xscale;
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else if (wallwhich[m] < ZLO)
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coord *= yscale;
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else
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coord *= zscale;
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} else
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coord = coord0[m];
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if (wstyle[m] == VARIABLE) {
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if (estyle[m] == VARIABLE) {
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epsilon[m] = input->variable->compute_equal(eindex[m]);
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if (epsilon[m] < 0.0) error->all(FLERR, "Variable evaluation in fix wall gave bad value");
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}
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if (sstyle[m] == VARIABLE) {
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sigma[m] = input->variable->compute_equal(sindex[m]);
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if (sigma[m] < 0.0) error->all(FLERR, "Variable evaluation in fix wall gave bad value");
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}
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precompute(m);
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}
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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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void FixWall::post_force_respa(int vflag, int ilevel, int /*iloop*/)
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{
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if (ilevel == ilevel_respa) post_force(vflag);
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}
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/* ---------------------------------------------------------------------- */
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void FixWall::min_post_force(int vflag)
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{
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post_force(vflag);
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}
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/* ----------------------------------------------------------------------
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energy of wall interaction
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------------------------------------------------------------------------- */
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double FixWall::compute_scalar()
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{
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// only sum across procs one time
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if (eflag == 0) {
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MPI_Allreduce(ewall, ewall_all, nwall + 1, MPI_DOUBLE, MPI_SUM, world);
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eflag = 1;
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}
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return ewall_all[0];
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}
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/* ----------------------------------------------------------------------
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components of force on wall
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------------------------------------------------------------------------- */
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double FixWall::compute_vector(int n)
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{
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// only sum across procs one time
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if (eflag == 0) {
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MPI_Allreduce(ewall, ewall_all, nwall + 1, MPI_DOUBLE, MPI_SUM, world);
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eflag = 1;
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}
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return ewall_all[n + 1];
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}
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