mirror of https://github.com/lammps/lammps.git
289 lines
8.1 KiB
C++
289 lines
8.1 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 "math.h"
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#include "stdlib.h"
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#include "string.h"
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#include "fix_wall.h"
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#include "atom.h"
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#include "input.h"
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#include "variable.h"
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#include "domain.h"
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#include "lattice.h"
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#include "update.h"
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#include "modify.h"
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#include "respa.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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enum{XLO,XHI,YLO,YHI,ZLO,ZHI};
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enum{NONE,EDGE,CONSTANT,VARIABLE};
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/* ---------------------------------------------------------------------- */
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FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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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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// 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+5 > narg) error->all("Illegal fix wall 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++)
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if (newwall == wallwhich[m])
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error->all("Wall defined twice in fix wall 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 (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
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wallstyle[nwall] = VARIABLE;
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int n = strlen(&arg[iarg+1][2]) + 1;
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varstr[nwall] = new char[n];
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strcpy(varstr[nwall],&arg[iarg+1][2]);
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} else {
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wallstyle[nwall] = CONSTANT;
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coord0[nwall] = atof(arg[iarg+1]);
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}
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epsilon[nwall] = atof(arg[iarg+2]);
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sigma[nwall] = atof(arg[iarg+3]);
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cutoff[nwall] = atof(arg[iarg+4]);
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nwall++;
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iarg += 5;
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} else if (strcmp(arg[iarg],"units") == 0) {
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if (iarg+2 > narg) error->all("Illegal fix wall 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("Illegal fix wall command");
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iarg += 2;
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} else error->all("Illegal fix wall command");
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}
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size_vector = nwall;
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// error check
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if (nwall == 0) error->all("Illegal fix wall command");
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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("Fix wall cutoff <= 0.0");
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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("Cannot use fix wall in periodic dimension");
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if ((wallwhich[m] == YLO || wallwhich[m] == YHI) && domain->yperiodic)
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error->all("Cannot use fix wall in periodic dimension");
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if ((wallwhich[m] == ZLO || wallwhich[m] == ZHI) && domain->zperiodic)
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error->all("Cannot use fix wall 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("Cannot use fix wall zlo/zhi for a 2d simulation");
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// scale coord for CONSTANT 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] == CONSTANT) flag = 1;
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if (flag) {
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if (scaleflag && domain->lattice == NULL)
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error->all("Use of fix wall with undefined lattice");
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double xscale,yscale,zscale;
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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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double scale;
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for (int m = 0; m < nwall; m++) {
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if (wallwhich[m] < YLO) scale = xscale;
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else if (wallwhich[m] < ZLO) scale = yscale;
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else scale = zscale;
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if (wallstyle[m] == CONSTANT) coord0[m] *= scale;
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}
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}
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// set time_depend and 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) time_depend = varflag = 1;
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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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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 FixWall::setmask()
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{
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int mask = 0;
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mask |= POST_FORCE;
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mask |= THERMO_ENERGY;
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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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dt = update->dt;
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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("Variable name for fix wall does not exist");
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if (!input->variable->equalstyle(varindex[m]))
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error->all("Variable for fix wall is invalid style");
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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 (strstr(update->integrate_style,"respa"))
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nlevels_respa = ((Respa *) update->integrate)->nlevels;
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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 (strstr(update->integrate_style,"verlet"))
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post_force(vflag);
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else {
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((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
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post_force_respa(vflag,nlevels_respa-1,0);
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((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
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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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void FixWall::post_force(int vflag)
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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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// 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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double coord;
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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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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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void FixWall::post_force_respa(int vflag, int ilevel, int iloop)
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{
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if (ilevel == nlevels_respa-1) 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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