git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3427 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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src/fix_wall.cpp
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src/fix_wall.cpp
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/* ----------------------------------------------------------------------
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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 "domain.h"
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#include "update.h"
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#include "output.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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/* ---------------------------------------------------------------------- */
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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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size_vector = 6;
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scalar_vector_freq = 1;
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extscalar = 1;
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extvector = 1;
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// parse args
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for (int m = 0; m < 6; m++) wflag[m] = 0;
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vflag = 0;
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aflag = 0;
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int iarg = 3;
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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 m;
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if (strcmp(arg[iarg],"xlo") == 0) m = XLO;
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else if (strcmp(arg[iarg],"xhi") == 0) m = XHI;
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else if (strcmp(arg[iarg],"ylo") == 0) m = YLO;
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else if (strcmp(arg[iarg],"yhi") == 0) m = YHI;
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else if (strcmp(arg[iarg],"zlo") == 0) m = ZLO;
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else if (strcmp(arg[iarg],"zhi") == 0) m = ZHI;
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wflag[m] = 1;
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coord0[m] = atof(arg[iarg+1]);
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epsilon[m] = atof(arg[iarg+2]);
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sigma[m] = atof(arg[iarg+3]);
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cutoff[m] = atof(arg[iarg+4]);
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iarg += 5;
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} else if (strcmp(arg[iarg],"vel") == 0) {
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if (iarg+2 > narg) error->all("Illegal fix wall command");
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vflag = 1;
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vel = atof(arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"wiggle") == 0) {
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if (iarg+3 > narg) error->all("Illegal fix wall command");
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aflag = 1;
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amplitude = atof(arg[iarg+1]);
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period = atof(arg[iarg+2]);
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iarg += 3;
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} else error->all("Illegal fix wall command");
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// error check
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int flag = 0;
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for (int m = 0; m < 6; m++) if (wflag[m]) flag;
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if (!flag) error->all("Illegal fix wall command");
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if (vflag && aflag)
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error->all("Cannot set both vel and wiggle in fix wall command");
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if ((wflag[XLO] || wflag[XHI]) && domain->xperiodic)
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error->all("Cannot use fix wall in periodic dimension");
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if ((wflag[YLO] || wflag[YHI]) && domain->yperiodic)
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error->all("Cannot use fix wall in periodic dimension");
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if ((wflag[ZLO] || wflag[ZHI]) && domain->xperiodic)
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error->all("Cannot use fix wall in periodic zimension");
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// setup oscillations
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if (aflag) {
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double PI = 4.0 * atan(1.0);
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omega = 2.0*PI / period;
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}
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eflag = 0;
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for (int m = 0; m < 7; m++) ewall[m] = 0.0;
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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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// setup coefficients
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for (int m = 0; m < 6; m++)
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if (wflag[m]) precompute(m);
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if (strcmp(update->integrate_style,"respa") == 0)
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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 (strcmp(update->integrate_style,"verlet") == 0)
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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 < 7; m++) ewall[m] = 0.0;
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// coord0 = initial position of wall
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// coord = current position of wall
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double delta = (update->ntimestep - update->beginstep) * dt;
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double coord;
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for (int m = 0; m < 6; m++) {
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if (wflag[m] == 0) continue;
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if (vflag) {
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if (m/2 == 0) coord = coord0[m] + delta*vel;
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else coord = coord0[m] - delta*vel;
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} else if (aflag) {
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if (m/2 == 0) coord = coord0[m] + amplitude*sin(omega*delta);
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else coord = coord0[m] - amplitude*sin(omega*delta);
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} else coord = coord0[m];
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wall_particle(m,coord);
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}
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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,7,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,7,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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