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lammps/src/fix_wall.cpp

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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "fix_wall.h"
#include <mpi.h>
#include <cstring>
#include "input.h"
#include "variable.h"
#include "domain.h"
#include "lattice.h"
#include "update.h"
#include "modify.h"
#include "respa.h"
#include "error.h"
#include "force.h"
#include "utils.h"
using namespace LAMMPS_NS;
using namespace FixConst;
enum{XLO=0,XHI=1,YLO=2,YHI=3,ZLO=4,ZHI=5};
enum{NONE=0,EDGE,CONSTANT,VARIABLE};
/* ---------------------------------------------------------------------- */
FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
nwall(0)
{
scalar_flag = 1;
vector_flag = 1;
global_freq = 1;
extscalar = 1;
extvector = 1;
respa_level_support = 1;
ilevel_respa = 0;
virial_flag = 1;
// parse args
int scaleflag = 1;
fldflag = 0;
int pbcflag = 0;
for (int i = 0; i < 6; i++) xstr[i] = estr[i] = sstr[i] = NULL;
int iarg = 3;
while (iarg < narg) {
if ((strcmp(arg[iarg],"xlo") == 0) || (strcmp(arg[iarg],"xhi") == 0) ||
(strcmp(arg[iarg],"ylo") == 0) || (strcmp(arg[iarg],"yhi") == 0) ||
(strcmp(arg[iarg],"zlo") == 0) || (strcmp(arg[iarg],"zhi") == 0)) {
if (iarg+5 > narg) error->all(FLERR,"Illegal fix wall command");
int newwall;
if (strcmp(arg[iarg],"xlo") == 0) newwall = XLO;
else if (strcmp(arg[iarg],"xhi") == 0) newwall = XHI;
else if (strcmp(arg[iarg],"ylo") == 0) newwall = YLO;
else if (strcmp(arg[iarg],"yhi") == 0) newwall = YHI;
else if (strcmp(arg[iarg],"zlo") == 0) newwall = ZLO;
else if (strcmp(arg[iarg],"zhi") == 0) newwall = ZHI;
for (int m = 0; (m < nwall) && (m < 6); m++)
if (newwall == wallwhich[m])
error->all(FLERR,"Wall defined twice in fix wall command");
wallwhich[nwall] = newwall;
if (strcmp(arg[iarg+1],"EDGE") == 0) {
xstyle[nwall] = EDGE;
int dim = wallwhich[nwall] / 2;
int side = wallwhich[nwall] % 2;
if (side == 0) coord0[nwall] = domain->boxlo[dim];
else coord0[nwall] = domain->boxhi[dim];
} else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
xstyle[nwall] = VARIABLE;
int n = strlen(&arg[iarg+1][2]) + 1;
xstr[nwall] = new char[n];
strcpy(xstr[nwall],&arg[iarg+1][2]);
} else {
xstyle[nwall] = CONSTANT;
coord0[nwall] = force->numeric(FLERR,arg[iarg+1]);
}
if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
int n = strlen(&arg[iarg+2][2]) + 1;
estr[nwall] = new char[n];
strcpy(estr[nwall],&arg[iarg+2][2]);
estyle[nwall] = VARIABLE;
} else {
epsilon[nwall] = force->numeric(FLERR,arg[iarg+2]);
estyle[nwall] = CONSTANT;
}
if (utils::strmatch(style,"^wall/morse")) {
if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
int n = strlen(&arg[iarg+3][2]) + 1;
astr[nwall] = new char[n];
strcpy(astr[nwall],&arg[iarg+3][2]);
astyle[nwall] = VARIABLE;
} else {
alpha[nwall] = force->numeric(FLERR,arg[iarg+3]);
astyle[nwall] = CONSTANT;
}
++iarg;
}
if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
int n = strlen(&arg[iarg+3][2]) + 1;
sstr[nwall] = new char[n];
strcpy(sstr[nwall],&arg[iarg+3][2]);
sstyle[nwall] = VARIABLE;
} else {
sigma[nwall] = force->numeric(FLERR,arg[iarg+3]);
sstyle[nwall] = CONSTANT;
}
cutoff[nwall] = force->numeric(FLERR,arg[iarg+4]);
nwall++;
iarg += 5;
} else if (strcmp(arg[iarg],"units") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall command");
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
else error->all(FLERR,"Illegal fix wall command");
iarg += 2;
} else if (strcmp(arg[iarg],"fld") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall command");
if (strcmp(arg[iarg+1],"no") == 0) fldflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) fldflag = 1;
else error->all(FLERR,"Illegal fix wall command");
iarg += 2;
} else if (strcmp(arg[iarg],"pbc") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall command");
if (strcmp(arg[iarg+1],"yes") == 0) pbcflag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) pbcflag = 0;
else error->all(FLERR,"Illegal fix wall command");
iarg += 2;
} else error->all(FLERR,"Illegal fix wall command");
}
size_vector = nwall;
// error checks
if (nwall == 0) error->all(FLERR,"Illegal fix wall command");
for (int m = 0; m < nwall; m++)
if (cutoff[m] <= 0.0)
error->all(FLERR,"Fix wall cutoff <= 0.0");
for (int m = 0; m < nwall; m++)
if ((wallwhich[m] == ZLO || wallwhich[m] == ZHI) && domain->dimension == 2)
error->all(FLERR,"Cannot use fix wall zlo/zhi for a 2d simulation");
if (!pbcflag) {
for (int m = 0; m < nwall; m++) {
if ((wallwhich[m] == XLO || wallwhich[m] == XHI) && domain->xperiodic)
error->all(FLERR,"Cannot use fix wall in periodic dimension");
if ((wallwhich[m] == YLO || wallwhich[m] == YHI) && domain->yperiodic)
error->all(FLERR,"Cannot use fix wall in periodic dimension");
if ((wallwhich[m] == ZLO || wallwhich[m] == ZHI) && domain->zperiodic)
error->all(FLERR,"Cannot use fix wall in periodic dimension");
}
}
// scale factors for wall position for CONSTANT and VARIABLE walls
int flag = 0;
for (int m = 0; m < nwall; m++)
if (xstyle[m] != EDGE) flag = 1;
if (flag) {
if (scaleflag) {
xscale = domain->lattice->xlattice;
yscale = domain->lattice->ylattice;
zscale = domain->lattice->zlattice;
}
else xscale = yscale = zscale = 1.0;
for (int m = 0; m < nwall; m++) {
if (xstyle[m] != CONSTANT) continue;
if (wallwhich[m] < YLO) coord0[m] *= xscale;
else if (wallwhich[m] < ZLO) coord0[m] *= yscale;
else coord0[m] *= zscale;
}
}
// set xflag if any wall positions are variable
// set varflag if any wall positions or parameters are variable
// set wstyle to VARIABLE if either epsilon or sigma is a variable
varflag = xflag = 0;
for (int m = 0; m < nwall; m++) {
if (xstyle[m] == VARIABLE) xflag = 1;
if (xflag || estyle[m] == VARIABLE || sstyle[m] == VARIABLE) varflag = 1;
if (estyle[m] == VARIABLE || sstyle[m] == VARIABLE) wstyle[m] = VARIABLE;
else wstyle[m] = CONSTANT;
}
eflag = 0;
for (int m = 0; m <= nwall; m++) ewall[m] = 0.0;
}
/* ---------------------------------------------------------------------- */
FixWall::~FixWall()
{
if (copymode) return;
for (int m = 0; m < nwall; m++) {
delete [] xstr[m];
delete [] estr[m];
delete [] sstr[m];
}
}
/* ---------------------------------------------------------------------- */
int FixWall::setmask()
{
int mask = 0;
// FLD implicit needs to invoke wall forces before pair style
if (fldflag) mask |= PRE_FORCE;
else mask |= POST_FORCE;
mask |= THERMO_ENERGY;
mask |= POST_FORCE_RESPA;
mask |= MIN_POST_FORCE;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixWall::init()
{
for (int m = 0; m < nwall; m++) {
if (xstyle[m] == VARIABLE) {
xindex[m] = input->variable->find(xstr[m]);
if (xindex[m] < 0)
error->all(FLERR,"Variable name for fix wall does not exist");
if (!input->variable->equalstyle(xindex[m]))
error->all(FLERR,"Variable for fix wall is invalid style");
}
if (estyle[m] == VARIABLE) {
eindex[m] = input->variable->find(estr[m]);
if (eindex[m] < 0)
error->all(FLERR,"Variable name for fix wall does not exist");
if (!input->variable->equalstyle(eindex[m]))
error->all(FLERR,"Variable for fix wall is invalid style");
}
if (sstyle[m] == VARIABLE) {
sindex[m] = input->variable->find(sstr[m]);
if (sindex[m] < 0)
error->all(FLERR,"Variable name for fix wall does not exist");
if (!input->variable->equalstyle(sindex[m]))
error->all(FLERR,"Variable for fix wall is invalid style");
}
}
// setup coefficients
for (int m = 0; m < nwall; m++) precompute(m);
if (strstr(update->integrate_style,"respa")) {
ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
}
}
/* ---------------------------------------------------------------------- */
void FixWall::setup(int vflag)
{
if (strstr(update->integrate_style,"verlet")) {
if (!fldflag) post_force(vflag);
} else {
((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
post_force_respa(vflag,ilevel_respa,0);
((Respa *) update->integrate)->copy_f_flevel(ilevel_respa);
}
}
/* ---------------------------------------------------------------------- */
void FixWall::min_setup(int vflag)
{
post_force(vflag);
}
/* ----------------------------------------------------------------------
only called if fldflag set, in place of post_force
------------------------------------------------------------------------- */
void FixWall::pre_force(int vflag)
{
post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixWall::post_force(int vflag)
{
// energy and virial setup
eflag = 0;
if (vflag) v_setup(vflag);
else evflag = 0;
for (int m = 0; m <= nwall; m++) ewall[m] = 0.0;
// coord = current position of wall
// evaluate variables if necessary, wrap with clear/add
// for epsilon/sigma variables need to re-invoke precompute()
if (varflag) modify->clearstep_compute();
double coord;
for (int m = 0; m < nwall; m++) {
if (xstyle[m] == VARIABLE) {
coord = input->variable->compute_equal(xindex[m]);
if (wallwhich[m] < YLO) coord *= xscale;
else if (wallwhich[m] < ZLO) coord *= yscale;
else coord *= zscale;
} else coord = coord0[m];
if (wstyle[m] == VARIABLE) {
if (estyle[m] == VARIABLE) {
epsilon[m] = input->variable->compute_equal(eindex[m]);
if (epsilon[m] < 0.0)
error->all(FLERR,"Variable evaluation in fix wall gave bad value");
}
if (sstyle[m] == VARIABLE) {
sigma[m] = input->variable->compute_equal(sindex[m]);
if (sigma[m] < 0.0)
error->all(FLERR,"Variable evaluation in fix wall gave bad value");
}
precompute(m);
}
wall_particle(m,wallwhich[m],coord);
}
if (varflag) modify->addstep_compute(update->ntimestep + 1);
}
/* ---------------------------------------------------------------------- */
void FixWall::post_force_respa(int vflag, int ilevel, int /*iloop*/)
{
if (ilevel == ilevel_respa) post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixWall::min_post_force(int vflag)
{
post_force(vflag);
}
/* ----------------------------------------------------------------------
energy of wall interaction
------------------------------------------------------------------------- */
double FixWall::compute_scalar()
{
// only sum across procs one time
if (eflag == 0) {
MPI_Allreduce(ewall,ewall_all,nwall+1,MPI_DOUBLE,MPI_SUM,world);
eflag = 1;
}
return ewall_all[0];
}
/* ----------------------------------------------------------------------
components of force on wall
------------------------------------------------------------------------- */
double FixWall::compute_vector(int n)
{
// only sum across procs one time
if (eflag == 0) {
MPI_Allreduce(ewall,ewall_all,nwall+1,MPI_DOUBLE,MPI_SUM,world);
eflag = 1;
}
return ewall_all[n+1];
}
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