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fix_tdpd_source.cpp
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Sun, May 26, 12:24

fix_tdpd_source.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 <stdlib.h>
#include <string.h>
#include "fix_tdpd_source.h"
#include "atom.h"
#include "comm.h"
#include "update.h"
#include "modify.h"
#include "domain.h"
#include "lattice.h"
#include "input.h"
#include "variable.h"
#include "error.h"
#include "force.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixTDPDSource::FixTDPDSource(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (strcmp(style,"tdpd/source") != 0 && narg < 4)
error->all(FLERR,"Illegal fix tdpd/source command");
int iarg = 3;
cc_index = force->inumeric(FLERR,arg[iarg++]);
if (strcmp(arg[iarg],"sphere") == 0) option = 0;
else if (strcmp(arg[iarg],"cuboid") == 0) option = 1;
else error->all(FLERR,"Illegal fix tdpd/source command");
iarg++;
if(option == 0){
if (narg != 10 ) error->all(FLERR,"Illegal fix tdpd/source command (5 args for sphere)");
center[0] = force->numeric(FLERR,arg[iarg++]);
center[1] = force->numeric(FLERR,arg[iarg++]);
center[2] = force->numeric(FLERR,arg[iarg++]);
radius = force->numeric(FLERR,arg[iarg++]);
value = force->numeric(FLERR,arg[iarg++]);
}
else if(option == 1){
if (narg != 12 ) error->all(FLERR,"Illegal fix tdpd/edpd command (7 args for cuboid)");
center[0] = force->numeric(FLERR,arg[iarg++]);
center[1] = force->numeric(FLERR,arg[iarg++]);
center[2] = force->numeric(FLERR,arg[iarg++]);
dLx = force->numeric(FLERR,arg[iarg++]);
dLy = force->numeric(FLERR,arg[iarg++]);
dLz = force->numeric(FLERR,arg[iarg++]);
value = force->numeric(FLERR,arg[iarg++]);
}
else error->all(FLERR,"Illegal fix tdpd/source command");
}
/* ---------------------------------------------------------------------- */
FixTDPDSource::~FixTDPDSource()
{
}
/* ---------------------------------------------------------------------- */
int FixTDPDSource::setmask()
{
int mask = 0;
mask |= POST_FORCE;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixTDPDSource::init()
{
}
/* ---------------------------------------------------------------------- */
void FixTDPDSource::post_force(int vflag)
{
double **x = atom->x;
double **cc_flux = atom->cc_flux;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double drx, dry, drz, rsq;
double radius_sq = radius*radius*radius;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
if(option == 0){
drx = x[i][0] - center[0];
dry = x[i][1] - center[1];
drz = x[i][2] - center[2];
rsq = drx*drx + dry*dry + drz*drz;
if(rsq < radius_sq)
cc_flux[i][cc_index-1] += value;
}
else if(option == 1){
drx = x[i][0] - center[0];
dry = x[i][1] - center[1];
drz = x[i][2] - center[2];
if(abs(drx) <= 0.5*dLx && abs(dry) <= 0.5*dLy && abs(drz) <= 0.5*dLz)
cc_flux[i][cc_index-1] += value;
}
}
}
}

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