110 lines
3.5 KiB
C++
110 lines
3.5 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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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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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 "fix_tdpd_source.h"
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#include "atom.h"
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#include "error.h"
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#include <cmath>
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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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/* ---------------------------------------------------------------------- */
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FixTDPDSource::FixTDPDSource(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (strcmp(style,"tdpd/source") != 0 && narg < 4)
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error->all(FLERR,"Illegal fix tdpd/source command");
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int iarg = 3;
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cc_index = utils::inumeric(FLERR,arg[iarg++],false,lmp);
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if (strcmp(arg[iarg],"sphere") == 0) option = 0;
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else if (strcmp(arg[iarg],"cuboid") == 0) option = 1;
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else error->all(FLERR,"Illegal fix tdpd/source command");
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iarg++;
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if (option == 0) {
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if (narg != 10 ) error->all(FLERR,"Illegal fix tdpd/source command (5 args for sphere)");
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center[0] = utils::numeric(FLERR,arg[iarg++],false,lmp);
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center[1] = utils::numeric(FLERR,arg[iarg++],false,lmp);
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center[2] = utils::numeric(FLERR,arg[iarg++],false,lmp);
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radius = utils::numeric(FLERR,arg[iarg++],false,lmp);
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value = utils::numeric(FLERR,arg[iarg++],false,lmp);
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}
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else if (option == 1) {
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if (narg != 12 ) error->all(FLERR,"Illegal fix tdpd/edpd command (7 args for cuboid)");
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center[0] = utils::numeric(FLERR,arg[iarg++],false,lmp);
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center[1] = utils::numeric(FLERR,arg[iarg++],false,lmp);
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center[2] = utils::numeric(FLERR,arg[iarg++],false,lmp);
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dLx = utils::numeric(FLERR,arg[iarg++],false,lmp);
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dLy = utils::numeric(FLERR,arg[iarg++],false,lmp);
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dLz = utils::numeric(FLERR,arg[iarg++],false,lmp);
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value = utils::numeric(FLERR,arg[iarg++],false,lmp);
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}
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else error->all(FLERR,"Illegal fix tdpd/source command");
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}
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/* ---------------------------------------------------------------------- */
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int FixTDPDSource::setmask()
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{
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int mask = 0;
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mask |= POST_FORCE;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixTDPDSource::init()
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{
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}
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/* ---------------------------------------------------------------------- */
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void FixTDPDSource::post_force(int /*vflag*/)
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{
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double **x = atom->x;
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double **cc_flux = atom->cc_flux;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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double drx, dry, drz, rsq;
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double radius_sq = radius*radius*radius;
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for (int i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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if (option == 0) {
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drx = x[i][0] - center[0];
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dry = x[i][1] - center[1];
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drz = x[i][2] - center[2];
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rsq = drx*drx + dry*dry + drz*drz;
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if (rsq < radius_sq)
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cc_flux[i][cc_index-1] += value;
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}
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else if (option == 1) {
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drx = x[i][0] - center[0];
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dry = x[i][1] - center[1];
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drz = x[i][2] - center[2];
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if (fabs(drx) <= 0.5*dLx && fabs(dry) <= 0.5*dLy && fabs(drz) <= 0.5*dLz)
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cc_flux[i][cc_index-1] += value;
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}
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}
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}
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}
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