// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, 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_tdpd_source.h" #include "atom.h" #include "error.h" #include #include 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 = utils::inumeric(FLERR,arg[iarg++],false,lmp); 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] = utils::numeric(FLERR,arg[iarg++],false,lmp); center[1] = utils::numeric(FLERR,arg[iarg++],false,lmp); center[2] = utils::numeric(FLERR,arg[iarg++],false,lmp); radius = utils::numeric(FLERR,arg[iarg++],false,lmp); value = utils::numeric(FLERR,arg[iarg++],false,lmp); } else if (option == 1) { if (narg != 12 ) error->all(FLERR,"Illegal fix tdpd/edpd command (7 args for cuboid)"); center[0] = utils::numeric(FLERR,arg[iarg++],false,lmp); center[1] = utils::numeric(FLERR,arg[iarg++],false,lmp); center[2] = utils::numeric(FLERR,arg[iarg++],false,lmp); dLx = utils::numeric(FLERR,arg[iarg++],false,lmp); dLy = utils::numeric(FLERR,arg[iarg++],false,lmp); dLz = utils::numeric(FLERR,arg[iarg++],false,lmp); value = utils::numeric(FLERR,arg[iarg++],false,lmp); } else error->all(FLERR,"Illegal fix tdpd/source command"); } /* ---------------------------------------------------------------------- */ 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 (fabs(drx) <= 0.5*dLx && fabs(dry) <= 0.5*dLy && fabs(drz) <= 0.5*dLz) cc_flux[i][cc_index-1] += value; } } } }