/* ---------------------------------------------------------------------- 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_edpd_source.h" #include #include #include "atom.h" #include "error.h" #include "force.h" using namespace LAMMPS_NS; using namespace FixConst; /* ---------------------------------------------------------------------- */ FixEDPDSource::FixEDPDSource(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { if (strcmp(style,"edpd/source") != 0 && narg < 4) error->all(FLERR,"Illegal fix edpd/source command"); int iarg = 3; if (strcmp(arg[iarg],"sphere") == 0) option = 0; else if (strcmp(arg[iarg],"cuboid") == 0) option = 1; else error->all(FLERR,"Illegal fix edpd/source command"); iarg++; if(option == 0){ if (narg != 9 ) error->all(FLERR,"Illegal fix edpd/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 != 11 ) error->all(FLERR,"Illegal fix edpd/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 edpd/source command"); } /* ---------------------------------------------------------------------- */ FixEDPDSource::~FixEDPDSource() { } /* ---------------------------------------------------------------------- */ int FixEDPDSource::setmask() { int mask = 0; mask |= POST_FORCE; return mask; } /* ---------------------------------------------------------------------- */ void FixEDPDSource::init() { } /* ---------------------------------------------------------------------- */ void FixEDPDSource::post_force(int /*vflag*/) { double **x = atom->x; double *edpd_flux = atom->edpd_flux; double *edpd_cv = atom->edpd_cv; 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) edpd_flux[i] += value*edpd_cv[i]; } 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) edpd_flux[i] += value*edpd_cv[i]; } } } }