/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org 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_lineforce.h" #include "atom.h" #include "error.h" #include "respa.h" #include "update.h" #include using namespace LAMMPS_NS; using namespace FixConst; /* ---------------------------------------------------------------------- */ FixLineForce::FixLineForce(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { dynamic_group_allow = 1; if (narg != 6) error->all(FLERR, "Illegal fix lineforce command"); xdir = utils::numeric(FLERR, arg[3], false, lmp); ydir = utils::numeric(FLERR, arg[4], false, lmp); zdir = utils::numeric(FLERR, arg[5], false, lmp); double len = sqrt(xdir * xdir + ydir * ydir + zdir * zdir); if (len == 0.0) error->all(FLERR, "Illegal fix lineforce command"); xdir /= len; ydir /= len; zdir /= len; } /* ---------------------------------------------------------------------- */ int FixLineForce::setmask() { int mask = 0; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; mask |= MIN_POST_FORCE; return mask; } /* ---------------------------------------------------------------------- */ void FixLineForce::setup(int vflag) { if (utils::strmatch(update->integrate_style, "^verlet")) post_force(vflag); else { int nlevels_respa = (dynamic_cast(update->integrate))->nlevels; for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) { (dynamic_cast(update->integrate))->copy_flevel_f(ilevel); post_force_respa(vflag, ilevel, 0); (dynamic_cast(update->integrate))->copy_f_flevel(ilevel); } } } /* ---------------------------------------------------------------------- */ void FixLineForce::min_setup(int vflag) { post_force(vflag); } /* ---------------------------------------------------------------------- */ void FixLineForce::post_force(int /*vflag*/) { double **f = atom->f; int *mask = atom->mask; int nlocal = atom->nlocal; double dot; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { dot = f[i][0] * xdir + f[i][1] * ydir + f[i][2] * zdir; f[i][0] = dot * xdir; f[i][1] = dot * ydir; f[i][2] = dot * zdir; } } /* ---------------------------------------------------------------------- */ void FixLineForce::post_force_respa(int vflag, int /*ilevel*/, int /*iloop*/) { post_force(vflag); } /* ---------------------------------------------------------------------- */ void FixLineForce::min_post_force(int vflag) { post_force(vflag); }