/* ---------------------------------------------------------------------- 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 "string.h" #include "fix_enforce2d.h" #include "atom.h" #include "update.h" #include "domain.h" #include "respa.h" #include "error.h" using namespace LAMMPS_NS; using namespace FixConst; /* ---------------------------------------------------------------------- */ FixEnforce2D::FixEnforce2D(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { if (narg != 3) error->all(FLERR,"Illegal fix enforce2d command"); } /* ---------------------------------------------------------------------- */ int FixEnforce2D::setmask() { int mask = 0; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; mask |= MIN_POST_FORCE; return mask; } /* ---------------------------------------------------------------------- */ void FixEnforce2D::init() { if (domain->dimension == 3) error->all(FLERR,"Cannot use fix enforce2d with 3d simulation"); } /* ---------------------------------------------------------------------- */ void FixEnforce2D::setup(int vflag) { if (strstr(update->integrate_style,"verlet")) post_force(vflag); else { int nlevels_respa = ((Respa *) update->integrate)->nlevels; for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) { ((Respa *) update->integrate)->copy_flevel_f(ilevel); post_force_respa(vflag,ilevel,0); ((Respa *) update->integrate)->copy_f_flevel(ilevel); } } } /* ---------------------------------------------------------------------- */ void FixEnforce2D::min_setup(int vflag) { post_force(vflag); } /* ---------------------------------------------------------------------- */ void FixEnforce2D::post_force(int vflag) { double **v = atom->v; double **f = atom->f; int *mask = atom->mask; int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { v[i][2] = 0.0; f[i][2] = 0.0; } // for systems with omega/angmom/torque, zero x and y components if (atom->omega_flag) { double **omega = atom->omega; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { omega[i][0] = 0.0; omega[i][1] = 0.0; } } if (atom->angmom_flag) { double **angmom = atom->angmom; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { angmom[i][0] = 0.0; angmom[i][1] = 0.0; } } if (atom->torque_flag) { double **torque = atom->torque; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { torque[i][0] = 0.0; torque[i][1] = 0.0; } } } /* ---------------------------------------------------------------------- */ void FixEnforce2D::post_force_respa(int vflag, int ilevel, int iloop) { post_force(vflag); } /* ---------------------------------------------------------------------- */ void FixEnforce2D::min_post_force(int vflag) { post_force(vflag); }