/* ---------------------------------------------------------------------- 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 "math.h" #include "string.h" #include "stdlib.h" #include "fix_planeforce.h" #include "atom.h" #include "update.h" #include "respa.h" #include "error.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ FixPlaneForce::FixPlaneForce(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { if (narg != 6) error->all("Illegal fix planeforce command"); xdir = atof(arg[3]); ydir = atof(arg[4]); zdir = atof(arg[5]); double len = sqrt(xdir*xdir + ydir*ydir + zdir*zdir); if (len == 0.0) error->all("Illegal fix planeforce command"); xdir /= len; ydir /= len; zdir /= len; } /* ---------------------------------------------------------------------- */ int FixPlaneForce::setmask() { int mask = 0; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; mask |= MIN_POST_FORCE; return mask; } /* ---------------------------------------------------------------------- */ void FixPlaneForce::setup(int vflag) { if (strcmp(update->integrate_style,"verlet") == 0) 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 FixPlaneForce::min_setup(int vflag) { post_force(vflag); } /* ---------------------------------------------------------------------- */ void FixPlaneForce::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 FixPlaneForce::post_force_respa(int vflag, int ilevel, int iloop) { post_force(vflag); } /* ---------------------------------------------------------------------- */ void FixPlaneForce::min_post_force(int vflag) { post_force(vflag); }