forked from lijiext/lammps
100 lines
2.6 KiB
C++
100 lines
2.6 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "string.h"
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#include "stdlib.h"
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#include "fix_plane_force.h"
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#include "atom.h"
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#include "update.h"
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#include "respa.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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FixPlaneForce::FixPlaneForce(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg != 6) error->all("Illegal fix planeforce command");
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xdir = atof(arg[3]);
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ydir = atof(arg[4]);
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zdir = atof(arg[5]);
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}
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/* ---------------------------------------------------------------------- */
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int FixPlaneForce::setmask()
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{
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int mask = 0;
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mask |= POST_FORCE;
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mask |= POST_FORCE_RESPA;
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mask |= MIN_POST_FORCE;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixPlaneForce::setup()
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{
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if (strcmp(update->integrate_style,"verlet") == 0)
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post_force(1);
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else {
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int nlevels_respa = ((Respa *) update->integrate)->nlevels;
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for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
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((Respa *) update->integrate)->copy_flevel_f(ilevel);
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post_force_respa(1,ilevel,0);
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((Respa *) update->integrate)->copy_f_flevel(ilevel);
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixPlaneForce::min_setup()
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{
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post_force(1);
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}
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/* ---------------------------------------------------------------------- */
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void FixPlaneForce::post_force(int vflag)
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{
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double **f = atom->f;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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double dot;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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dot = f[i][0]*xdir + f[i][1]*ydir + f[i][2]*zdir;
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f[i][0] -= dot * xdir;
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f[i][1] -= dot * ydir;
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f[i][2] -= dot * zdir;
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixPlaneForce::post_force_respa(int vflag, int ilevel, int iloop)
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{
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post_force(vflag);
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}
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/* ---------------------------------------------------------------------- */
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void FixPlaneForce::min_post_force(int vflag)
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{
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post_force(vflag);
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}
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