mirror of https://github.com/lammps/lammps.git
112 lines
3.0 KiB
C++
112 lines
3.0 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, 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 "fix_lineforce.h"
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#include "atom.h"
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#include "error.h"
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#include "respa.h"
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#include "update.h"
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#include <cmath>
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixLineForce::FixLineForce(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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dynamic_group_allow = 1;
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if (narg != 6) error->all(FLERR,"Illegal fix lineforce command");
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xdir = utils::numeric(FLERR,arg[3],false,lmp);
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ydir = utils::numeric(FLERR,arg[4],false,lmp);
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zdir = utils::numeric(FLERR,arg[5],false,lmp);
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double len = sqrt(xdir*xdir + ydir*ydir + zdir*zdir);
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if (len == 0.0) error->all(FLERR,"Illegal fix lineforce command");
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xdir /= len;
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ydir /= len;
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zdir /= len;
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}
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/* ---------------------------------------------------------------------- */
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int FixLineForce::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 FixLineForce::setup(int vflag)
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{
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if (utils::strmatch(update->integrate_style,"^verlet"))
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post_force(vflag);
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else {
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int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
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for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
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(dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
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post_force_respa(vflag,ilevel,0);
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(dynamic_cast<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 FixLineForce::min_setup(int vflag)
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{
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post_force(vflag);
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}
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/* ---------------------------------------------------------------------- */
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void FixLineForce::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 FixLineForce::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 FixLineForce::min_post_force(int vflag)
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{
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post_force(vflag);
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}
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