// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, 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. ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Contributing author: Zheng GONG (ENS de Lyon, z.gong@outlook.com) ------------------------------------------------------------------------- */ #include "fix_accelerate_cos.h" #include "atom.h" #include "domain.h" #include "error.h" #include "force.h" #include "math_const.h" #include using namespace LAMMPS_NS; using namespace FixConst; /* ---------------------------------------------------------------------- */ FixAccelerateCos::FixAccelerateCos(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { if (narg < 4) error->all(FLERR, "Illegal fix accelerate/cos command"); acceleration = utils::numeric(FLERR, arg[3],false,lmp); if (domain->dimension == 2) error->all(FLERR,"Fix accelerate/cos cannot be used with 2d systems"); } /* ---------------------------------------------------------------------- */ int FixAccelerateCos::setmask() { int mask = 0; mask |= POST_FORCE; return mask; } /* ---------------------------------------------------------------------- */ void FixAccelerateCos::setup(int vflag) { post_force(vflag); } /* ---------------------------------------------------------------------- */ void FixAccelerateCos::post_force(int /* vflag */) { double **x = atom->x; double **f = atom->f; int *type = atom->type; double *mass = atom->mass; double *rmass = atom->rmass; int *mask = atom->mask; int nlocal = atom->nlocal; double massone, force_x, acc_x; double zlo = domain->boxlo[2]; double zhi = domain->boxhi[2]; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { if (rmass) massone = rmass[i]; else massone = mass[type[i]]; acc_x = acceleration * cos(MathConst::MY_2PI * (x[i][2] - zlo) / (zhi - zlo)); force_x = acc_x * massone * force->mvv2e; f[i][0] += force_x; } }