/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://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 "fix_enforce2d.h" #include "atom.h" #include "domain.h" #include "error.h" #include "modify.h" #include "respa.h" #include "update.h" using namespace LAMMPS_NS; using namespace FixConst; /* ---------------------------------------------------------------------- */ FixEnforce2D::FixEnforce2D(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), flist(nullptr) { if (narg != 3) error->all(FLERR,"Illegal fix enforce2d command"); nfixlist = 0; } /* ---------------------------------------------------------------------- */ FixEnforce2D::~FixEnforce2D() { if (copymode) return; delete [] flist; } /* ---------------------------------------------------------------------- */ 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"); // list of fixes with enforce2d methods nfixlist = 0; for (int i = 0; i < modify->nfix; i++) if (modify->fix[i]->enforce2d_flag) nfixlist++; if (nfixlist) { int myindex = -1; delete [] flist; flist = new Fix*[nfixlist]; nfixlist = 0; for (int i = 0; i < modify->nfix; i++) { if (modify->fix[i]->enforce2d_flag) { if (myindex < 0) flist[nfixlist++] = modify->fix[i]; else error->all(FLERR,fmt::format("Fix enforce2d must be defined after fix {}", modify->fix[i]->style)); } if (modify->fix[i] == this) myindex = i; } } } /* ---------------------------------------------------------------------- */ void FixEnforce2D::setup(int vflag) { if (utils::strmatch(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; } } // invoke other fixes that enforce 2d // fix rigid variants for (int m = 0; m < nfixlist; m++) flist[m]->enforce2d(); } /* ---------------------------------------------------------------------- */ void FixEnforce2D::post_force_respa(int vflag, int /*ilevel*/, int /*iloop*/) { post_force(vflag); } /* ---------------------------------------------------------------------- */ void FixEnforce2D::min_post_force(int vflag) { post_force(vflag); }