forked from lijiext/lammps
167 lines
4.1 KiB
C++
167 lines
4.1 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 "fix_enforce2d.h"
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#include "atom.h"
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#include "update.h"
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#include "domain.h"
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#include "modify.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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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixEnforce2D::FixEnforce2D(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg),
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flist(NULL)
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{
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if (narg != 3) error->all(FLERR,"Illegal fix enforce2d command");
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nfixlist = 0;
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}
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/* ---------------------------------------------------------------------- */
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FixEnforce2D::~FixEnforce2D()
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{
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delete [] flist;
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}
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/* ---------------------------------------------------------------------- */
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int FixEnforce2D::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 FixEnforce2D::init()
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{
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if (domain->dimension == 3)
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error->all(FLERR,"Cannot use fix enforce2d with 3d simulation");
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// list of fixes with enforce2d methods
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nfixlist = 0;
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for (int i = 0; i < modify->nfix; i++)
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if (modify->fix[i]->enforce2d_flag) nfixlist++;
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if (nfixlist) {
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delete [] flist;
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flist = new Fix*[nfixlist];
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nfixlist = 0;
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for (int i = 0; i < modify->nfix; i++) {
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if (modify->fix[i]->enforce2d_flag)
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flist[nfixlist++] = modify->fix[i];
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixEnforce2D::setup(int vflag)
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{
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if (strstr(update->integrate_style,"verlet"))
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post_force(vflag);
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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(vflag,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 FixEnforce2D::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 FixEnforce2D::post_force(int vflag)
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{
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double **v = atom->v;
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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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if (igroup == atom->firstgroup) nlocal = atom->nfirst;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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v[i][2] = 0.0;
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f[i][2] = 0.0;
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}
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// for systems with omega/angmom/torque, zero x and y components
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if (atom->omega_flag) {
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double **omega = atom->omega;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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omega[i][0] = 0.0;
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omega[i][1] = 0.0;
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}
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}
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if (atom->angmom_flag) {
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double **angmom = atom->angmom;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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angmom[i][0] = 0.0;
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angmom[i][1] = 0.0;
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}
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}
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if (atom->torque_flag) {
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double **torque = atom->torque;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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torque[i][0] = 0.0;
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torque[i][1] = 0.0;
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}
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}
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// invoke other fixes that enforce 2d
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// fix rigid variants
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for (int m = 0; m < nfixlist; m++)
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flist[m]->enforce2d();
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}
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/* ---------------------------------------------------------------------- */
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void FixEnforce2D::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 FixEnforce2D::min_post_force(int vflag)
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{
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post_force(vflag);
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}
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