127 lines
3.4 KiB
C++
127 lines
3.4 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_add_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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FixAddForce::FixAddForce(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 addforce command");
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xvalue = atof(arg[3]);
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yvalue = atof(arg[4]);
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zvalue = atof(arg[5]);
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force_flag = 0;
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foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
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}
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/* ---------------------------------------------------------------------- */
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int FixAddForce::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 FixAddForce::init()
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{
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if (strcmp(update->integrate_style,"respa") == 0)
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nlevels_respa = ((Respa *) update->integrate)->nlevels;
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}
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/* ---------------------------------------------------------------------- */
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void FixAddForce::setup(int vflag)
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{
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if (strcmp(update->integrate_style,"verlet") == 0)
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post_force(vflag);
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else {
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((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
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post_force_respa(vflag,nlevels_respa-1,0);
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((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixAddForce::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 FixAddForce::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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foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
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force_flag = 0;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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foriginal[0] += f[i][0];
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foriginal[1] += f[i][1];
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foriginal[2] += f[i][2];
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f[i][0] += xvalue;
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f[i][1] += yvalue;
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f[i][2] += zvalue;
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixAddForce::post_force_respa(int vflag, int ilevel, int iloop)
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{
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if (ilevel == nlevels_respa-1) post_force(vflag);
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}
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/* ---------------------------------------------------------------------- */
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void FixAddForce::min_post_force(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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return components of total force on fix group before force was changed
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------------------------------------------------------------------------- */
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double FixAddForce::compute_vector(int n)
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{
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// only sum across procs one time
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if (force_flag == 0) {
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MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
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force_flag = 1;
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}
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return foriginal_all[n];
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}
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