forked from lijiext/lammps
123 lines
3.1 KiB
C++
123 lines
3.1 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 "stdio.h"
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#include "string.h"
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#include "fix_external.h"
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#include "atom.h"
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#include "update.h"
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#include "memory.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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FixExternal::FixExternal(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg != 3) error->all(FLERR,"Illegal fix external command");
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callback = NULL;
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nmax = 0;
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fexternal = NULL;
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}
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/* ---------------------------------------------------------------------- */
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FixExternal::~FixExternal()
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{
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memory->destroy(fexternal);
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}
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/* ---------------------------------------------------------------------- */
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int FixExternal::setmask()
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{
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int mask = 0;
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mask |= POST_FORCE;
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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 FixExternal::init()
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{
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if (callback == NULL)
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error->all(FLERR,"Fix external callback function not set");
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}
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/* ---------------------------------------------------------------------- */
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void FixExternal::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 FixExternal::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 FixExternal::post_force(int vflag)
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{
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if (atom->nlocal > nmax) {
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memory->destroy(fexternal);
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nmax = atom->nmax;
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memory->create(fexternal,nmax,3,"external:fexternal");
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}
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// invoke the callback in driver program
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// it will fill fexternal with forces
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(this->callback)(ptr_caller,update->ntimestep,
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atom->nlocal,atom->tag,atom->x,fexternal);
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// add forces from fexternal to atoms in group
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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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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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f[i][0] += fexternal[i][0];
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f[i][1] += fexternal[i][1];
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f[i][2] += fexternal[i][2];
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixExternal::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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external caller sets a callback function to invoke in post_force()
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------------------------------------------------------------------------- */
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void FixExternal::set_callback(FnPtr caller_callback, void *caller_ptr)
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{
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callback = caller_callback;
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ptr_caller = caller_ptr;
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}
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