108 lines
3.0 KiB
C++
108 lines
3.0 KiB
C++
// 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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#include "fix_sph_stationary.h"
|
|
#include "atom.h"
|
|
#include "force.h"
|
|
#include "update.h"
|
|
#include "error.h"
|
|
|
|
using namespace LAMMPS_NS;
|
|
using namespace FixConst;
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
FixSPHStationary::FixSPHStationary(LAMMPS *lmp, int narg, char **arg) :
|
|
Fix(lmp, narg, arg) {
|
|
|
|
if ((atom->esph_flag != 1) || (atom->rho_flag != 1))
|
|
error->all(FLERR,
|
|
"Fix sph/stationary command requires atom_style with both energy and density, e.g. meso");
|
|
|
|
if (narg != 3)
|
|
error->all(FLERR,"Illegal number of arguments for fix sph/stationary command");
|
|
|
|
time_integrate = 0;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
int FixSPHStationary::setmask() {
|
|
int mask = 0;
|
|
mask |= INITIAL_INTEGRATE;
|
|
mask |= FINAL_INTEGRATE;
|
|
return mask;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void FixSPHStationary::init() {
|
|
dtv = update->dt;
|
|
dtf = 0.5 * update->dt * force->ftm2v;
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
allow for both per-type and per-atom mass
|
|
------------------------------------------------------------------------- */
|
|
|
|
void FixSPHStationary::initial_integrate(int /*vflag*/) {
|
|
|
|
double *rho = atom->rho;
|
|
double *drho = atom->drho;
|
|
double *esph = atom->esph;
|
|
double *desph = atom->desph;
|
|
|
|
int *mask = atom->mask;
|
|
int nlocal = atom->nlocal;
|
|
int i;
|
|
|
|
if (igroup == atom->firstgroup)
|
|
nlocal = atom->nfirst;
|
|
|
|
for (i = 0; i < nlocal; i++) {
|
|
if (mask[i] & groupbit) {
|
|
esph[i] += dtf * desph[i]; // half-step update of particle internal energy
|
|
rho[i] += dtf * drho[i]; // ... and density
|
|
}
|
|
}
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void FixSPHStationary::final_integrate() {
|
|
|
|
double *esph = atom->esph;
|
|
double *desph = atom->desph;
|
|
double *rho = atom->rho;
|
|
double *drho = atom->drho;
|
|
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) {
|
|
esph[i] += dtf * desph[i];
|
|
rho[i] += dtf * drho[i];
|
|
}
|
|
}
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void FixSPHStationary::reset_dt() {
|
|
dtv = update->dt;
|
|
dtf = 0.5 * update->dt * force->ftm2v;
|
|
}
|