Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F91086614
pair_sph_rhosum.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Thu, Nov 7, 18:25
Size
8 KB
Mime Type
text/x-c
Expires
Sat, Nov 9, 18:25 (2 d)
Engine
blob
Format
Raw Data
Handle
22193927
Attached To
rLAMMPS lammps
pair_sph_rhosum.cpp
View Options
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://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 "math.h"
#include "stdlib.h"
#include "pair_sph_rhosum.h"
#include "atom.h"
#include "force.h"
#include "comm.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "memory.h"
#include "error.h"
#include "neighbor.h"
#include "update.h"
#include "domain.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairSPHRhoSum::PairSPHRhoSum(LAMMPS *lmp) : Pair(lmp)
{
restartinfo = 0;
// set comm size needed by this Pair
comm_forward = 1;
first = 1;
}
/* ---------------------------------------------------------------------- */
PairSPHRhoSum::~PairSPHRhoSum() {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut);
}
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void PairSPHRhoSum::init_style() {
// need a full neighbor list
int irequest = neighbor->request(this);
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
}
/* ---------------------------------------------------------------------- */
void PairSPHRhoSum::compute(int eflag, int vflag) {
int i, j, ii, jj, jnum, itype, jtype;
double xtmp, ytmp, ztmp, delx, dely, delz;
double r, rsq, imass, h, ih, ihsq;
int *jlist;
double wf;
// neighbor list variables
int inum, *ilist, *numneigh, **firstneigh;
if (eflag || vflag)
ev_setup(eflag, vflag);
else
evflag = vflag_fdotr = 0;
double **x = atom->x;
double *rho = atom->rho;
int *type = atom->type;
double *mass = atom->mass;
// check consistency of pair coefficients
if (first) {
for (i = 1; i <= atom->ntypes; i++) {
for (j = 1; i <= atom->ntypes; i++) {
if (cutsq[i][j] > 0.0) {
if (!setflag[i][i] || !setflag[j][j]) {
if (comm->me == 0) {
printf(
"SPH particle types %d and %d interact, but not all of their single particle properties are set.\n",
i, j);
}
}
}
}
}
first = 0;
}
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// recompute density
// we use a full neighborlist here
if (nstep != 0) {
if ((update->ntimestep % nstep) == 0) {
// initialize density with self-contribution,
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
itype = type[i];
imass = mass[itype];
h = cut[itype][itype];
if (domain->dimension == 3) {
/*
// Lucy kernel, 3d
wf = 2.0889086280811262819e0 / (h * h * h);
*/
// quadric kernel, 3d
wf = 2.1541870227086614782 / (h * h * h);
} else {
/*
// Lucy kernel, 2d
wf = 1.5915494309189533576e0 / (h * h);
*/
// quadric kernel, 2d
wf = 1.5915494309189533576e0 / (h * h);
}
rho[i] = imass * wf;
}
// add density at each atom via kernel function overlap
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
jtype = type[j];
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq < cutsq[itype][jtype]) {
h = cut[itype][jtype];
ih = 1.0 / h;
ihsq = ih * ih;
if (domain->dimension == 3) {
/*
// Lucy kernel, 3d
r = sqrt(rsq);
wf = (h - r) * ihsq;
wf = 2.0889086280811262819e0 * (h + 3. * r) * wf * wf * wf * ih;
*/
// quadric kernel, 3d
wf = 1.0 - rsq * ihsq;
wf = wf * wf;
wf = wf * wf;
wf = 2.1541870227086614782e0 * wf * ihsq * ih;
} else {
// Lucy kernel, 2d
//r = sqrt(rsq);
//wf = (h - r) * ihsq;
//wf = 1.5915494309189533576e0 * (h + 3. * r) * wf * wf * wf;
// quadric kernel, 2d
wf = 1.0 - rsq * ihsq;
wf = wf * wf;
wf = wf * wf;
wf = 1.5915494309189533576e0 * wf * ihsq;
}
rho[i] += mass[jtype] * wf;
}
}
}
}
}
// communicate densities
comm->forward_comm_pair(this);
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
void PairSPHRhoSum::allocate() {
allocated = 1;
int n = atom->ntypes;
memory->create(setflag, n + 1, n + 1, "pair:setflag");
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
setflag[i][j] = 0;
memory->create(cutsq, n + 1, n + 1, "pair:cutsq");
memory->create(cut, n + 1, n + 1, "pair:cut");
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void PairSPHRhoSum::settings(int narg, char **arg) {
if (narg != 1)
error->all(FLERR,
"Illegal number of setting arguments for pair_style sph/rhosum");
nstep = force->inumeric(arg[0]);
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void PairSPHRhoSum::coeff(int narg, char **arg) {
if (narg != 3)
error->all(FLERR,"Incorrect number of args for sph/rhosum coefficients");
if (!allocated)
allocate();
int ilo, ihi, jlo, jhi;
force->bounds(arg[0], atom->ntypes, ilo, ihi);
force->bounds(arg[1], atom->ntypes, jlo, jhi);
double cut_one = force->numeric(arg[2]);
int count = 0;
for (int i = ilo; i <= ihi; i++) {
for (int j = MAX(jlo,i); j <= jhi; j++) {
//printf("setting cut[%d][%d] = %f\n", i, j, cut_one);
cut[i][j] = cut_one;
setflag[i][j] = 1;
count++;
}
}
if (count == 0)
error->all(FLERR,"Incorrect args for pair coefficients");
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double PairSPHRhoSum::init_one(int i, int j) {
if (setflag[i][j] == 0) {
error->all(FLERR,"All pair sph/rhosum coeffs are not set");
}
cut[j][i] = cut[i][j];
return cut[i][j];
}
/* ---------------------------------------------------------------------- */
double PairSPHRhoSum::single(int i, int j, int itype, int jtype, double rsq,
double factor_coul, double factor_lj, double &fforce) {
fforce = 0.0;
return 0.0;
}
/* ---------------------------------------------------------------------- */
int PairSPHRhoSum::pack_comm(int n, int *list, double *buf, int pbc_flag,
int *pbc) {
int i, j, m;
double *rho = atom->rho;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = rho[j];
}
return 1;
}
/* ---------------------------------------------------------------------- */
void PairSPHRhoSum::unpack_comm(int n, int first, double *buf) {
int i, m, last;
double *rho = atom->rho;
m = 0;
last = first + n;
for (i = first; i < last; i++)
rho[i] = buf[m++];
}
Event Timeline
Log In to Comment