git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@937 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -12,29 +12,29 @@
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "neighbor.h"
|
||||
#include "neigh_list.h"
|
||||
#include "atom.h"
|
||||
#include "memory.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
enum{NSQ,BIN,MULTI}; // also in neighbor.cpp
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
routines to create a stencil = list of bin offsets
|
||||
stencil = bins whose closest corner to central bin is within cutoff
|
||||
sx,sy,sz = bin bounds = furthest the stencil could possibly extend
|
||||
3d creates xyz stencil, 2d creates xy stencil
|
||||
for half neigh list with partial Newton:
|
||||
for half list with newton off:
|
||||
stencil is all surrounding bins
|
||||
stencil includes self
|
||||
for half neigh list with full Newton:
|
||||
regardless of triclinic
|
||||
for half list with newton on:
|
||||
stencil is bins to the "upper right" of central bin
|
||||
stencil does not include self
|
||||
for half neigh list with triclinic:
|
||||
for half list with triclinic:
|
||||
stencil is all bins in z-plane of self and above, but not below
|
||||
in 2d is all bins in y-plane of self and above, but not below
|
||||
stencil includes self
|
||||
for full neigh list:
|
||||
for full list:
|
||||
stencil is all surrounding bins including self
|
||||
regardless of newton on/off or triclinic
|
||||
for multi:
|
||||
@ -45,114 +45,157 @@ enum{NSQ,BIN,MULTI}; // also in neighbor.cpp
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_allocate(int sx, int sy, int sz)
|
||||
void Neighbor::stencil_half_bin_2d_no_newton(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i;
|
||||
int i,j;
|
||||
int *stencil = list->stencil;
|
||||
int nstencil = 0;
|
||||
|
||||
// for 2d, sz = 0
|
||||
for (j = -sy; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++)
|
||||
if (bin_distance(i,j,0) < cutneighmaxsq)
|
||||
stencil[nstencil++] = j*mbinx + i;
|
||||
|
||||
int nmax = (2*sz+1) * (2*sy+1) * (2*sx+1);
|
||||
|
||||
if (half) {
|
||||
if (style == BIN) {
|
||||
if (nmax > maxstencil) {
|
||||
maxstencil = nmax;
|
||||
memory->sfree(stencil);
|
||||
stencil = (int *) memory->smalloc(nmax*sizeof(int),"neigh:stencil");
|
||||
}
|
||||
|
||||
} else {
|
||||
int n = atom->ntypes;
|
||||
if (nstencil_multi == NULL) {
|
||||
maxstencil_multi = 0;
|
||||
nstencil_multi = new int[n+1];
|
||||
stencil_multi = new int*[n+1];
|
||||
distsq_multi = new double*[n+1];
|
||||
for (i = 1; i <= n; i++) {
|
||||
nstencil_multi[i] = 0;
|
||||
stencil_multi[i] = NULL;
|
||||
distsq_multi[i] = NULL;
|
||||
}
|
||||
}
|
||||
if (nmax > maxstencil_multi) {
|
||||
maxstencil_multi = nmax;
|
||||
for (int i = 1; i <= n; i++) {
|
||||
memory->sfree(stencil_multi[i]);
|
||||
memory->sfree(distsq_multi[i]);
|
||||
stencil_multi[i] = (int *)
|
||||
memory->smalloc(nmax*sizeof(int),"neigh:stencil_multi");
|
||||
distsq_multi[i] = (double *) memory->smalloc(nmax*sizeof(double),
|
||||
"neigh:distsq_multi");
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
if (full) {
|
||||
if (style == BIN) {
|
||||
if (nmax > maxstencil_full) {
|
||||
maxstencil_full = nmax;
|
||||
memory->sfree(stencil_full);
|
||||
stencil_full = (int *) memory->smalloc(nmax*sizeof(int),
|
||||
"neigh:stencil_full");
|
||||
}
|
||||
|
||||
} else {
|
||||
int n = atom->ntypes;
|
||||
if (nstencil_full_multi == NULL) {
|
||||
maxstencil_full_multi = 0;
|
||||
nstencil_full_multi = new int[n+1];
|
||||
stencil_full_multi = new int*[n+1];
|
||||
distsq_full_multi = new double*[n+1];
|
||||
for (i = 1; i <= n; i++) {
|
||||
nstencil_full_multi[i] = 0;
|
||||
stencil_full_multi[i] = NULL;
|
||||
distsq_full_multi[i] = NULL;
|
||||
}
|
||||
}
|
||||
if (nmax > maxstencil_full_multi) {
|
||||
maxstencil_full_multi = nmax;
|
||||
for (int i = 1; i <= n; i++) {
|
||||
memory->sfree(stencil_full_multi[i]);
|
||||
memory->sfree(distsq_full_multi[i]);
|
||||
stencil_full_multi[i] = (int *)
|
||||
memory->smalloc(nmax*sizeof(int),"neigh:stencil_full_multi");
|
||||
distsq_full_multi[i] =
|
||||
(double *) memory->smalloc(nmax*sizeof(double),
|
||||
"neigh:distsq_full_multi");
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
list->nstencil = nstencil;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_none(int sx, int sy, int sz) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_3d_no_newton(int sx, int sy, int sz)
|
||||
void Neighbor::stencil_half_bin_3d_no_newton(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,k;
|
||||
nstencil = 0;
|
||||
int *stencil = list->stencil;
|
||||
int nstencil = 0;
|
||||
|
||||
for (k = -sz; k <= sz; k++)
|
||||
for (j = -sy; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++)
|
||||
if (bin_distance(i,j,k) < cutneighmaxsq)
|
||||
stencil[nstencil++] = k*mbiny*mbinx + j*mbinx + i;
|
||||
|
||||
list->nstencil = nstencil;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_3d_no_newton_multi(int sx, int sy, int sz)
|
||||
void Neighbor::stencil_half_bin_2d_newton(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j;
|
||||
int *stencil = list->stencil;
|
||||
int nstencil = 0;
|
||||
|
||||
for (j = 0; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++)
|
||||
if (j > 0 || (j == 0 && i > 0))
|
||||
if (bin_distance(i,j,0) < cutneighmaxsq)
|
||||
stencil[nstencil++] = j*mbinx + i;
|
||||
|
||||
list->nstencil = nstencil;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_bin_3d_newton(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,k;
|
||||
int *stencil = list->stencil;
|
||||
int nstencil = 0;
|
||||
|
||||
for (k = 0; k <= sz; k++)
|
||||
for (j = -sy; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++)
|
||||
if (k > 0 || j > 0 || (j == 0 && i > 0))
|
||||
if (bin_distance(i,j,k) < cutneighmaxsq)
|
||||
stencil[nstencil++] = k*mbiny*mbinx + j*mbinx + i;
|
||||
|
||||
list->nstencil = nstencil;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_bin_2d_newton_tri(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j;
|
||||
int *stencil = list->stencil;
|
||||
int nstencil = 0;
|
||||
|
||||
for (j = 0; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++)
|
||||
if (bin_distance(i,j,0) < cutneighmaxsq)
|
||||
stencil[nstencil++] = j*mbinx + i;
|
||||
|
||||
list->nstencil = nstencil;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_bin_3d_newton_tri(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,k;
|
||||
int *stencil = list->stencil;
|
||||
int nstencil = 0;
|
||||
|
||||
for (k = 0; k <= sz; k++)
|
||||
for (j = -sy; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++)
|
||||
if (bin_distance(i,j,k) < cutneighmaxsq)
|
||||
stencil[nstencil++] = k*mbiny*mbinx + j*mbinx + i;
|
||||
|
||||
list->nstencil = nstencil;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_multi_2d_no_newton(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,n;
|
||||
double rsq,typesq;
|
||||
int *s;
|
||||
double *distsq;
|
||||
|
||||
int *nstencil_multi = list->nstencil_multi;
|
||||
int **stencil_multi = list->stencil_multi;
|
||||
double **distsq_multi = list->distsq_multi;
|
||||
|
||||
int ntypes = atom->ntypes;
|
||||
for (int itype = 1; itype <= ntypes; itype++) {
|
||||
typesq = cuttypesq[itype];
|
||||
s = stencil_multi[itype];
|
||||
distsq = distsq_multi[itype];
|
||||
n = 0;
|
||||
for (j = -sy; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++) {
|
||||
rsq = bin_distance(i,j,0);
|
||||
if (rsq < typesq) {
|
||||
distsq[n] = rsq;
|
||||
s[n++] = j*mbinx + i;
|
||||
}
|
||||
}
|
||||
nstencil_multi[itype] = n;
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_multi_3d_no_newton(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,k,n;
|
||||
double rsq,typesq;
|
||||
int *s;
|
||||
double *distsq;
|
||||
|
||||
int *nstencil_multi = list->nstencil_multi;
|
||||
int **stencil_multi = list->stencil_multi;
|
||||
double **distsq_multi = list->distsq_multi;
|
||||
|
||||
int ntypes = atom->ntypes;
|
||||
for (int itype = 1; itype <= ntypes; itype++) {
|
||||
typesq = cuttypesq[itype];
|
||||
@ -174,28 +217,51 @@ void Neighbor::stencil_half_3d_no_newton_multi(int sx, int sy, int sz)
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_3d_newton(int sx, int sy, int sz)
|
||||
void Neighbor::stencil_half_multi_2d_newton(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,k;
|
||||
nstencil = 0;
|
||||
int i,j,n;
|
||||
double rsq,typesq;
|
||||
int *s;
|
||||
double *distsq;
|
||||
|
||||
for (k = 0; k <= sz; k++)
|
||||
for (j = -sy; j <= sy; j++)
|
||||
int *nstencil_multi = list->nstencil_multi;
|
||||
int **stencil_multi = list->stencil_multi;
|
||||
double **distsq_multi = list->distsq_multi;
|
||||
|
||||
int ntypes = atom->ntypes;
|
||||
for (int itype = 1; itype <= ntypes; itype++) {
|
||||
typesq = cuttypesq[itype];
|
||||
s = stencil_multi[itype];
|
||||
distsq = distsq_multi[itype];
|
||||
n = 0;
|
||||
for (j = 0; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++)
|
||||
if (k > 0 || j > 0 || (j == 0 && i > 0))
|
||||
if (bin_distance(i,j,k) < cutneighmaxsq)
|
||||
stencil[nstencil++] = k*mbiny*mbinx + j*mbinx + i;
|
||||
if (j > 0 || (j == 0 && i > 0)) {
|
||||
rsq = bin_distance(i,j,0);
|
||||
if (rsq < typesq) {
|
||||
distsq[n] = rsq;
|
||||
s[n++] = j*mbinx + i;
|
||||
}
|
||||
}
|
||||
nstencil_multi[itype] = n;
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_3d_newton_multi(int sx, int sy, int sz)
|
||||
void Neighbor::stencil_half_multi_3d_newton(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,k,n;
|
||||
double rsq,typesq;
|
||||
int *s;
|
||||
double *distsq;
|
||||
|
||||
int *nstencil_multi = list->nstencil_multi;
|
||||
int **stencil_multi = list->stencil_multi;
|
||||
double **distsq_multi = list->distsq_multi;
|
||||
|
||||
int ntypes = atom->ntypes;
|
||||
for (int itype = 1; itype <= ntypes; itype++) {
|
||||
typesq = cuttypesq[itype];
|
||||
@ -218,27 +284,51 @@ void Neighbor::stencil_half_3d_newton_multi(int sx, int sy, int sz)
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_3d_newton_tri(int sx, int sy, int sz)
|
||||
void Neighbor::stencil_half_multi_2d_newton_tri(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,k;
|
||||
nstencil = 0;
|
||||
int i,j,n;
|
||||
double rsq,typesq;
|
||||
int *s;
|
||||
double *distsq;
|
||||
|
||||
for (k = 0; k <= sz; k++)
|
||||
for (j = -sy; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++)
|
||||
if (bin_distance(i,j,k) < cutneighmaxsq)
|
||||
stencil[nstencil++] = k*mbiny*mbinx + j*mbinx + i;
|
||||
int *nstencil_multi = list->nstencil_multi;
|
||||
int **stencil_multi = list->stencil_multi;
|
||||
double **distsq_multi = list->distsq_multi;
|
||||
|
||||
int ntypes = atom->ntypes;
|
||||
for (int itype = 1; itype <= ntypes; itype++) {
|
||||
typesq = cuttypesq[itype];
|
||||
s = stencil_multi[itype];
|
||||
distsq = distsq_multi[itype];
|
||||
n = 0;
|
||||
for (j = 0; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++) {
|
||||
rsq = bin_distance(i,j,0);
|
||||
if (rsq < typesq) {
|
||||
distsq[n] = rsq;
|
||||
s[n++] = j*mbinx + i;
|
||||
}
|
||||
}
|
||||
nstencil_multi[itype] = n;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_3d_newton_multi_tri(int sx, int sy, int sz)
|
||||
void Neighbor::stencil_half_multi_3d_newton_tri(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,k,n;
|
||||
double rsq,typesq;
|
||||
int *s;
|
||||
double *distsq;
|
||||
|
||||
int *nstencil_multi = list->nstencil_multi;
|
||||
int **stencil_multi = list->stencil_multi;
|
||||
double **distsq_multi = list->distsq_multi;
|
||||
|
||||
int ntypes = atom->ntypes;
|
||||
for (int itype = 1; itype <= ntypes; itype++) {
|
||||
typesq = cuttypesq[itype];
|
||||
@ -260,154 +350,91 @@ void Neighbor::stencil_half_3d_newton_multi_tri(int sx, int sy, int sz)
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_2d_no_newton(int sx, int sy, int sz)
|
||||
void Neighbor::stencil_full_bin_2d(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j;
|
||||
nstencil = 0;
|
||||
int *stencil = list->stencil;
|
||||
int nstencil = 0;
|
||||
|
||||
for (j = -sy; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++)
|
||||
if (bin_distance(i,j,0) < cutneighmaxsq)
|
||||
stencil[nstencil++] = j*mbinx + i;
|
||||
|
||||
list->nstencil = nstencil;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_2d_no_newton_multi(int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,n;
|
||||
double rsq,typesq;
|
||||
int *s;
|
||||
double *distsq;
|
||||
|
||||
int ntypes = atom->ntypes;
|
||||
for (int itype = 1; itype <= ntypes; itype++) {
|
||||
typesq = cuttypesq[itype];
|
||||
s = stencil_multi[itype];
|
||||
distsq = distsq_multi[itype];
|
||||
n = 0;
|
||||
for (j = -sy; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++) {
|
||||
rsq = bin_distance(i,j,0);
|
||||
if (rsq < typesq) {
|
||||
distsq[n] = rsq;
|
||||
s[n++] = j*mbinx + i;
|
||||
}
|
||||
}
|
||||
nstencil_multi[itype] = n;
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_2d_newton(int sx, int sy, int sz)
|
||||
{
|
||||
int i,j;
|
||||
nstencil = 0;
|
||||
|
||||
for (j = 0; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++)
|
||||
if (j > 0 || (j == 0 && i > 0))
|
||||
if (bin_distance(i,j,0) < cutneighmaxsq)
|
||||
stencil[nstencil++] = j*mbinx + i;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_2d_newton_multi(int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,n;
|
||||
double rsq,typesq;
|
||||
int *s;
|
||||
double *distsq;
|
||||
|
||||
int ntypes = atom->ntypes;
|
||||
for (int itype = 1; itype <= ntypes; itype++) {
|
||||
typesq = cuttypesq[itype];
|
||||
s = stencil_multi[itype];
|
||||
distsq = distsq_multi[itype];
|
||||
n = 0;
|
||||
for (j = 0; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++)
|
||||
if (j > 0 || (j == 0 && i > 0)) {
|
||||
rsq = bin_distance(i,j,0);
|
||||
if (rsq < typesq) {
|
||||
distsq[n] = rsq;
|
||||
s[n++] = j*mbinx + i;
|
||||
}
|
||||
}
|
||||
nstencil_multi[itype] = n;
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_2d_newton_tri(int sx, int sy, int sz)
|
||||
{
|
||||
int i,j;
|
||||
nstencil = 0;
|
||||
|
||||
for (j = 0; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++)
|
||||
if (bin_distance(i,j,0) < cutneighmaxsq)
|
||||
stencil[nstencil++] = j*mbinx + i;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_half_2d_newton_multi_tri(int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,n;
|
||||
double rsq,typesq;
|
||||
int *s;
|
||||
double *distsq;
|
||||
|
||||
int ntypes = atom->ntypes;
|
||||
for (int itype = 1; itype <= ntypes; itype++) {
|
||||
typesq = cuttypesq[itype];
|
||||
s = stencil_multi[itype];
|
||||
distsq = distsq_multi[itype];
|
||||
n = 0;
|
||||
for (j = 0; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++) {
|
||||
rsq = bin_distance(i,j,0);
|
||||
if (rsq < typesq) {
|
||||
distsq[n] = rsq;
|
||||
s[n++] = j*mbinx + i;
|
||||
}
|
||||
}
|
||||
nstencil_multi[itype] = n;
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_full_3d(int sx, int sy, int sz)
|
||||
void Neighbor::stencil_full_bin_3d(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,k;
|
||||
nstencil_full = 0;
|
||||
int *stencil = list->stencil;
|
||||
int nstencil = 0;
|
||||
|
||||
for (k = -sz; k <= sz; k++)
|
||||
for (j = -sy; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++)
|
||||
if (bin_distance(i,j,k) < cutneighmaxsq)
|
||||
stencil_full[nstencil_full++] = k*mbiny*mbinx + j*mbinx + i;
|
||||
stencil[nstencil++] = k*mbiny*mbinx + j*mbinx + i;
|
||||
|
||||
list->nstencil = nstencil;
|
||||
}
|
||||
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_full_multi_2d(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,n;
|
||||
double rsq,typesq;
|
||||
int *s;
|
||||
double *distsq;
|
||||
|
||||
int *nstencil_multi = list->nstencil_multi;
|
||||
int **stencil_multi = list->stencil_multi;
|
||||
double **distsq_multi = list->distsq_multi;
|
||||
|
||||
int ntypes = atom->ntypes;
|
||||
for (int itype = 1; itype <= ntypes; itype++) {
|
||||
typesq = cuttypesq[itype];
|
||||
s = stencil_multi[itype];
|
||||
distsq = distsq_multi[itype];
|
||||
n = 0;
|
||||
for (j = -sy; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++) {
|
||||
rsq = bin_distance(i,j,0);
|
||||
if (rsq < typesq) {
|
||||
distsq[n] = rsq;
|
||||
s[n++] = j*mbinx + i;
|
||||
}
|
||||
}
|
||||
nstencil_multi[itype] = n;
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_full_3d_multi(int sx, int sy, int sz)
|
||||
void Neighbor::stencil_full_multi_3d(NeighList *list,
|
||||
int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,k,n;
|
||||
double rsq,typesq;
|
||||
int *s;
|
||||
double *distsq;
|
||||
|
||||
int *nstencil_multi = list->nstencil_multi;
|
||||
int **stencil_multi = list->stencil_multi;
|
||||
double **distsq_multi = list->distsq_multi;
|
||||
|
||||
int ntypes = atom->ntypes;
|
||||
for (int itype = 1; itype <= ntypes; itype++) {
|
||||
typesq = cuttypesq[itype];
|
||||
s = stencil_full_multi[itype];
|
||||
distsq = distsq_full_multi[itype];
|
||||
s = stencil_multi[itype];
|
||||
distsq = distsq_multi[itype];
|
||||
n = 0;
|
||||
for (k = -sz; k <= sz; k++)
|
||||
for (j = -sy; j <= sy; j++)
|
||||
@ -418,46 +445,6 @@ void Neighbor::stencil_full_3d_multi(int sx, int sy, int sz)
|
||||
s[n++] = k*mbiny*mbinx + j*mbinx + i;
|
||||
}
|
||||
}
|
||||
nstencil_full_multi[itype] = n;
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_full_2d(int sx, int sy, int sz)
|
||||
{
|
||||
int i,j;
|
||||
nstencil_full = 0;
|
||||
|
||||
for (j = -sy; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++)
|
||||
if (bin_distance(i,j,0) < cutneighmaxsq)
|
||||
stencil_full[nstencil_full++] = j*mbinx + i;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Neighbor::stencil_full_2d_multi(int sx, int sy, int sz)
|
||||
{
|
||||
int i,j,n;
|
||||
double rsq,typesq;
|
||||
int *s;
|
||||
double *distsq;
|
||||
|
||||
int ntypes = atom->ntypes;
|
||||
for (int itype = 1; itype <= ntypes; itype++) {
|
||||
typesq = cuttypesq[itype];
|
||||
s = stencil_full_multi[itype];
|
||||
distsq = distsq_full_multi[itype];
|
||||
n = 0;
|
||||
for (j = -sy; j <= sy; j++)
|
||||
for (i = -sx; i <= sx; i++) {
|
||||
rsq = bin_distance(i,j,0);
|
||||
if (rsq < typesq) {
|
||||
distsq[n] = rsq;
|
||||
s[n++] = j*mbinx + i;
|
||||
}
|
||||
}
|
||||
nstencil_full_multi[itype] = n;
|
||||
nstencil_multi[itype] = n;
|
||||
}
|
||||
}
|
||||
|
||||
Reference in New Issue
Block a user