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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1515 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-02-15 19:06:53 +00:00
parent 9fa38a6e94
commit 9864ead231
27 changed files with 243 additions and 110 deletions
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28
src/neigh_gran.cpp
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@ -14,6 +14,7 @@
#include "neighbor.h"
#include "neigh_list.h"
#include "atom.h"
#include "group.h"
#include "fix_shear_history.h"
#include "error.h"
@ -29,7 +30,7 @@ using namespace LAMMPS_NS;
void Neighbor::granular_nsq_no_newton(NeighList *list)
{
int i,j,m,n,nn;
int i,j,m,n,nn,bitmask;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
double radi,radsum,cutsq;
int *neighptr,*touchptr;
@ -50,7 +51,11 @@ void Neighbor::granular_nsq_no_newton(NeighList *list)
int *mask = atom->mask;
int *molecule = atom->molecule;
int nlocal = atom->nlocal;
int nall = atom->nlocal + atom->nghost;
int nall = nlocal + atom->nghost;
if (include_group) {
nlocal = atom->nfirst;
bitmask = group->bitmask[include_group];
}
int *ilist = list->ilist;
int *numneigh = list->numneigh;
@ -74,7 +79,6 @@ void Neighbor::granular_nsq_no_newton(NeighList *list)
int npnt = 0;
for (i = 0; i < nlocal; i++) {
if (include_group && !(mask[i] & include_groupbit)) continue;
if (pgsize - npnt < oneatom) {
npnt = 0;
@ -104,6 +108,7 @@ void Neighbor::granular_nsq_no_newton(NeighList *list)
// loop over remaining atoms, owned and ghost
for (j = i+1; j < nall; j++) {
if (include_group && !(mask[j] & bitmask)) continue;
if (exclude && exclusion(i,j,type[i],type[j],mask,molecule)) continue;
delx = xtmp - x[j][0];
@ -169,7 +174,7 @@ void Neighbor::granular_nsq_no_newton(NeighList *list)
void Neighbor::granular_nsq_newton(NeighList *list)
{
int i,j,n,itag,jtag;
int i,j,n,itag,jtag,bitmask;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
double radi,radsum,cutsq;
int *neighptr;
@ -181,7 +186,11 @@ void Neighbor::granular_nsq_newton(NeighList *list)
int *mask = atom->mask;
int *molecule = atom->molecule;
int nlocal = atom->nlocal;
int nall = atom->nlocal + atom->nghost;
int nall = nlocal + atom->nghost;
if (include_group) {
nlocal = atom->nfirst;
bitmask = group->bitmask[include_group];
}
int *ilist = list->ilist;
int *numneigh = list->numneigh;
@ -193,7 +202,6 @@ void Neighbor::granular_nsq_newton(NeighList *list)
int npnt = 0;
for (i = 0; i < nlocal; i++) {
if (include_group && !(mask[i] & include_groupbit)) continue;
if (pgsize - npnt < oneatom) {
npnt = 0;
@ -213,6 +221,8 @@ void Neighbor::granular_nsq_newton(NeighList *list)
// loop over remaining atoms, owned and ghost
for (j = i+1; j < nall; j++) {
if (include_group && !(mask[j] & bitmask)) continue;
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
@ -288,6 +298,7 @@ void Neighbor::granular_bin_no_newton(NeighList *list)
int *mask = atom->mask;
int *molecule = atom->molecule;
int nlocal = atom->nlocal;
if (include_group) nlocal = atom->nfirst;
int *ilist = list->ilist;
int *numneigh = list->numneigh;
@ -313,7 +324,6 @@ void Neighbor::granular_bin_no_newton(NeighList *list)
int npnt = 0;
for (i = 0; i < nlocal; i++) {
if (include_group && !(mask[i] & include_groupbit)) continue;
if (pgsize - npnt < oneatom) {
npnt = 0;
@ -431,6 +441,7 @@ void Neighbor::granular_bin_newton(NeighList *list)
int *mask = atom->mask;
int *molecule = atom->molecule;
int nlocal = atom->nlocal;
if (include_group) nlocal = atom->nfirst;
int *ilist = list->ilist;
int *numneigh = list->numneigh;
@ -444,7 +455,6 @@ void Neighbor::granular_bin_newton(NeighList *list)
int npnt = 0;
for (i = 0; i < nlocal; i++) {
if (include_group && !(mask[i] & include_groupbit)) continue;
if (pgsize - npnt < oneatom) {
npnt = 0;
@ -538,6 +548,7 @@ void Neighbor::granular_bin_newton_tri(NeighList *list)
int *mask = atom->mask;
int *molecule = atom->molecule;
int nlocal = atom->nlocal;
if (include_group) nlocal = atom->nfirst;
int *ilist = list->ilist;
int *numneigh = list->numneigh;
@ -551,7 +562,6 @@ void Neighbor::granular_bin_newton_tri(NeighList *list)
int npnt = 0;
for (i = 0; i < nlocal; i++) {
if (include_group && !(mask[i] & include_groupbit)) continue;
if (pgsize - npnt < oneatom) {
npnt = 0;