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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4172 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-05-21 15:23:59 +00:00
parent 468afb93aa
commit cd5a34021d
7 changed files with 125 additions and 60 deletions
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20
src/neigh_half_bin.cpp
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@ -37,6 +37,10 @@ void Neighbor::half_bin_no_newton(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
int *mask = atom->mask;
@ -93,7 +97,7 @@ void Neighbor::half_bin_no_newton(NeighList *list)
rsq = delx*delx + dely*dely + delz*delz;
if (rsq <= cutneighsq[itype][jtype]) {
if (molecular) which = find_special(i,j);
if (molecular) which = find_special(special[i],nspecial[i],tag[j]);
else which = 0;
if (which == 0) neighptr[n++] = j;
else if (which > 0) neighptr[n++] = which*nall + j;
@ -130,6 +134,10 @@ void Neighbor::half_bin_newton(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
int *mask = atom->mask;
@ -188,7 +196,7 @@ void Neighbor::half_bin_newton(NeighList *list)
rsq = delx*delx + dely*dely + delz*delz;
if (rsq <= cutneighsq[itype][jtype]) {
if (molecular) which = find_special(i,j);
if (molecular) which = find_special(special[i],nspecial[i],tag[j]);
else which = 0;
if (which == 0) neighptr[n++] = j;
else if (which > 0) neighptr[n++] = which*nall + j;
@ -209,7 +217,7 @@ void Neighbor::half_bin_newton(NeighList *list)
rsq = delx*delx + dely*dely + delz*delz;
if (rsq <= cutneighsq[itype][jtype]) {
if (molecular) which = find_special(i,j);
if (molecular) which = find_special(special[i],nspecial[i],tag[j]);
else which = 0;
if (which == 0) neighptr[n++] = j;
else if (which > 0) neighptr[n++] = which*nall + j;
@ -246,6 +254,10 @@ void Neighbor::half_bin_newton_tri(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
int *mask = atom->mask;
@ -309,7 +321,7 @@ void Neighbor::half_bin_newton_tri(NeighList *list)
rsq = delx*delx + dely*dely + delz*delz;
if (rsq <= cutneighsq[itype][jtype]) {
if (molecular) which = find_special(i,j);
if (molecular) which = find_special(special[i],nspecial[i],tag[j]);
else which = 0;
if (which == 0) neighptr[n++] = j;
else if (which > 0) neighptr[n++] = which*nall + j;