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USER-DPD: bugfix for npair_half_bin_newton_ssa when bonds are involved.

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Only locals have valid special[] arrays, so when finding neighbors of
ghosts, we have to swap the arguments to find_special().
This commit is contained in:
Tim Mattox
2017-03-17 19:11:39 -04:00
parent 1c749d5cf5
commit 0cd3f0cd63
1 changed files with 10 additions and 11 deletions
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21
src/USER-DPD/npair_half_bin_newton_ssa.cpp
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@ -250,11 +250,6 @@ void NPairHalfBinNewtonSSA::build(NeighList *list)
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
if (moltemplate) {
imol = molindex[i];
iatom = molatom[i];
tagprev = tag[i] - iatom - 1;
}
ibin = coord2bin(x[i],xbin,ybin,zbin);
@ -281,12 +276,16 @@ void NPairHalfBinNewtonSSA::build(NeighList *list)
if (rsq <= cutneighsq[itype][jtype]) {
if (molecular) {
if (!moltemplate)
which = find_special(special[i],nspecial[i],tag[j]);
else if (imol >= 0)
which = find_special(onemols[imol]->special[iatom],
onemols[imol]->nspecial[iatom],
tag[j]-tagprev);
else which = 0;
which = find_special(special[j],nspecial[j],tag[i]);
else {
int jmol = molindex[j];
if (jmol >= 0) {
int jatom = molatom[j];
which = find_special(onemols[jmol]->special[jatom],
onemols[jmol]->nspecial[jatom],
tag[i] - (tag[j] - jatom - 1));
} else which = 0;
}
if (which == 0) neighptr[n++] = j;
else if (domain->minimum_image_check(delx,dely,delz))
neighptr[n++] = j;