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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7266 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-12-01 17:21:19 +00:00
parent 57a20c2706
commit 8c372f6c41
18 changed files with 271 additions and 169 deletions
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229
src/neighbor.cpp
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@ -808,85 +808,170 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
{
PairPtr pb = NULL;
if (rq->copy) pb = &Neighbor::copy_from;
if (rq->omp == 0) {
else if (rq->skip) {
if (rq->gran && lists[index]->listgranhistory)
pb = &Neighbor::skip_from_granular;
else if (rq->respaouter) pb = &Neighbor::skip_from_respa;
else pb = &Neighbor::skip_from;
if (rq->copy) pb = &Neighbor::copy_from;
} else if (rq->half_from_full) {
if (newton_pair == 0) pb = &Neighbor::half_from_full_no_newton;
else if (newton_pair == 1) pb = &Neighbor::half_from_full_newton;
else if (rq->skip) {
if (rq->gran && lists[index]->listgranhistory)
pb = &Neighbor::skip_from_granular;
else if (rq->respaouter) pb = &Neighbor::skip_from_respa;
else pb = &Neighbor::skip_from;
} else if (rq->half) {
if (style == NSQ) {
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_nsq_no_newton;
else if (newton_pair == 1) pb = &Neighbor::half_nsq_newton;
} else if (rq->newton == 1) {
pb = &Neighbor::half_nsq_newton;
} else if (rq->newton == 2) {
pb = &Neighbor::half_nsq_no_newton;
} else if (rq->half_from_full) {
if (newton_pair == 0) pb = &Neighbor::half_from_full_no_newton;
else if (newton_pair == 1) pb = &Neighbor::half_from_full_newton;
} else if (rq->half) {
if (style == NSQ) {
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_nsq_no_newton;
else if (newton_pair == 1) pb = &Neighbor::half_nsq_newton;
} else if (rq->newton == 1) {
pb = &Neighbor::half_nsq_newton;
} else if (rq->newton == 2) {
pb = &Neighbor::half_nsq_no_newton;
}
} else if (style == BIN) {
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_bin_no_newton;
else if (triclinic == 0) pb = &Neighbor::half_bin_newton;
else if (triclinic == 1) pb = &Neighbor::half_bin_newton_tri;
} else if (rq->newton == 1) {
if (triclinic == 0) pb = &Neighbor::half_bin_newton;
else if (triclinic == 1) pb = &Neighbor::half_bin_newton_tri;
} else if (rq->newton == 2) pb = &Neighbor::half_bin_no_newton;
} else if (style == MULTI) {
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_multi_no_newton;
else if (triclinic == 0) pb = &Neighbor::half_multi_newton;
else if (triclinic == 1) pb = &Neighbor::half_multi_newton_tri;
} else if (rq->newton == 1) {
if (triclinic == 0) pb = &Neighbor::half_multi_newton;
else if (triclinic == 1) pb = &Neighbor::half_multi_newton_tri;
} else if (rq->newton == 2) pb = &Neighbor::half_multi_no_newton;
}
} else if (style == BIN) {
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_bin_no_newton;
else if (triclinic == 0) pb = &Neighbor::half_bin_newton;
else if (triclinic == 1) pb = &Neighbor::half_bin_newton_tri;
} else if (rq->newton == 1) {
if (triclinic == 0) pb = &Neighbor::half_bin_newton;
else if (triclinic == 1) pb = &Neighbor::half_bin_newton_tri;
} else if (rq->newton == 2) pb = &Neighbor::half_bin_no_newton;
} else if (style == MULTI) {
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_multi_no_newton;
else if (triclinic == 0) pb = &Neighbor::half_multi_newton;
else if (triclinic == 1) pb = &Neighbor::half_multi_newton_tri;
} else if (rq->newton == 1) {
if (triclinic == 0) pb = &Neighbor::half_multi_newton;
else if (triclinic == 1) pb = &Neighbor::half_multi_newton_tri;
} else if (rq->newton == 2) pb = &Neighbor::half_multi_no_newton;
} else if (rq->full) {
if (style == NSQ) {
if (rq->ghost == 0) pb = &Neighbor::full_nsq;
else if (includegroup)
error->all(FLERR,"Neighbor include group not allowed with ghost neighbors");
else if (rq->ghost == 1) pb = &Neighbor::full_nsq_ghost;
} else if (style == BIN) {
if (rq->ghost == 0) pb = &Neighbor::full_bin;
else if (includegroup)
error->all(FLERR,"Neighbor include group not allowed with ghost neighbors");
else if (rq->ghost == 1) pb = &Neighbor::full_bin_ghost;
} else if (style == MULTI) {
if (rq->ghost == 0) pb = &Neighbor::full_multi;
else error->all(FLERR,"Neighbor multi not yet enabled for ghost neighbors");
}
} else if (rq->gran) {
if (style == NSQ) {
if (newton_pair == 0) pb = &Neighbor::granular_nsq_no_newton;
else if (newton_pair == 1) pb = &Neighbor::granular_nsq_newton;
} else if (style == BIN) {
if (newton_pair == 0) pb = &Neighbor::granular_bin_no_newton;
else if (triclinic == 0) pb = &Neighbor::granular_bin_newton;
else if (triclinic == 1) pb = &Neighbor::granular_bin_newton_tri;
} else if (style == MULTI)
error->all(FLERR,"Neighbor multi not yet enabled for granular");
} else if (rq->respaouter) {
if (style == NSQ) {
if (newton_pair == 0) pb = &Neighbor::respa_nsq_no_newton;
else if (newton_pair == 1) pb = &Neighbor::respa_nsq_newton;
} else if (style == BIN) {
if (newton_pair == 0) pb = &Neighbor::respa_bin_no_newton;
else if (triclinic == 0) pb = &Neighbor::respa_bin_newton;
else if (triclinic == 1) pb = &Neighbor::respa_bin_newton_tri;
} else if (style == MULTI)
error->all(FLERR,"Neighbor multi not yet enabled for rRESPA");
}
} else {
} else if (rq->full) {
if (style == NSQ) {
if (rq->ghost == 0) pb = &Neighbor::full_nsq;
else if (includegroup)
error->all(FLERR,"Neighbor include group not allowed with ghost neighbors");
else if (rq->ghost == 1) pb = &Neighbor::full_nsq_ghost;
} else if (style == BIN) {
if (rq->ghost == 0) pb = &Neighbor::full_bin;
else if (includegroup)
error->all(FLERR,"Neighbor include group not allowed with ghost neighbors");
else if (rq->ghost == 1) pb = &Neighbor::full_bin_ghost;
} else if (style == MULTI) {
if (rq->ghost == 0) pb = &Neighbor::full_multi;
else error->all(FLERR,"Neighbor multi not yet enabled for ghost neighbors");
if (rq->copy) pb = &Neighbor::copy_from;
else if (rq->skip) {
if (rq->gran && lists[index]->listgranhistory)
pb = &Neighbor::skip_from_granular;
else if (rq->respaouter) pb = &Neighbor::skip_from_respa;
else pb = &Neighbor::skip_from;
} else if (rq->half_from_full) {
if (newton_pair == 0) pb = &Neighbor::half_from_full_no_newton_omp;
else if (newton_pair == 1) pb = &Neighbor::half_from_full_newton_omp;
} else if (rq->half) {
if (style == NSQ) {
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_nsq_no_newton_omp;
else if (newton_pair == 1) pb = &Neighbor::half_nsq_newton_omp;
} else if (rq->newton == 1) {
pb = &Neighbor::half_nsq_newton_omp;
} else if (rq->newton == 2) {
pb = &Neighbor::half_nsq_no_newton_omp;
}
} else if (style == BIN) {
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_bin_no_newton_omp;
else if (triclinic == 0) pb = &Neighbor::half_bin_newton_omp;
else if (triclinic == 1) pb = &Neighbor::half_bin_newton_tri_omp;
} else if (rq->newton == 1) {
if (triclinic == 0) pb = &Neighbor::half_bin_newton_omp;
else if (triclinic == 1) pb = &Neighbor::half_bin_newton_tri_omp;
} else if (rq->newton == 2) pb = &Neighbor::half_bin_no_newton_omp;
} else if (style == MULTI) {
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_multi_no_newton_omp;
else if (triclinic == 0) pb = &Neighbor::half_multi_newton_omp;
else if (triclinic == 1) pb = &Neighbor::half_multi_newton_tri_omp;
} else if (rq->newton == 1) {
if (triclinic == 0) pb = &Neighbor::half_multi_newton_omp;
else if (triclinic == 1) pb = &Neighbor::half_multi_newton_tri_omp;
} else if (rq->newton == 2) pb = &Neighbor::half_multi_no_newton_omp;
}
} else if (rq->full) {
if (style == NSQ) {
if (rq->ghost == 0) pb = &Neighbor::full_nsq_omp;
else if (includegroup)
error->all(FLERR,"Neighbor include group not allowed with ghost neighbors");
else if (rq->ghost == 1) pb = &Neighbor::full_nsq_ghost_omp;
} else if (style == BIN) {
if (rq->ghost == 0) pb = &Neighbor::full_bin_omp;
else if (includegroup)
error->all(FLERR,"Neighbor include group not allowed with ghost neighbors");
else if (rq->ghost == 1) pb = &Neighbor::full_bin_ghost_omp;
} else if (style == MULTI) {
if (rq->ghost == 0) pb = &Neighbor::full_multi_omp;
else error->all(FLERR,"Neighbor multi not yet enabled for ghost neighbors");
}
} else if (rq->gran) {
if (style == NSQ) {
if (newton_pair == 0) pb = &Neighbor::granular_nsq_no_newton_omp;
else if (newton_pair == 1) pb = &Neighbor::granular_nsq_newton_omp;
} else if (style == BIN) {
if (newton_pair == 0) pb = &Neighbor::granular_bin_no_newton_omp;
else if (triclinic == 0) pb = &Neighbor::granular_bin_newton_omp;
else if (triclinic == 1) pb = &Neighbor::granular_bin_newton_tri_omp;
} else if (style == MULTI)
error->all(FLERR,"Neighbor multi not yet enabled for granular");
} else if (rq->respaouter) {
if (style == NSQ) {
if (newton_pair == 0) pb = &Neighbor::respa_nsq_no_newton_omp;
else if (newton_pair == 1) pb = &Neighbor::respa_nsq_newton_omp;
} else if (style == BIN) {
if (newton_pair == 0) pb = &Neighbor::respa_bin_no_newton_omp;
else if (triclinic == 0) pb = &Neighbor::respa_bin_newton_omp;
else if (triclinic == 1) pb = &Neighbor::respa_bin_newton_tri_omp;
} else if (style == MULTI)
error->all(FLERR,"Neighbor multi not yet enabled for rRESPA");
}
} else if (rq->gran) {
if (style == NSQ) {
if (newton_pair == 0) pb = &Neighbor::granular_nsq_no_newton;
else if (newton_pair == 1) pb = &Neighbor::granular_nsq_newton;
} else if (style == BIN) {
if (newton_pair == 0) pb = &Neighbor::granular_bin_no_newton;
else if (triclinic == 0) pb = &Neighbor::granular_bin_newton;
else if (triclinic == 1) pb = &Neighbor::granular_bin_newton_tri;
} else if (style == MULTI)
error->all(FLERR,"Neighbor multi not yet enabled for granular");
} else if (rq->respaouter) {
if (style == NSQ) {
if (newton_pair == 0) pb = &Neighbor::respa_nsq_no_newton;
else if (newton_pair == 1) pb = &Neighbor::respa_nsq_newton;
} else if (style == BIN) {
if (newton_pair == 0) pb = &Neighbor::respa_bin_no_newton;
else if (triclinic == 0) pb = &Neighbor::respa_bin_newton;
else if (triclinic == 1) pb = &Neighbor::respa_bin_newton_tri;
} else if (style == MULTI)
error->all(FLERR,"Neighbor multi not yet enabled for rRESPA");
}
// general error check