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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8355 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-20 15:11:43 +00:00
parent 0cd34fb8a2
commit f3eb64fd0f
6 changed files with 314 additions and 199 deletions
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27
src/neighbor.cpp
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@ -493,8 +493,10 @@ void Neighbor::init()
lists[i]->listskip = lists[requests[i]->otherlist];
lists[i]->copy_skip_info(requests[i]->iskip,requests[i]->ijskip);
} else if (requests[i]->half_from_full)
} else if (requests[i]->half_from_full) {
lists[i]->listfull = lists[i-1];
printf("AAA\n");
}
else if (requests[i]->granhistory) {
lists[i-1]->listgranhistory = lists[i];
@ -520,6 +522,7 @@ void Neighbor::init()
requests[i]->half = 0;
requests[i]->half_from_full = 1;
lists[i]->listfull = lists[j];
printf("BBB %d %d\n",nlist,j);
}
} else if (requests[i]->fix || requests[i]->compute) {
@ -547,6 +550,7 @@ void Neighbor::init()
requests[i]->half = 0;
requests[i]->half_from_full = 1;
lists[i]->listfull = lists[j];
printf("CCC\n");
}
}
}
@ -829,9 +833,7 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
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->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;
@ -840,7 +842,10 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
} 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 (rq->newton == 2) {
if (rq->ghost) pb = &Neighbor::half_bin_no_newton_ghost;
else pb = &Neighbor::half_bin_no_newton;
}
} else if (style == MULTI) {
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_multi_no_newton;
@ -982,9 +987,9 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
// general error check
if (rq->ghost && !rq->full)
error->all(FLERR,
"Neighbors of ghost atoms only allowed for full neighbor lists");
//if (rq->ghost && !rq->full)
// error->all(FLERR,
// "Neighbors of ghost atoms only allowed for full neighbor lists");
pair_build[index] = pb;
}
@ -1038,8 +1043,10 @@ void Neighbor::choose_stencil(int index, NeighRequest *rq)
} else if (rq->newton == 2) {
if (dimension == 2)
sc = &Neighbor::stencil_half_bin_2d_no_newton;
else if (dimension == 3)
sc = &Neighbor::stencil_half_bin_3d_no_newton;
else if (dimension == 3) {
if (rq->ghost) sc = &Neighbor::stencil_half_ghost_bin_3d_no_newton;
else sc = &Neighbor::stencil_half_bin_3d_no_newton;
}
}
} else if (style == MULTI) {