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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15274 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-07-09 20:41:07 +00:00
parent 18b0426c99
commit 6bc507cd6a
3 changed files with 182 additions and 96 deletions
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87
src/neighbor.cpp
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@ -153,6 +153,8 @@ Neighbor::Neighbor(LAMMPS *lmp) : Pointers(lmp)
old_check = dist_check;
old_cutoff = cutneighmax;
zeroes = NULL;
// bond lists
maxbond = 0;
@ -213,6 +215,8 @@ Neighbor::~Neighbor()
for (int i = 0; i < old_nrequest; i++) delete old_requests[i];
memory->sfree(old_requests);
delete [] zeroes;
memory->destroy(bondlist);
memory->destroy(anglelist);
memory->destroy(dihedrallist);
@ -582,13 +586,11 @@ void Neighbor::init()
}
// granhistory: set preceeding list's listgranhistory to this list
// also set preceeding list's ptr to FixShearHistory
// also set FH ptr in preceeding list to FSH class created by pair
if (requests[i]->granhistory) {
lists[i-1]->listgranhistory = lists[i];
for (int ifix = 0; ifix < modify->nfix; ifix++)
if (strcmp(modify->fix[ifix]->style,"SHEAR_HISTORY") == 0)
lists[i-1]->fix_history = (FixShearHistory *) modify->fix[ifix];
lists[i-1]->fix_history = requests[i]->fix_history;
processed = 1;
// respaouter: point this list at preceeding 1/2 inner/middle lists
@ -669,11 +671,21 @@ void Neighbor::init()
}
// allocate initial pages for each list, except if listcopy set
// allocate dnum vector of zeroes if set
int dnummax = 0;
for (i = 0; i < nrequest; i++) {
if (!lists[i]) continue;
if (!lists[i]->listcopy)
if (!lists[i]->listcopy) {
lists[i]->setup_pages(pgsize,oneatom,requests[i]->dnum);
dnummax = MAX(dnummax,requests[i]->dnum);
}
}
if (dnummax) {
delete [] zeroes;
zeroes = new double[dnummax];
for (i = 0; i < dnummax; i++) zeroes[i] = 0.0;
}
// set ptrs to pair_build and stencil_create functions for each list
@ -1028,17 +1040,17 @@ int Neighbor::request(void *requestor, int instance)
determine which pair_build function each neigh list needs
based on settings of neigh request
copy -> copy_from function
skip -> granular function if gran with granhistory,
skip -> granular function if gran, several options
respa function if respaouter,
skip_from function for everything else
ssa -> special case for USER-DPD pair styles
half_from_full, half, full, gran, respaouter ->
choose by newton and rq->newton and tri settings
choose by newton and rq->newton and triclinic settings
style NSQ options = newton off, newton on
style BIN options = newton off, newton on and not tri, newton on and tri
stlye MULTI options = same options as BIN
if none of these, ptr = NULL since pair_build is not invoked for this list
use "else if" b/c skip,copy can be set in addition to half,full,etc
use "else if" logic b/c skip,copy can be set in addition to half,full,etc
------------------------------------------------------------------------- */
void Neighbor::choose_build(int index, NeighRequest *rq)
@ -1050,8 +1062,19 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
if (rq->copy) pb = &Neighbor::copy_from;
else if (rq->skip) {
if (rq->gran && lists[index]->listgranhistory)
pb = &Neighbor::skip_from_granular;
if (rq->gran) {
NeighRequest *otherrq = requests[rq->otherlist];
if (otherrq->newton == 0) {
pb = &Neighbor::skip_from_granular;
} else if (otherrq->newton == 1) {
error->all(FLERR,"Neighbor build method not supported");
} else if (otherrq->newton == 2) {
if (rq->granonesided == 0)
pb = &Neighbor::skip_from_granular_off2on;
else if (rq->granonesided == 1)
pb = &Neighbor::skip_from_granular_off2on_onesided;
}
}
else if (rq->respaouter) pb = &Neighbor::skip_from_respa;
else pb = &Neighbor::skip_from;
@ -1145,16 +1168,39 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
}
} 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");
if (rq->newton == 0) {
if (style == NSQ) {
if (newton_pair == 0) pb = &Neighbor::granular_nsq_no_newton;
else if (newton_pair == 1) {
if (rq->granonesided == 0) pb = &Neighbor::granular_nsq_newton;
else pb = &Neighbor::granular_nsq_newton_onesided;
}
} else if (style == BIN) {
if (newton_pair == 0) pb = &Neighbor::granular_bin_no_newton;
else if (newton_pair == 1) {
if (triclinic == 0) {
if (rq->granonesided == 0) pb = &Neighbor::granular_bin_newton;
else pb = &Neighbor::granular_bin_newton_onesided;
} else if (triclinic == 1) {
if (rq->granonesided == 0)
pb = &Neighbor::granular_bin_newton_tri;
else error->all(FLERR,"Neighbor build method not supported");
}
}
} else if (style == MULTI)
error->all(FLERR,"Neighbor multi not yet enabled for granular");
} else if (rq->newton == 1) {
error->all(FLERR,"Neighbor build method not yet supported");
} else if (rq->newton == 2) {
if (style == NSQ) pb = &Neighbor::granular_nsq_no_newton;
else if (style == BIN) {
if (triclinic == 0) pb = &Neighbor::granular_bin_no_newton;
else if (triclinic == 1)
error->all(FLERR,"Neighbor build method not yet supported");
} 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;
@ -2232,4 +2278,3 @@ int Neighbor::exclude_setting()
{
return exclude;
}