ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Misc comments, typos, and cleanups

Browse Source
This commit is contained in:
Joel Clemmer
2021-01-12 23:04:14 -07:00
parent d5f34f6296
commit a25c77e512
18 changed files with 285 additions and 476 deletions
Download Patch File Download Diff File Expand all files Collapse all files

21
src/neighbor.cpp
View File

@ -83,6 +83,11 @@ static const char cite_neigh_multi[] =
" volume = 179,\n"
" pages = {320--329}\n"
"}\n\n"
"@article{Stratford2018,\n"
" author = {Stratford, Kevin and Shire, Tom and Hanley, Kevin},\n"
" title = {Implementation of multi-level contact detection in LAMMPS},\n"
" year = {2018}\n"
"}\n\n"
"@article{Shire2020,\n"
" author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},\n"
" title = {DEM simulations of polydisperse media: efficient contact\n"
@ -348,7 +353,8 @@ void Neighbor::init()
// multi cutoffs
if(style == Neighbor::MULTI){
int igroup, jgroup;
// If not defined, create default mapping
// If not defined from custom grouping, create default map
if(not map_type_multi) {
n_multi_groups = n;
memory->create(map_type_multi,n+1,"neigh:map_type_multi");
@ -1678,12 +1684,11 @@ int Neighbor::choose_bin(NeighRequest *rq)
if (!rq->kokkos_device != !(mask & NB_KOKKOS_DEVICE)) continue;
if (!rq->kokkos_host != !(mask & NB_KOKKOS_HOST)) continue;
// neighbor style is BIN or MULTI or MULTI_OLD and must match
if (style == Neighbor::BIN || style == Neighbor::MULTI_OLD) {
if (!(mask & NB_STANDARD)) continue;
} else if (style == Neighbor::MULTI) {
// multi neighbor style require multi bin style
if (style == Neighbor::MULTI) {
if (!(mask & NB_MULTI)) continue;
} else {
if (!(mask & NB_STANDARD)) continue;
}
return i+1;
@ -1719,7 +1724,6 @@ int Neighbor::choose_stencil(NeighRequest *rq)
else if (rq->newton == 2) newtflag = 0;
// request a full stencil if building full neighbor list or newton is off
int fullflag = 0;
if (rq->full) fullflag = 1;
if (!newtflag) fullflag = 1;
@ -1972,7 +1976,6 @@ NPair *Neighbor::pair_creator(LAMMPS *lmp)
/* ----------------------------------------------------------------------
setup neighbor binning and neighbor stencils
called before run and every reneighbor if box size/shape changes
initialize default settings for multi before run
only operates on perpetual lists
build_one() operates on occasional lists
------------------------------------------------------------------------- */
@ -2458,7 +2461,7 @@ void Neighbor::modify_params(int narg, char **arg)
n_multi_groups += 1;
}
// Create seprate group for each undefined atom type
// Create separate group for each undefined atom type
for(i = 1; i <= ntypes; i++){
if(map_type_multi[i] == -1){
map_type_multi[i] = n_multi_groups;