ICODE-ADC/lammps
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Adding custom grouping option

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This commit is contained in:
Joel Clemmer
2020-12-26 11:03:29 -07:00
parent b421c3d676
commit 2458eaf4f9
30 changed files with 599 additions and 551 deletions
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45
src/nbin.cpp
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@ -43,8 +43,11 @@ NBin::NBin(LAMMPS *lmp) : Pointers(lmp)
bins_multi = nullptr;
atom2bin_multi = nullptr;
maxbins_multi = nullptr;
map_type_multi = nullptr;
cutmultisq = nullptr;
maxtypes = 0;
maxgroups = 0;
neighbor->last_setup_bins = -1;
@ -84,7 +87,7 @@ NBin::~NBin()
memory->destroy(bininvy_multi);
memory->destroy(bininvz_multi);
for (int n = 1; n <= maxtypes; n++) {
for (int n = 0; n < maxgroups; n++) {
memory->destroy(binhead_multi[n]);
memory->destroy(bins_multi[n]);
memory->destroy(atom2bin_multi[n]);
@ -117,6 +120,10 @@ void NBin::copy_neighbor_info()
binsize_user = neighbor->binsize_user;
bboxlo = neighbor->bboxlo;
bboxhi = neighbor->bboxhi;
n_multi_groups = neighbor->n_multi_groups;
map_type_multi = neighbor->map_type_multi;
cutmultisq = neighbor->cutmultisq;
// overwrite Neighbor cutoff with custom value set by requestor
// only works for style = BIN (checked by Neighbor class)
@ -174,10 +181,10 @@ int NBin::coord2bin(double *x)
/* ----------------------------------------------------------------------
convert atom coords into local bin # for a particular type
convert atom coords into local bin # for a particular grouping
------------------------------------------------------------------------- */
int NBin::coord2bin_multi(double *x, int it)
int NBin::coord2bin_multi(double *x, int ig)
{
int ix,iy,iz;
int ibin;
@ -186,33 +193,33 @@ int NBin::coord2bin_multi(double *x, int it)
error->one(FLERR,"Non-numeric positions - simulation unstable");
if (x[0] >= bboxhi[0])
ix = static_cast<int> ((x[0]-bboxhi[0])*bininvx_multi[it]) + nbinx_multi[it];
ix = static_cast<int> ((x[0]-bboxhi[0])*bininvx_multi[ig]) + nbinx_multi[ig];
else if (x[0] >= bboxlo[0]) {
ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx_multi[it]);
ix = MIN(ix,nbinx_multi[it]-1);
ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx_multi[ig]);
ix = MIN(ix,nbinx_multi[ig]-1);
} else
ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx_multi[it]) - 1;
ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx_multi[ig]) - 1;
if (x[1] >= bboxhi[1])
iy = static_cast<int> ((x[1]-bboxhi[1])*bininvy_multi[it]) + nbiny_multi[it];
iy = static_cast<int> ((x[1]-bboxhi[1])*bininvy_multi[ig]) + nbiny_multi[ig];
else if (x[1] >= bboxlo[1]) {
iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy_multi[it]);
iy = MIN(iy,nbiny_multi[it]-1);
iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy_multi[ig]);
iy = MIN(iy,nbiny_multi[ig]-1);
} else
iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy_multi[it]) - 1;
iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy_multi[ig]) - 1;
if (x[2] >= bboxhi[2])
iz = static_cast<int> ((x[2]-bboxhi[2])*bininvz_multi[it]) + nbinz_multi[it];
iz = static_cast<int> ((x[2]-bboxhi[2])*bininvz_multi[ig]) + nbinz_multi[ig];
else if (x[2] >= bboxlo[2]) {
iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz_multi[it]);
iz = MIN(iz,nbinz_multi[it]-1);
iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz_multi[ig]);
iz = MIN(iz,nbinz_multi[ig]-1);
} else
iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz_multi[it]) - 1;
iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz_multi[ig]) - 1;
ibin = (iz-mbinzlo_multi[it])*mbiny_multi[it]*mbinx_multi[it]
+ (iy-mbinylo_multi[it])*mbinx_multi[it]
+ (ix-mbinxlo_multi[it]);
ibin = (iz-mbinzlo_multi[ig])*mbiny_multi[ig]*mbinx_multi[ig]
+ (iy-mbinylo_multi[ig])*mbinx_multi[ig]
+ (ix-mbinxlo_multi[ig]);
return ibin;
}