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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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40
src/npair.cpp
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@ -95,6 +95,12 @@ void NPair::copy_neighbor_info()
special_flag = neighbor->special_flag;
// multi info
n_multi_groups = neighbor->n_multi_groups;
map_type_multi = neighbor->map_type_multi;
cutmultisq = neighbor->cutmultisq;
// overwrite per-type Neighbor cutoffs with custom value set by requestor
// only works for style = BIN (checked by Neighbor class)
@ -265,10 +271,10 @@ int NPair::coord2bin(double *x, int &ix, int &iy, int &iz)
/* ----------------------------------------------------------------------
same as coord2bin in NbinMulti2
multi version of coord2bin for a given grouping
------------------------------------------------------------------------- */
int NPair::coord2bin(double *x, int it)
int NPair::coord2bin(double *x, int ig)
{
int ix,iy,iz;
int ibin;
@ -277,32 +283,32 @@ int NPair::coord2bin(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;
}