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Adding npair classes

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This commit is contained in:
Joel Clemmer
2020-11-10 22:44:55 -07:00
parent bdc21c87b2
commit 061229093c
17 changed files with 738 additions and 507 deletions
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65
src/npair.cpp
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@ -134,6 +134,25 @@ void NPair::copy_bin_info()
atom2bin = nb->atom2bin;
bins = nb->bins;
binhead = nb->binhead;
nbinx_multi2 = nb->nbinx_multi2;
nbiny_multi2 = nb->nbiny_multi2;
nbinz_multi2 = nb->nbinz_multi2;
mbins_multi2 = nb->mbins_multi2;
mbinx_multi2 = nb->mbinx_multi2;
mbiny_multi2 = nb->mbiny_multi2;
mbinz_multi2 = nb->mbinz_multi2;
mbinxlo_multi2 = nb->mbinxlo_multi2;
mbinylo_multi2 = nb->mbinylo_multi2;
mbinzlo_multi2 = nb->mbinzlo_multi2;
bininvx_multi2 = nb->bininvx_multi2;
bininvy_multi2 = nb->bininvy_multi2;
bininvz_multi2 = nb->bininvz_multi2;
atom2bin_multi2 = nb->atom2bin_multi2;
bins_multi2 = nb->bins_multi2;
binhead_multi2 = nb->binhead_multi2;
}
/* ----------------------------------------------------------------------
@ -148,6 +167,9 @@ void NPair::copy_stencil_info()
nstencil_multi = ns->nstencil_multi;
stencil_multi = ns->stencil_multi;
distsq_multi = ns->distsq_multi;
nstencil_multi2 = ns->nstencil_multi2;
stencil_multi2 = ns->stencil_multi2;
}
/* ----------------------------------------------------------------------
@ -241,3 +263,46 @@ int NPair::coord2bin(double *x, int &ix, int &iy, int &iz)
return iz*mbiny*mbinx + iy*mbinx + ix;
}
/* ----------------------------------------------------------------------
same as coord2bin in NbinMulti2
------------------------------------------------------------------------- */
int NPair::coord2bin(double *x, int it)
{
int ix,iy,iz;
int ibin;
if (!std::isfinite(x[0]) || !std::isfinite(x[1]) || !std::isfinite(x[2]))
error->one(FLERR,"Non-numeric positions - simulation unstable");
if (x[0] >= bboxhi[0])
ix = static_cast<int> ((x[0]-bboxhi[0])*bininvx_multi2[it]) + nbinx_multi2[it];
else if (x[0] >= bboxlo[0]) {
ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx_multi2[it]);
ix = MIN(ix,nbinx_multi2[it]-1);
} else
ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx_multi2[it]) - 1;
if (x[1] >= bboxhi[1])
iy = static_cast<int> ((x[1]-bboxhi[1])*bininvy_multi2[it]) + nbiny_multi2[it];
else if (x[1] >= bboxlo[1]) {
iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy_multi2[it]);
iy = MIN(iy,nbiny_multi2[it]-1);
} else
iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy_multi2[it]) - 1;
if (x[2] >= bboxhi[2])
iz = static_cast<int> ((x[2]-bboxhi[2])*bininvz_multi2[it]) + nbinz_multi2[it];
else if (x[2] >= bboxlo[2]) {
iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz_multi2[it]);
iz = MIN(iz,nbinz_multi2[it]-1);
} else
iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz_multi2[it]) - 1;
ibin = (iz-mbinzlo_multi2[it])*mbiny_multi2[it]*mbinx_multi2[it]
+ (iy-mbinylo_multi2[it])*mbinx_multi2[it]
+ (ix-mbinxlo_multi2[it]);
return ibin;
}