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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5581 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-02-02 19:14:36 +00:00
parent 0bfbb388dd
commit 8c6d55b5bf
1 changed files with 10 additions and 19 deletions
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29
src/neighbor.cpp
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@ -1139,7 +1139,7 @@ void Neighbor::build_one(int i)
setup neighbor binning parameters setup neighbor binning parameters
bin numbering in each dimension is global: bin numbering in each dimension is global:
0 = 0.0 to binsize, 1 = binsize to 2*binsize, etc 0 = 0.0 to binsize, 1 = binsize to 2*binsize, etc
nbin-1,nbin,etc = bbox-binsize to bbox, bbox to bbox+binsize, etc nbin-1,nbin,etc = bbox-binsize to binsize, bbox to bbox+binsize, etc
-1,-2,etc = -binsize to 0.0, -2*size to -size, etc -1,-2,etc = -binsize to 0.0, -2*size to -size, etc
code will work for any binsize code will work for any binsize
since next(xyz) and stencil extend as far as necessary since next(xyz) and stencil extend as far as necessary
@ -1538,32 +1538,23 @@ int Neighbor::coord2bin(double *x)
if (x[0] >= bboxhi[0]) if (x[0] >= bboxhi[0])
ix = static_cast<int> ((x[0]-bboxhi[0])*bininvx) + nbinx - mbinxlo; ix = static_cast<int> ((x[0]-bboxhi[0])*bininvx) + nbinx - mbinxlo;
else if (x[0] >= bboxlo[0]) { else if (x[0] >= bboxlo[0])
ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx); ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx) - mbinxlo;
if (ix == nbinx) ix = nbinx-1; else
else if (ix == -1) ix = 0;
ix -= mbinxlo;
} else
ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx) - mbinxlo - 1; ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx) - mbinxlo - 1;
if (x[1] >= bboxhi[1]) if (x[1] >= bboxhi[1])
iy = static_cast<int> ((x[1]-bboxhi[1])*bininvy) + nbiny - mbinylo; iy = static_cast<int> ((x[1]-bboxhi[1])*bininvy) + nbiny - mbinylo;
else if (x[1] >= bboxlo[1]) { else if (x[1] >= bboxlo[1])
iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy); iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy) - mbinylo;
if (iy == nbiny) iy = nbiny-1; else
else if (iy == -1) iy = 0;
iy -= mbinylo;
} else
iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy) - mbinylo - 1; iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy) - mbinylo - 1;
if (x[2] >= bboxhi[2]) if (x[2] >= bboxhi[2])
iz = static_cast<int> ((x[2]-bboxhi[2])*bininvz) + nbinz - mbinzlo; iz = static_cast<int> ((x[2]-bboxhi[2])*bininvz) + nbinz - mbinzlo;
else if (x[2] >= bboxlo[2]) { else if (x[2] >= bboxlo[2])
iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz); iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz) - mbinzlo;
if (iz == nbinz) iz = nbinz-1; else
else if (iz == -1) iz = 0;
iz -= mbinzlo;
} else
iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz) - mbinzlo - 1; iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz) - mbinzlo - 1;
return (iz*mbiny*mbinx + iy*mbinx + ix); return (iz*mbiny*mbinx + iy*mbinx + ix);