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Added min/max check to coord2bin

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5577 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2011-01-26 23:27:12 +00:00
parent f82b7b7d4d
commit d203b03651
1 changed files with 19 additions and 10 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
bin numbering in each dimension is global:
0 = 0.0 to binsize, 1 = binsize to 2*binsize, etc
nbin-1,nbin,etc = bbox-binsize to binsize, bbox to bbox+binsize, etc
nbin-1,nbin,etc = bbox-binsize to bbox, bbox to bbox+binsize, etc
-1,-2,etc = -binsize to 0.0, -2*size to -size, etc
code will work for any binsize
since next(xyz) and stencil extend as far as necessary
@ -1538,23 +1538,32 @@ int Neighbor::coord2bin(double *x)
if (x[0] >= bboxhi[0])
ix = static_cast<int> ((x[0]-bboxhi[0])*bininvx) + nbinx - mbinxlo;
else if (x[0] >= bboxlo[0])
ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx) - mbinxlo;
else
else if (x[0] >= bboxlo[0]) {
ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx);
if (ix == nbinx) ix = nbinx-1;
else if (ix == -1) ix = 0;
ix -= mbinxlo;
} else
ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx) - mbinxlo - 1;
if (x[1] >= bboxhi[1])
iy = static_cast<int> ((x[1]-bboxhi[1])*bininvy) + nbiny - mbinylo;
else if (x[1] >= bboxlo[1])
iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy) - mbinylo;
else
else if (x[1] >= bboxlo[1]) {
iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy);
if (iy == nbiny) iy = nbiny-1;
else if (iy == -1) iy = 0;
iy -= mbinylo;
} else
iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy) - mbinylo - 1;
if (x[2] >= bboxhi[2])
iz = static_cast<int> ((x[2]-bboxhi[2])*bininvz) + nbinz - mbinzlo;
else if (x[2] >= bboxlo[2])
iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz) - mbinzlo;
else
else if (x[2] >= bboxlo[2]) {
iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz);
if (iz == nbinz) iz = nbinz-1;
else if (iz == -1) iz = 0;
iz -= mbinzlo;
} else
iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz) - mbinzlo - 1;
return (iz*mbiny*mbinx + iy*mbinx + ix);