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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4383 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-07-16 14:23:46 +00:00
parent cd2454980d
commit 3fcc53027f
1 changed files with 10 additions and 8 deletions
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18
src/create_atoms.cpp
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@ -361,15 +361,17 @@ void CreateAtoms::add_lattice()
// in lattice space, subbox is a tilted box
// but bbox of subbox is aligned with lattice axes
// so ilo:khi unit cells should completely tile bounding box
// decrement lo values if min < 0, since static_cast(-1.5) = -1
// decrement lo, increment hi to avoid round-off issues in lattice->bbox(),
// which can lead to missing atoms in rare cases
// extra decrement of lo if min < 0, since static_cast(-1.5) = -1
int ilo,ihi,jlo,jhi,klo,khi;
ilo = static_cast<int> (xmin);
jlo = static_cast<int> (ymin);
klo = static_cast<int> (zmin);
ihi = static_cast<int> (xmax);
jhi = static_cast<int> (ymax);
khi = static_cast<int> (zmax);
ilo = static_cast<int> (xmin) - 1;
jlo = static_cast<int> (ymin) - 1;
klo = static_cast<int> (zmin) - 1;
ihi = static_cast<int> (xmax) + 1;
jhi = static_cast<int> (ymax) + 1;
khi = static_cast<int> (zmax) + 1;
if (xmin < 0.0) ilo--;
if (ymin < 0.0) jlo--;
@ -449,7 +451,7 @@ void CreateAtoms::add_lattice()
if (!domain->regions[nregion]->match(x[0],x[1],x[2])) continue;
// test if atom is in my subbox
if (triclinic) {
domain->x2lamda(x,lamda);
coord = lamda;