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new attempt at the create_atoms optimization for small regions in large boxes

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this passes the test input with the rotated lattice
This commit is contained in:
Axel Kohlmeyer
2019-02-25 17:11:54 -05:00
parent 394fd751d1
commit de29763d1a
1 changed files with 20 additions and 0 deletions
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20
src/create_atoms.cpp
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@ -705,6 +705,26 @@ void CreateAtoms::add_lattice()
bboxlo[2] = domain->sublo[2]; bboxhi[2] = domain->subhi[2];
} else domain->bbox(domain->sublo_lamda,domain->subhi_lamda,bboxlo,bboxhi);
// narrow down the subbox by the bounding box of the given region, if available.
// for small regions in large boxes, this can result in a significant speedup
if ((style == REGION) && domain->regions[nregion]->bboxflag) {
const double rxmin = domain->regions[nregion]->extent_xlo;
const double rxmax = domain->regions[nregion]->extent_xhi;
const double rymin = domain->regions[nregion]->extent_ylo;
const double rymax = domain->regions[nregion]->extent_yhi;
const double rzmin = domain->regions[nregion]->extent_zlo;
const double rzmax = domain->regions[nregion]->extent_zhi;
if (rxmin > bboxlo[0]) bboxlo[0] = (rxmin > bboxhi[0]) ? bboxhi[0] : rxmin;
if (rxmax < bboxhi[0]) bboxhi[0] = (rxmax < bboxlo[0]) ? bboxlo[0] : rxmax;
if (rymin > bboxlo[1]) bboxlo[1] = (rymin > bboxhi[1]) ? bboxhi[1] : rymin;
if (rymax < bboxhi[1]) bboxhi[1] = (rymax < bboxlo[1]) ? bboxlo[1] : rymax;
if (rzmin > bboxlo[2]) bboxlo[2] = (rzmin > bboxhi[2]) ? bboxhi[2] : rzmin;
if (rzmax < bboxhi[2]) bboxhi[2] = (rzmax < bboxlo[2]) ? bboxlo[2] : rzmax;
}
double xmin,ymin,zmin,xmax,ymax,zmax;
xmin = ymin = zmin = BIG;
xmax = ymax = zmax = -BIG;