diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index ddbf2e6b5953fbb56764377a6331168c98b0b62e..83175b9afb9715cf70d902a377e21631170c1178 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -709,6 +709,7 @@ void CreateAtoms::add_lattice() xmin = ymin = zmin = BIG; xmax = ymax = zmax = -BIG; + // convert to lattice coordinates and set bounding box domain->lattice->bbox(1,bboxlo[0],bboxlo[1],bboxlo[2], xmin,ymin,zmin,xmax,ymax,zmax); domain->lattice->bbox(1,bboxhi[0],bboxlo[1],bboxlo[2], @@ -729,12 +730,14 @@ void CreateAtoms::add_lattice() // narrow down min/max further by extent of the region, if possible 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; + double rxmin = domain->regions[nregion]->extent_xlo; + double rxmax = domain->regions[nregion]->extent_xhi; + double rymin = domain->regions[nregion]->extent_ylo; + double rymax = domain->regions[nregion]->extent_yhi; + double rzmin = domain->regions[nregion]->extent_zlo; + double rzmax = domain->regions[nregion]->extent_zhi; + domain->lattice->box2lattice(rxmin,rymin,rzmin); + domain->lattice->box2lattice(rxmax,rymax,rzmax); if (rxmin > xmin) xmin = (rxmin > xmax) ? xmax : rxmin; if (rxmax < xmax) xmax = (rxmax < xmin) ? xmin : rxmax;