must convert regions bounding box to lattice coordinates before checking to... (2e60e461) · Commits · 郑智淋 / lammps

src/create_atoms.cpp

+9 −6

Original line number	Diff line number	Diff line
		@@ -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;