From 2e60e461a08fe3fe441503614fe08485702cc07a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 18:12:37 -0500
Subject: [PATCH] must convert regions bounding box to lattice coordinates
before checking to reduce lattice creation range
---
src/create_atoms.cpp | 15 +++++++++------
1 file changed, 9 insertions(+), 6 deletions(-)
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index ddbf2e6b59..83175b9afb 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;
--
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