From 9766a1eeb4742a2aab22253555e33a090b31a225 Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Fri, 21 Sep 2018 20:21:31 -0500
Subject: [PATCH] Fixed how dimensions of all-atom structures are set
---
mrdna/model/arbdmodel.py | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/mrdna/model/arbdmodel.py b/mrdna/model/arbdmodel.py
index 8a7b751..17afaf7 100644
--- a/mrdna/model/arbdmodel.py
+++ b/mrdna/model/arbdmodel.py
@@ -1017,7 +1017,7 @@ tclForcesScript $prefix.forces.tcl
if update_dimensions:
format_data['dimensions'] = self.dimensions_from_structure()
- for k,v in zip('XYZ', self.dimensions):
+ for k,v in zip('XYZ', format_data['dimensions']):
format_data['origin'+k] = -v*0.5
format_data['cell'+k] = v
--
GitLab