From 02caec7e9f727903df3768188efbb8bf0abf6329 Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Fri, 4 Oct 2024 15:49:02 -0500
Subject: [PATCH] Fix matrix transpose in new quaterion_from_matrix routine
---
mrdna/arbdmodel/coords.py | 1 +
1 file changed, 1 insertion(+)
diff --git a/mrdna/arbdmodel/coords.py b/mrdna/arbdmodel/coords.py
index da19573..41e75de 100644
--- a/mrdna/arbdmodel/coords.py
+++ b/mrdna/arbdmodel/coords.py
@@ -110,6 +110,7 @@ def quaternion_to_matrix(q):
return np.array(R)
def quaternion_from_matrix( R ):
+ R = R.T
q = np.empty(4)
if R[2,2] < 0:
if R[0,0] > R[1,1]:
--
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