Merge branch 'pr-57' of https://github.com/wehs7661/ensemble_md into …

…test_MTREXEE
wehs7661 · Sep 11, 2024 · 5f8080f · 5f8080f
2 parents dbd487a + f3fdbfa
commit 5f8080f
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/ensemble_md/utils/coordinate_swap.py b/ensemble_md/utils/coordinate_swap.py
@@ -988,7 +988,7 @@ def compute_angle(coords):
     vec1 = coords[0] - coords[1]
     vec2 = coords[2] - coords[1]
 
-    angle = np.dot(vec1, vec2) / (np.linalg.norm(vec1) * np.linalg.norm(vec2))
+    angle = np.arccos(np.dot(vec1, vec2) / (np.linalg.norm(vec1) * np.linalg.norm(vec2)))
 
     return angle