From 7a8aed40b08e96cd8a2b2520d00d7e35e897b0fa Mon Sep 17 00:00:00 2001 From: lgsmith Date: Mon, 15 Jul 2024 14:36:18 -0400 Subject: [PATCH] changed to just updating the 360. value. --- enspara/geometry/rotamer.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/enspara/geometry/rotamer.py b/enspara/geometry/rotamer.py index 4a2d0a23..99573a55 100644 --- a/enspara/geometry/rotamer.py +++ b/enspara/geometry/rotamer.py @@ -14,7 +14,7 @@ def dihedral_angles(traj, dihedral_type): # transform so angles range from 0 to 360 instead of radians or -180 to 180 angles = np.rad2deg(angles) angles[np.where(angles < 0)] += 360 - angles[np.where(angles > 359.5)] = 359.5 + angles[np.where(angles == 360)] = 0 n_angles = angles.shape[1] ref_atom_inds = np.zeros(n_angles)