diff --git a/enspara/geometry/rotamer.py b/enspara/geometry/rotamer.py index 3006c687..4a2d0a23 100644 --- a/enspara/geometry/rotamer.py +++ b/enspara/geometry/rotamer.py @@ -14,6 +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 n_angles = angles.shape[1] ref_atom_inds = np.zeros(n_angles)