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Merge pull request #236 from bowman-lab/cards-degree-alias
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Fix for CARDS angle=360 issue.
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sukritsingh authored Jul 19, 2024
2 parents 735a3fb + cd7fc4a commit f0f959f
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1 change: 1 addition & 0 deletions enspara/geometry/rotamer.py
Original file line number Diff line number Diff line change
Expand Up @@ -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)
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