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Fix for CARDS angle=360 issue. #236

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merged 3 commits into from
Jul 19, 2024
Merged

Fix for CARDS angle=360 issue. #236

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63949d5
Trying to fix the angle=360 issue with a ceiling on values.
lgsmith Jul 12, 2024
7a8aed4
changed to just updating the 360. value.
lgsmith Jul 15, 2024
cd7fc4a
Revert "changed to just updating the 360. value."
lgsmith Jul 18, 2024
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1 change: 1 addition & 0 deletions enspara/geometry/rotamer.py
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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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