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Issue 4339 #4830

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Issue 4339 #4830

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c9dc52d
Resolves issue_4339 by using np.arctan2 for elementwise operations on…
tanishy7777 Dec 12, 2024
bf46040
Updated CHANGELOG
tanishy7777 Dec 12, 2024
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3 changes: 2 additions & 1 deletion package/CHANGELOG
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Original file line number Diff line number Diff line change
Expand Up @@ -14,11 +14,12 @@ The rules for this file:


-------------------------------------------------------------------------------
??/??/?? IAlibay, ChiahsinChu, RMeli
??/??/?? IAlibay, ChiahsinChu, RMeli, tanishy7777

* 2.9.0

Fixes
* Fixed array to scalar deprecation warning by using np.atan2() instead of atan2()

Enhancements
* Add check and warning for empty (all zero) coordinates in RDKit converter (PR #4824)
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2 changes: 1 addition & 1 deletion package/MDAnalysis/analysis/nuclinfo.py
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Expand Up @@ -299,7 +299,7 @@ def phase_cp(universe, seg, i):
+ (r3_d * cos(4 * pi * 2.0 / 5.0)) + (r4_d * cos(4 * pi * 3.0 / 5.0))
+ (r5_d * cos(4 * pi * 4.0 / 5.0))) * sqrt(2.0 / 5.0)

phase_ang = (atan2(D, C) + (pi / 2.)) * 180. / pi
phase_ang = (np.arctan2(D, C) + (pi / 2.)) * 180. / pi
return phase_ang % 360


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