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I expect the single-residue chi1_selection and the multi-residue chi1_selections (notice the "s") to function identically for a given residue. Both should recognize CG1 as the fourth atom of the dihedral.
Actual behavior
The multi-residue chi1_selections returns None for residues with CG1. But the single-residue chi1_selection is correct, thanks to #3238.
Code to reproduce the behavior
importMDAnalysisasmdafromMDAnalysis.tests.datafilesimportPSF, DCDu=mda.Universe(PSF, DCD)
# This gives the correct result.print(u.residues[38].chi1_selection())
# This incorrectly returns `None`.print(u.residues[38:39].chi1_selections())
Current version of MDAnalysis
I'm using version MDAnalysis version 2.3.0. The bug is also present in the source code for 2.5.0-dev0.
The text was updated successfully, but these errors were encountered:
* Fixes#4108
* recognize additional atom names (CG1 OG OG1 SG ) for chi1_selections() so that it works for
amino acids CYS, ILE, SER, THR, VAL instead of returning None (Issue #4108)
* performance improvement: make chi1_selection() faster using np functions instead of select_atoms()
* add tests for new residues
* update AUTHORS
* update CHANGELOG
Expected behavior
I expect the single-residue
chi1_selection
and the multi-residuechi1_selections
(notice the "s") to function identically for a given residue. Both should recognizeCG1
as the fourth atom of the dihedral.Actual behavior
The multi-residue
chi1_selections
returnsNone
for residues withCG1
. But the single-residuechi1_selection
is correct, thanks to #3238.Code to reproduce the behavior
Current version of MDAnalysis
I'm using version MDAnalysis version 2.3.0. The bug is also present in the source code for 2.5.0-dev0.
The text was updated successfully, but these errors were encountered: