Fixes AttributeError in HydrogenBondAnalysis #2849
Merged
orbeckst merged 5 commits intoMDAnalysis:developfrom Jul 15, 2020
Merged
Fixes AttributeError in HydrogenBondAnalysis #2849orbeckst merged 5 commits intoMDAnalysis:developfrom
orbeckst merged 5 commits intoMDAnalysis:developfrom
Conversation
An attribute error is thrown when finding D-H pairs via the topology is `hydrogens` is an empty AtomGroup. Added a test case that raises the attribute without the fix. Co-authored-by: bieniekmateusz <bieniekmat@gmail.com>
…to hbonds_no_hydrogens
Co-authored-by: bieniekmateusz <bieniekmat@gmail.com>
Codecov Report
@@ Coverage Diff @@
## develop #2849 +/- ##
===========================================
- Coverage 92.22% 92.20% -0.03%
===========================================
Files 184 184
Lines 24170 24080 -90
Branches 3134 3115 -19
===========================================
- Hits 22291 22203 -88
+ Misses 1814 1812 -2
Partials 65 65
Continue to review full report at Codecov.
|
orbeckst
requested changes
Jul 14, 2020
Member
orbeckst
left a comment
orbeckst
left a comment
There was a problem hiding this comment.
Looking good, just one minor CHANGELOG issue.
Can the same problem also happen for acceptors or is it restricted to the case of finding H via topology?
Rather than the top level alias. Co-authored-by: bieniekmateusz <bieniekmat@gmail.com>
Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
orbeckst
approved these changes
Jul 15, 2020
Member
|
No sure why Travis CI currently states "cancelled" when the most recent check https://travis-ci.com/github/MDAnalysis/mdanalysis/builds/175684432 passed. I'll merge. |
orbeckst
pushed a commit
that referenced
this pull request
Jul 15, 2020
* Fix Issue #2848 * An attribute error is thrown when finding D-H pairs via the topology if hydrogens is an empty AtomGroup. This has been fixed so that an empty donors group is created, rather than assigning donors = 0. * Added a test case that raises the attribute without the fix. * Updated CHANGELOG * add @bieniekmateusz and @p-j-smith to CHANGELOG 1.0.1 author section (was forgotten in PR #2849) Co-authored-by: bieniekmateusz <bieniekmat@gmail.com> (cherry picked from commit 575c027)
PicoCentauri
pushed a commit
to PicoCentauri/mdanalysis
that referenced
this pull request
Mar 30, 2021
* Fix Issue MDAnalysis#2848 * An attribute error is thrown when finding D-H pairs via the topology if hydrogens is an empty AtomGroup. This has been fixed so that an empty donors group is created, rather than assigning donors = 0. * Added a test case that raises the attribute without the fix. * Updated CHANGELOG Co-authored-by: bieniekmateusz <bieniekmat@gmail.com>
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
3 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Fixes #2848
Changes made in this Pull Request:
hydrogensis an empty AtomGroup. This has been fixed so that an emptydonorsgroup is created, rather than assigningdonors = 0.PR Checklist
Co-authored-by: bieniekmateusz bieniekmat@gmail.com