Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

[BUG] Non-reproducible search for restraint atoms #270

Closed
lohedges opened this issue Apr 9, 2024 · 0 comments · Fixed by #271
Closed

[BUG] Non-reproducible search for restraint atoms #270

lohedges opened this issue Apr 9, 2024 · 0 comments · Fixed by #271
Assignees
Labels
bug Something isn't working

Comments

@lohedges
Copy link
Contributor

lohedges commented Apr 9, 2024

Searching for restraint atoms using system.getRestraintAtoms("backbone") gives non-reproducible results due to the use of a set to hold the protein and nucleic acid residue names. This has been causing intermittent test failures in the CI for some time. Switching to a list for the container fixes things and the tests reproducibly pass.

One concern is that the search result appears to be order dependent. I'm not yet sure if this is a bug, or whether Sire has an upper limit on things resname searches where the items are comma separated. If so, then we can't guarantee the result. (Note that the examples in the tests do pass.)

@lohedges lohedges added the bug Something isn't working label Apr 9, 2024
@lohedges lohedges self-assigned this Apr 9, 2024
@lohedges lohedges mentioned this issue Apr 9, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

Successfully merging a pull request may close this issue.

1 participant