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.

Sign up for GitHub

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

Jump to bottom

Implement AnalysisBase class into MDAnalysis.analysis.hydrogenbonds.hbond_autocorrel #4818

Open
talagayev opened this issue Dec 3, 2024 · 1 comment
Open

Implement AnalysisBase class into MDAnalysis.analysis.hydrogenbonds.hbond_autocorrel #4818

talagayev opened this issue Dec 3, 2024 · 1 comment
Labels
Component-Analysis refactoring

Comments

@talagayev
Copy link
Member

talagayev commented Dec 3, 2024 •
edited by orbeckst
Loading

Currently MDAnalysis.analysis.hydrogenbonds.hbond_autocorrel does lack an implementation of an an AnalysisBase class to have a structure similar to MDAnalysis.analysis.rms, which would allow an easier implementation of the parallelization mentioned in #4665

Things to do:

  • Implement an AnalysisBase class in MDAnalysis.analysis.hydrogenbonds.hbond_autocorrel
  • Adjust tests in test_hydrogenbondautocorrel.py if required
@talagayev talagayev mentioned this issue Dec 4, 2024
Open
@orbeckst
Copy link
Member

orbeckst commented Dec 4, 2024

This looks challenging... I am not sure if this particular analysis can be easily made to conform to the single pass analysis that AnalysisBase assumes. If that is the case then that's ok, one doesn't have to make every algorithm conform to AnalysisBase.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
Component-Analysis refactoring
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
2 participants
@orbeckst @talagayev