fix: normalize PersistenceLength by n_frames instead of trajectory n_frames - #5456
Open
shubhrai23 wants to merge 1 commit into
Open
fix: normalize PersistenceLength by n_frames instead of trajectory n_frames#5456shubhrai23 wants to merge 1 commit into
shubhrai23 wants to merge 1 commit into
Conversation
There was a problem hiding this comment.
Pull request overview
Fixes incorrect normalization in PersistenceLength when run(start=..., stop=...) processes only a subset of trajectory frames, ensuring results are normalized by the number of analyzed frames rather than the total trajectory length.
Changes:
- Normalize
results.bond_autocorrelationusingself.n_frames(frames actually processed by the analysis run) instead ofself._trajectory.n_frames(total frames in the trajectory).
💡 Add a code-review agent skill or configure MCP servers for context-aware, tailored reviews. Learn more in the docs.
Documentation build overview
|
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## develop #5456 +/- ##
========================================
Coverage 93.87% 93.87%
========================================
Files 182 182
Lines 22522 22522
Branches 3206 3206
========================================
Hits 21143 21143
Misses 917 917
Partials 462 462 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
|
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
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Resolves #5453