Repository navigation
Add helpers to position and shuffle membrane proteins - #273
Merged
Merged
Conversation
Random initial configurations can place membrane proteins far from the membrane or in the wrong orientation, which slows sampling under MembraneRestraint. place_in_membrane: Place rigid bodies with MembraneRestraints in the membrane with the proper orientation. shuffle_in_membrane: Move rigid bodies in the membrane to random x, y positions, keeping z and orientation fixed. Intended to be called after place_in_membrane. Add tests for placement and shuffling
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## develop #273 +/- ##
===========================================
+ Coverage 63.57% 64.77% +1.19%
===========================================
Files 31 31
Lines 13267 13921 +654
Branches 2421 2700 +279
===========================================
+ Hits 8435 9017 +582
- Misses 4341 4402 +61
- Partials 491 502 +11 ☔ 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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Random initial configurations can place membrane proteins far from the membrane or in the wrong orientation, which slows sampling under MembraneRestraint.
place_in_membrane: Place rigid bodies with MembraneRestraints in the membrane with the proper orientation.
shuffle_in_membrane: Move rigid bodies in the membrane to random x, y positions, keeping z and orientation fixed. Intended to be called after place_in_membrane.
Add tests for placement and shuffling