Create partition function attributes for RotamerEnsemble and dRotamerEnsemble classes#208
Open
kylezhang1011 wants to merge 3 commits into
Open
Create partition function attributes for RotamerEnsemble and dRotamerEnsemble classes#208kylezhang1011 wants to merge 3 commits into
kylezhang1011 wants to merge 3 commits into
Conversation
…Ensemble classes.
Collaborator
|
How does this new method differ from |
Pull partition function calculation from existing energy calculation.
Pull partition values directly from previous energy calculation to avoid double calculations.
kylezhang1011
commented
Jul 1, 2026
Author
There was a problem hiding this comment.
I removed energy recalculation from the previous pull request to avoid double calculation. Previously, the partition function value was computed internally but not as a public attribute. This change returns the partition function values in both RotamerEnsemble and dRotamerEnsemble classes.
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
2 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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Introduce partition function attributes to enhance the functionality of the RotamerEnsemble and dRotamerEnsemble classes. The partition function can be used to quantify how labelable a site can be.