Use list to store compound.children #1121
Merged
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Outdated suggestions cannot be applied.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.
PR Summary:
After the discussion with @chrisiacovella, we have decided it would be faster to store
Compound.children
withlist
instead of the in houseOrderedSet
. The replacement will speed up both theCompound.add
step by removing the comparing stage when adding new children to a set, and the indexing (getting element from a list/set by index). We realized the latter was the cause for #1114, not directly theCompound.add_bond
itself, but how theparticle
is retrieved fromCompound.children
to perform the addition.PR Checklist