Review the Molecule.update() method calls #491
Merged
Conversation
This file contains 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
since product.update() is called a few lines later.
the updating is done when we split up the structure into the corresponding Molecule objects, in applyRecipe(...)
is deprecated since we don't update Molecules anymore in __apply(...)
this function should only be called when the vertices need to be resorted. The sortVertices method will figure out whether that is true or not.
is done (if necessary) by sortVertices, which follows that call
if we don't call mol.sortAtoms() here, there is no use in updating the connectivity values neither.
nickvandewiele
added a commit
that referenced
this pull request
Nov 13, 2015
Review the Molecule.update() method calls
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Outdated suggestions cannot be applied.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.
#471 (comment) showed that this method is expensive, and called too many times.
This hopefully speeds up RMG simulations somewhat.