Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Compound.add scale quite badly with big list #1150

Closed
daico007 opened this issue Oct 17, 2023 · 0 comments · Fixed by #1149
Closed

Compound.add scale quite badly with big list #1150

daico007 opened this issue Oct 17, 2023 · 0 comments · Fixed by #1149

Comments

@daico007
Copy link
Member

Bug summary

When trying to add a list of compound to a container, the add method can take quite long (in the scales of 10,000 atoms). This can due to the recursively nature of the method (each particle is added separately). The culprit seems to be the check at the very end of this method, where we are checking if the new compound (with added molecules) box is bigger than it's bounding box. A solution for this would be have a way to skip this check for the individual add and only have one check at the very end. Optimizing the Compound.get_boundingbox() would be beneficial.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging a pull request may close this issue.

1 participant