2021-06-01 Topology refactor Meeting notes

Scheduling

• IP off this Fri, last day is June 11

Code changes

• (General) Merged initial implementation of metadata,

• JW still needs to fix some bugs from metadata and the caching PR.

• IP – Merging the metadata changes into my substructure library branch, some merge conflicts.

• Will rejoin call at the end of this hour.

• IP – Is there a computationally efficient way to assign residue numbers? Right now it seems like I need to sort a bunch of tuples of atom indices repeatedly

  • JW – That’s the right thing to do. It won’t be efficient, but everything in this process will be fast compared to substructure searches.