OpenFreeEnergy / OpenFreeEnergy/openfe
Make `_subsample_topology` in AFE and SepTop Protocols return the file path?
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- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
That method gets the selection indices and writes a subsampled PDB file if there are > 0 indices. It might be good for it to return the file path of the subsampled PBD if it was written, avoiding further boilerplate code later on.
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Locate _subsample_topology in the AFE and SepTop Protocols and inspect its callers to understand how the generated subsampled PDB path is currently handled. Confirm the behavior when selection indices are empty and non-empty, then update both protocol implementations consistently. Done means callers can use the returned path without boilerplate and existing tests pass.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 2/5
- Estimated time
- 1-3 hours
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 64/100