This PR makes two changes to fix bugs that may prevent user-provided PDB files from being used for clustering:
it makes copy_pdb and make_pdb ambiguous rules with precedence given to copy_pdb; this prevents make_pdb from being called if a user-provided PDB is present for a given input protid
it removes the input protids from the list of protids for which to download PDBs from alphafold so that either copy_pdb or make_pdb is always called for all of the input protids
This should (hopefully) address #82.
This behavior is not currently covered by automated testing, but I tested manually that copy_pdb is called when a PDB is present in the input directory, whether or not its protid was among the aggregated hits for which alphafold PDBs are downloaded.
PR checklist
[x] Tag the issue(s) or milestones this PR fixes (e.g. Fixes #123, Resolves #456).
[x] Describe the changes you've made.
[x] Describe any tests you have conducted to confirm that your changes behave as expected.
[x] If you've added new software dependencies, make sure that those dependencies are included in the appropriate conda environments.
[x] If you've added new functionality, make sure that the documentation is updated accordingly.
[x] If you encountered bugs or features that you won't address, but should be addressed eventually, create new issues for them.
Overview
This PR makes two changes to fix bugs that may prevent user-provided PDB files from being used for clustering:
copy_pdb
andmake_pdb
ambiguous rules with precedence given tocopy_pdb
; this preventsmake_pdb
from being called if a user-provided PDB is present for a given input protidcopy_pdb
ormake_pdb
is always called for all of the input protidsThis should (hopefully) address #82.
This behavior is not currently covered by automated testing, but I tested manually that
copy_pdb
is called when a PDB is present in the input directory, whether or not its protid was among the aggregated hits for which alphafold PDBs are downloaded.PR checklist
Fixes #123, Resolves #456
).conda
environments.