-
Notifications
You must be signed in to change notification settings - Fork 28
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
Haddock3 restraints #732
Haddock3 restraints #732
Conversation
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## main #732 +/- ##
==========================================
+ Coverage 75.48% 75.92% +0.43%
==========================================
Files 115 121 +6
Lines 8204 8723 +519
==========================================
+ Hits 6193 6623 +430
- Misses 2011 2100 +89
☔ View full report in Codecov by Sentry. |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
I see quite a lot of minor issues but those are related to the legacy script rather than this port. I'd suggest you add a disclaimer/warning/big comment somewhere that this was ported from old code and there is room for improvment.
makes sense, I will add it in the main CLI. I won't print the disclaimer though, as the output of these scripts is typically redirected |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Nicely ported!
You are about to submit a new Pull Request. Before continuing make sure you read the contributing guidelines and that you comply with the following criteria:
tox
tests pass. Runtox
command inside the repository folder-test.cfg
examples execute without errors. Insideexamples/
runpython run_tests.py -b
Closes #734 by adding a new CLI, haddock3-restraints, with four subcommands (
validate_tbl
,restrain_bodies
,passive_from_active
,active_passive_to_ambig
) that can be used to generate, validate, and handle restraints.this adds the freesasa dependency (necessary for
passive_from_active
).For the sake of time I didn't rewrite these scripts completely, but at least now they are properly tested.