-
Notifications
You must be signed in to change notification settings - Fork 12
add complete coverage and deprecated destroy pmb object #137
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
add complete coverage and deprecated destroy pmb object #137
Conversation
1234somesh
left a comment
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 like the overall structure of the new case specific delete functions instead of the destroy_pmb_objects.
The newly defined function pmb._clean_ids_in_df_row, takes only 1 row at a time to delete rows from the dataframe. This fits the current requirement. We might think about generaliing this to delete multiple rows.
…E into coverage_destroy_function
|
@1234somesh thank you very much for your careful review, it has been very useful. I have solved your comments, if you think that the PR is ready for merging then I think we are ready to close this PR. |
|
I aprrove the new changes. Using case-specific delete methods instead of destroy_pmb_object reduces confusion and give better control for the user when deleting pyMBE objects. Moreover, these methods are analogous to existing create_particles/residues/molecules methods, so it make sense to have them. |
Closes #58, with this PR we reach full effective coverage of pyMBE. The lines that show as uncovered in the coverage report are due to the two versions of espresso that we currently support and are in reality covered when the testsuite runs with the development version. This issue will be solved once we update our dependency to the newer release of Espresso.
Added
delete_particle_in_system,delete_residue_in_system,delete_molecule_in_system.Removed
pmb.destroy_pmb_objecthas been deprecated in favor of case-specific deletion methods.pmb.create_pmb_objecthas been deprecated in favor of case-specific creation methods.