Skip to content

modernize HBA to use AG as objects internally instead of selection strings #3933

@jaclark5

Description

@jaclark5

Is your feature request related to a problem?

modernize HBA (HydrogenBondAnalysis) to use AG (AtomGroups) as objects internally instead of selection strings to avoid the need for HBA analysis to discern the relevant atoms.

Describe the solution you'd like

AG as objects internally instead of selection strings

Additional context

See PR Hbond update #3848 (in particular #3848 (comment))

Guidance for new contributors

This is a reasonably complicated issue to solve for a beginner. We recommend you first learn about the problem. Ask questions here. The more specific your question, then better we can help.

As the first steps you should:

EDITS

  • made issue clearer for new contributors (@orbeckst )

Metadata

Metadata

Assignees

No one assigned

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions