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Re-implement nuclinfo using `AnalysisBase` style subclasses

Open ALescoulie opened this issue 3 years ago • 4 comments

Is your feature request related to a problem?

To complete the overhaul of nucinfo we need to rebuild the rest of the functions in the analysis base style in the nucleicacids module.

Describe the solution you'd like

Using the NucPairDist as a super class rebuild

dists = MinorPairDist([ag1, ag2],[ag3,ag4], U)
dists.run()

TODO

  • [x] rebuild minor_pair
  • [x] rebuild major_pair
  • [ ] rebuild phase_cp
  • [ ] rebuild phase_as
  • [ ] rebuild tors

Additional context

In the last update in PR #3611 the I began the process of overhauling nuclinfo, and I would like to finish that process.

ALescoulie avatar Jun 17 '22 21:06 ALescoulie

I'm starting on this and hopefully can get a PR out soon.

ALescoulie avatar Jun 17 '22 22:06 ALescoulie

I just pushed PR #3735 which add major and minor pair, I'm also working on the torsion angle class, which is a little more involved.

ALescoulie avatar Jun 26 '22 18:06 ALescoulie

See #3744 for a discussion on how to represent the typical output data in the Results dict.

orbeckst avatar Jun 30 '22 23:06 orbeckst

Re-open because PR #3735 did not update all classes.

orbeckst avatar Oct 10 '23 13:10 orbeckst