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Protein-specific coordinates based on index groups #666

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@jhenin jhenin commented Feb 27, 2024

The goal is to make the alpha_angles CVC (and dihedralPC) available on all back-ends.

TODO:

  • allow for series of groups to describe non-contiguous alpha segments
  • extend to dihedralPC
  • update documentation
  • regression & unit tests

@jhenin jhenin marked this pull request as draft February 27, 2024 08:13
@jhenin jhenin changed the title First version, not fully functional yet Protein-specific coordinates based on index groups Feb 27, 2024
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A general comment: besides making those functions more portable there would be major advantages in making all CVCs rely on atom groups.

I think it would be great to just use the three groups groupCA, groupN and groupO consistently in all backends, and just have VMD and NAMD auto-fill them to preserve backward compatibility.

While working on #644 I realized that when that is done, CVCs that are based on centers of mass could easily be used any positions, including individual atoms. This would much simplify the data structures of the alpha and dihedPC.

@jhenin jhenin force-pushed the protein_cv_index_files branch 2 times, most recently from 8a50463 to b07996a Compare March 17, 2024 20:58
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jhenin commented Apr 5, 2024

About making the groups groupCA, groupN and groupO generic: I realized that for the alpha CVC, we need to let the user specify several individual ranges of residues to track different alpha-helical segments. This is not compatible with having a single generic name for the index groups.

I don't get the comment about CVCs based on COMs being able to use individual atoms - isn't that already the case?

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