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v0.7.0 Preview to Q-score and `dfit` cmd

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@RodenLuo RodenLuo released this 13 Dec 19:42
· 40 commits to main since this release
249b74e

Key summary

  • Q-score is now integrated (a GPU version) into DiffFit. Thanks to the hint from Guillaume Gaullier to me in the ChimeraX Users Help [email protected] email list.
  • Cmd: dfit, dfit disk, dfit path; they run for the nogui mode. Thanks to the suggestion from @tomgoddard.
    • dfit #1 in #2
    • dfit disk strDir <subunits cif/pdb> inMap <map file> level <float>
    • dfit path show <result folder, e.g., DiffFit_out/disk>
    • dfit path vol <result folder> new <e.g., new local path to the map>
    • dfit path mol <result folder> old_path <e.g., path on server> new_path <e.g. path on local PC>
    • help dfit
  • Sim maps are now moved to the structures folder; q shells (for Q-scores) are also stored in the structures folder.
  • Generate q shells section under the Utilities tab. Only the Full (non-overlapping) is in effect.
  • New columns/metrics in the View tab fit results table: Mol name, Q-score, # Atoms, Avg density (in) for inside atoms, Avg density (all), DF CID
  • The DF CID metric is a combined metric computed from Correlation, Inside, and Avg Density (all).
  • In practice, I feel the important metrics are Q-score, Density (normalized), and Inside. Thus, I am planning to remove all other metrics to speed up the computation further unless I receive feedback or notice cases where the other metrics become better than the mentioned three. You may give your feedback at https://github.com/nanovis/DiffFit/issues.
  • The whole running should be a bit faster now. Thanks to the help from @tomgoddard for the clustering speedup in #44.
  • Up and down keys now work inside the View tab fit results table.
  • Under the View tab, below the table, there are now Candidates Folder and Candidates id to save multiple candidates at once.
  • Candidates id will likely be automatically generated when many fits pass the threshold.
  • Automatically view orient after fitting

What's Changed

Full Changelog: v0.6.2...v0.7.0