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 chimerax-users@cgl.ucsf.edu email list.
- Cmd: dfit, dfit disk, dfit path; they run for the
noguimode. Thanks to the suggestion from @tomgoddard.dfit #1 in #2dfit 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 shellssection under the Utilities tab. Only theFull (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 CIDmetric is a combined metric computed fromCorrelation,Inside, andAvg Density (all). - In practice, I feel the important metrics are
Q-score,Density (normalized), andInside. 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 FolderandCandidates idto save multiple candidates at once. Candidates idwill likely be automatically generated when many fits pass the threshold.- Automatically
view orientafter fitting
What's Changed
- Add dependencies' versions by @RodenLuo in #39
- Pip manager by @RodenLuo in #41
- GPU Q-scores and
dfitcmd preview and misc by @RodenLuo in #45
Full Changelog: v0.6.2...v0.7.0