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 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 CID
metric 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 Folder
andCandidates 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
- Add dependencies' versions by @RodenLuo in #39
- Pip manager by @RodenLuo in #41
- GPU Q-scores and
dfit
cmd preview and misc by @RodenLuo in #45
Full Changelog: v0.6.2...v0.7.0