Merge pull request #870 from RosettaCommons/vmullig/peppredict_boinc
Add checkpointing to simple_peptide_predict app
David Kim rightly pointed out that my peptide structure prediction app isn't checkpointing itself properly. While results would still be returned on BOINC, trajectories would likely be repeated if users stopped a work unit and re-started it. This will address that.
Tasks:
- Figure out how the BOINC stuff currently talks to the classic ab initio JobDistributor and to JD2. (I'll probably want to use the nstruct-level checkpointing of JD2, but first I want to understand how everything currently works.)
- Figure out whether JD2's nstruct-level checkpointing somehow knows to skip jobs that failed. (I'll definitely need this, since my app heavily filters, so that many trajectories return no result.)
- Get simple_cycpep_predict to checkpoint. (It was simpler to add checkpointing than to get it to use an existing JobDistributor, and I was able to time the checkpointing to my short jobs rather than the over-frequent checkpointing that I'd have if I relied on the BOINCJobDistributor).
- Get the minirosetta with the simple_cycpep_predict protocol to talk properly to the text overlays in the BOINC graphics.
- Test with the text overlay on the graphics (not tested yet).
- While I'm at it, tweak the energy and RMSD updating in the graphics display.
- Beauty
- Documentation
Cosmetic change to simple_cycpep_predict integration test expected (one extra line of output).