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Revisions №57534

branch: master 「№57534」
Commited by: Vikram K. Mulligan
GitHub commit link: 「ef39b24c891b2a61」 「№245」
Difference from previous tested commit:  code diff
Commit date: 2015-01-06 22:51:46

Merge pull request #245 from RosettaCommons/vmullig/for_chris This creates a new mover, BundleGridSampler, which samples Crick parameter space in user-defined ranges and returns the parameters corresponding to the lowest-energy pose, along with that low-energy pose. The mover can also dump out PDB files for all structures sampled. Tasks completed: Update protocols_c.5.src.settings and the MoverCreators/MoverRegistrators init files. Create the BundleGridSampler mover. Add RosettaScripts support. Let the mover parse all options accessible to the MakeBundle mover (using parsing code that dwells in that mover), and additionally let the user specify custom parameter ranges. Add PDB output support for all states sampled. Add a sample low / sample high option, and let the user specify a custom scorefunction. Let the user specify a custom mover for the grid sampler to apply at each grid point before final scoring. Possibly add warnings for unreasonably high numbers of samples? Select lowest-energy structure sampled, and return this as the output pose. Documentation. Integration test. I expect very minor cosmetic changes to the helical_bundle, helical_bundle_nonideal, and perturb_helical_bundle integration tests (I think one line of output, related to delta_t, will now occur slightly later or earlier in sequence than it did before). The newly-added bundlegridsampler and bundlegridsampler_design integration tests should also fail, because they're new. Note that the KIC_with_fragments integration test has been failing consistently, and the Linux PyRosetta unit tests have intermittently been failing with memory errors (all independent of this merge). I didn't wait for the Windows PyRosetta build test since it completed successfully on a slightly earlier version of this branch, and since there is a major backlog with that test.

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