Merge pull request #330 from RosettaCommons/vmullig/bgs_parallel
Vmullig/bgs parallel
This allows simple parallelization of the BundleGridSampler (without violating the one-mover-per thread/process rule, or the movers-don't-send-MPI-messages rule).
-- The mover now has a "nstruct_mode" option. In nstruct_mode, one set of Crick parameters is sampled per job; otherwise, all sets are sampled every job. (This means that if a parallel job distributor is being used, different sets of Crick parameters will be sampled in different parallel trajectories.)
-- To allow this to be used with other movers that might also have a similar sampling option, there's also an "nstruct_repeats" option. Let's say that you wanted to sample 10 different sets of Crick parameters and 10 different sets of parameters for another mover (for a total of 100 pairwise combinations). You could set nstruct_repeats to 10, which means that each set of Crick parameters is sampled 10 times, and cycle through all parameters sampled by the other mover in jobs where the Crick parameter set is sampled over and over.
-- This is currently covered with a (conventional) integration test using the non-MPI job distributor, but I'd really like to cover this with an MPI-mode integration test, if we could add such a category.
-- I have updated the documentation.
Expected test changes:
-- New integration test bundlegridsampler_design_nstruct_mode.
-- Cosmetic change to bundlegridsampler and bundlegridsampler_design.