Per-residue parallelization in alasan #1317
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not applicable>> Modifications / enhancements are reflected on the haddock3 user-manualCHANGELOG.mdis updated to incorporate new changesSummary of the Pull Request
Alascan already parallelizes per-model comutations. But if we’re working with a few models, a large number interface residues, and sufficient number of available cores (after per-model parallelization), then per-residue parallelization speeds up alascan. This is achieved by moving main computation loop (mutate residue -> calculate score -> calculate delta-score) in new functinon
process_residue_task, and using libparallel’sGenericTaskandSchedulerto run it as a task for each interface residue.Related Issue
Closes #1307
Additional info
KeyboardInterrupt or parallel procrssing per-residue gave error “There appear to be X leaked semaphore objects to clean up at shutdown”, added functinons to handle this.