#!/usr/bin/env python3 """ Unpack the output of an HADDOCK3 run directory. The unpack process performs file unpacking and file decompressing operations. File with extension `seed` and `con` are unpacked from their `.tgz` files. While files with `.pdb.gz` and `.psf.gz` extension are uncompressed. If `--all` is given, unpack also `.inp.gz` and `.out.gz` files. This CLI performs the opposite operations as the ``haddock3-clean`` command-line. The can either be a whole HADDOCK3 run folder or a specific folder of the workflow step. defined the number of threads to use. Usage:: haddock3-unpack -h haddock3-unpack -r haddock3-unpack run1 haddock3-unpack run1/1_rigidbody haddock3-unpack run1 -n # uses all cores haddock3-unpack run1 -n 2 # uses 2 cores haddock3-unpack run1 -n 2 -a haddock3-unpack run1 -n 2 --all """ import argparse import sys from haddock.core.typing import ( ArgumentParser, Callable, FilePath, Namespace, Optional, ) from haddock.libs import libcli # Command line interface parser ap = argparse.ArgumentParser( description=__doc__, formatter_class=argparse.RawDescriptionHelpFormatter, ) libcli.add_rundir_arg(ap) ap.add_argument( "--all", "-a", dest="dec_all", help="Unpack all files (includes `.inp` and `.out`).", action="store_true", ) libcli.add_ncores_arg(ap) libcli.add_version_arg(ap) def _ap() -> ArgumentParser: return ap def load_args(ap: ArgumentParser) -> Namespace: """Load argument parser args.""" return ap.parse_args() def cli(ap: ArgumentParser, main: Callable[..., None]) -> None: """Command-line interface entry point.""" cmd = load_args(ap) main(**vars(cmd)) def maincli() -> None: """Execute main client.""" cli(ap, main) def main(run_dir: FilePath, ncores: Optional[int] = 1, dec_all: bool = False) -> None: """ Unpack a HADDOCK3 run directory step folders. Usually, this concerns uncompressing and unpacking files. It performs the oposity function as :py:func:`haddock.clis.cli_clean.main`. Parameters ---------- run_dir : str or :external:py:class:`pathlib.Path`. The path to the run directory or to a folder of a specific step of the workflow. ncores : int, or None The number of cores to use. If ``None``, use all possible threads. Defaults to 1. See Also -------- `haddock.gear.clean_steps` """ # anti-pattern to speed up CLI initiation from pathlib import Path from haddock import log from haddock.gear.clean_steps import unpack_compressed_and_archived_files from haddock.libs.libtimer import log_time from haddock.libs.libutil import parse_ncores from haddock.modules import get_module_steps_folders, is_step_folder log.info(f"Unpacking {str(run_dir)!r} folder") ncores = parse_ncores(ncores) if is_step_folder(run_dir): with log_time("unpacking took"): unpack_compressed_and_archived_files( [run_dir], ncores, dec_all=dec_all, ) else: step_folders = [Path(run_dir, p) for p in get_module_steps_folders(run_dir)] with log_time("unpacking took"): unpack_compressed_and_archived_files( step_folders, ncores, dec_all=dec_all, ) return if __name__ == "__main__": sys.exit(maincli()) # type: ignore