Unpack HADDOCK3 run

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 <run_directory> can either be a whole HADDOCK3 run folder or a specific folder of the workflow step. <ncores> defined the number of threads to use.

Usage:

haddock3-unpack -h
haddock3-unpack -r <run_directory>
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

haddock.clis.cli_unpack.cli(ap: ArgumentParser, main: Callable[[...], None]) → None

Command-line interface entry point.

haddock.clis.cli_unpack.load_args(ap: ArgumentParser) → Namespace

Load argument parser args.

haddock.clis.cli_unpack.main(run_dir: str | Path, ncores: int | None = 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 haddock.clis.cli_clean.main().

Parameters:

• run_dir (str or 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

None

haddock.clis.cli_unpack.maincli() → None

Execute main client.