haddock.clis.restraints.random_removal module

haddock3-restraints random_removal subcommand.

Given an input ambiguous file (.tbl), this subcommand will generate an archive containing multiple tbl files, each containing a subset of the initial ones.

The subset is tuned by the optional argument –ratio (-r) The number of generated files in the archive is tuned by the argument –nb-tbl (-n) The random seed can be tuned using –seed (-s), for reproducibility issues

Usage:

haddock3-restraints random_removal <tbl_file> [-r <ratio>] [-n <nb-tbl>] [-s <seed>]

positional arguments:

tblfile input tbl restraint file.

options:
-h, --help

show this help message and exit

-r RATIO, --ratio RATIO

Ratio of restraints to be randomly removed.

-s SEED, --seed SEED

Pseudo-random seed.

-n NB_TBL, --nb-tbl NB_TBL

Number of ambiguous files to generate in the archive.

haddock.clis.restraints.random_removal.add_rand_removal_arguments(rand_removal_subcommand)[source]

Add arguments to the random removal subcommand.

haddock.clis.restraints.random_removal.main(tblfile: str | Path, ratio: float, nb_tbl: int = 10, seed: int = 917) → None[source]

Simple wrapper of the random_removal function.

Parameters:

  • tblfile (Union[str, Path]) – Path the the input ambiguous file

  • ratio (float) – Ration of restraints to be removed

  • nb_tbl (int, optional) – Number of ambig files to generate in the archive, by default 10

  • seed (int, optional) – Initial random seed, by default 917

Returns:

Union[str, Path] – Path to the generated archive containing nb_tbl restraints in it.

haddock.clis.restraints.random_removal.random_removal(tblfile: str | Path, ratio: float, nb_tbl: int = 10, seed: int = 917) → Path[source]

Generate an archive containing the randomly removed restraints.

Parameters:

  • tblfile (Union[str, Path]) – Path the the input ambiguous file

  • ratio (float) – Ration of restraints to be removed

  • nb_tbl (int, optional) – Number of ambig files to generate in the archive, by default 10

  • seed (int, optional) – Initial random seed, by default 917

Returns:

Union[str, Path] – Path to the generated archive containing nb_tbl restraints in it.