haddock.clis.re.clustrmsd module

haddock3-re clustrmsd subcommand.

haddock.clis.re.clustrmsd.add_clustrmsd_arguments(clustrmsd_subcommand)

Add arguments to the clustrmsd subcommand.

haddock.clis.re.clustrmsd.reclustrmsd(clustrmsd_dir: str, n_clusters: bool | int | None = None, clust_cutoff: bool | float | None = None, min_population: bool | int | None = None, plot_matrix: bool = True) → Path

Recluster the models in the clustrmsd directory.

Parameters:

• clustrmsd_dir (str) – Path to the clustrmsd directory.

• n_clusters (Union[bool, int]) – Number of clusters to generate.

• clust_cutoff (Union[bool, float]) – Clustering cutoff distance.

• min_population (Union[bool, int]) – Cluster population min_population.

• plot_matrix (bool) – Should the corresponding matrix plot be generated.

Returns:

outdir (Path) – Path to the interactive directory.

haddock.clis.re.clustrmsd.search_previousstep_matrix(clustrmsd_dir: str) → Path | None

Retrieve the path of the previous step matrix_json file.

Parameters:

clustrmsd_dir (str) – Path to the clustrmsd directory.

Returns:

matrix_json (Optional[Path]) – Path to the matrix_json file.