haddock.modules.analysis.clustfcc.clustfcc module

FCC clustering.

haddock.modules.analysis.clustfcc.clustfcc.get_cluster_centers(clusters, models_to_cluster)[source]

Get the cluster centers and the cluster dictionary.

Parameters:

  • clusters (list) – A list of clusters.

  • models_to_cluster (list) – A list of models to cluster.

Returns:

  • clt_dic (dict) – A dictionary containing the clusters.

  • clt_centers (dict) – A dictionary containing the cluster centers.

haddock.modules.analysis.clustfcc.clustfcc.iterate_clustering(pool: dict[int, Element], min_population_param: int) → tuple[list[Cluster], int][source]

Iterate over the clustering process until a cluster is found.

Parameters:

  • pool (fcc.Pool) – The pool object containing the fcc matrix.

  • min_population_param (int) – The min_population parameter to start the clustering process.

Returns:

  • clusters (list[Cluster]) – A list of clusters.

  • min_population (int) – The min_population used to obtain the clusters.

haddock.modules.analysis.clustfcc.clustfcc.write_clusters(clusters, out_filename='cluster.out')[source]

Write the clusters to the cluster.out file.

Parameters:

  • clusters (list) – A list of clusters.

  • out_filename (str, optional) – The name of the output file. The default is “cluster.out”.

Returns:

None

haddock.modules.analysis.clustfcc.clustfcc.write_clustfcc_file(clusters, clt_centers, clt_dic, params, sorted_score_dic, output_fname='clustfcc.txt')[source]

Write the clustfcc.txt file.

Parameters:

  • clusters (list) – A list of clusters.

  • clt_centers (dict) – A dictionary containing the cluster centers.

  • clt_dic (dict) – A dictionary containing the clusters.

  • params (dict) – A dictionary containing the clustering parameters.

  • sorted_score_dic (list) – A list of sorted scores.

Returns:

None