libinteractive: functions related to interactive tasks

Set of functions related to haddock3 interactive rescoring haddock3-re.

haddock.libs.libinteractive.handle_clt_file(df_ss, clt_ranks_dict)

Handle capri.clt file.

Parameters:

• df_ss (pd.DataFrame) – The caprieval ss data.

• clt_ranks_dict (dict) – New cluster ranking dictionary.

• Reclustering modifies the cluster data, so capri_clt.tsv must be updated.

haddock.libs.libinteractive.handle_ss_file(df_ss: DataFrame) → tuple[DataFrame, dict]

Manage a caprieval capri_ss file focusing on 4 first elements per cluster.

Parameters:

df_ss (pd.DataFrame) – The caprieval ss data.

Returns:

• df_ss (pd.DataFrame) – The input dataframe

• clt_ranks_dict (dict) – Dictionary with the cluster ranks

haddock.libs.libinteractive.look_for_capri(run_dir: str, module_id: int) → Path | None

Look for capri evaluation files previous to clustfcc_dir.

Parameters:

• run_dir (str) – Path to the haddock3 run directory

• module_id (int) – Id of the module.

Returns:

capri_eval (Path) – Path to the capri evaluation file

haddock.libs.libinteractive.rewrite_capri_tables(caprieval_folder: str, clt_dic: dict, outdir: str) → None

Rewrite the capri tables with new values.

Parameters:

• caprieval_folder (str) – Path to the capriveal folder to be changed

• clt_dic (dict) – Data for each cluster

• outdir (str) – Output directory