haddock.modules.scoring.sasascore.sasascore module

Accessibility scoring calculations.

class haddock.modules.scoring.sasascore.sasascore.AccScore(model, path, buried_resdic, acc_resdic, cutoff, probe_radius, identificator)

Bases: object

AccScore class.

run() → None

Run accessibility calculations.

haddock.modules.scoring.sasascore.sasascore.calc_acc_score(result_dict, buried_resdic, acc_resdic)

Calculate the accessibility score.

The accessibility score is calculated as the sum of the number of residues that are not in the correct category (buried or accessible).

Parameters:

• result_dict (dict) – A dictionary with the results from the accessibility calculation.

• buried_resdic (dict) – A dictionary with the buried residues.

• acc_resdic (dict) – A dictionary with the accessible residues.

Returns:

acc_score (int) – The accessibility score.

haddock.modules.scoring.sasascore.sasascore.extract_data_from_accscore_class(sasascore_objects: list[AccScore], violations_output_fname: Path) → dict[int, dict[str, Any]] | None

Extracts data attributes from a list of AccScore objects into a structured dictionary, optionally sorts the data based on a specified key, and writes the sorted data to a file.

Parameters:

• sasascore_objects (list[AccScore]) – List of AccScore objects containing data attributes to be extracted.

• violations_output_fname (Path) – Path to the output file with the sorted violations data

Returns:

Optional[dict[int, ParamDict]] – The structured violations_data dictionary

Raises:

(Include any specific exceptions the function may raise) –