packing_defect.core.analyzers.radius

Classes

RadiusDefectAnalyzer(universe, ...[, ...])

Defect analysis based on radius-cutoff GRO filtering.

class packing_defect.core.analyzers.radius.RadiusDefectAnalyzer(universe, base_directory, output_dir, lipid_types, frame_start, frame_end, protein_atom_count, apply_protein_cutoff=True, cutoff_distance=1.5)[source]

Bases: BaseDefectAnalyzer

Defect analysis based on radius-cutoff GRO filtering.

plot()[source]: Plot histograms of defect sizes.

run()[source]: Main loop: filter, renumber, analyze defects for each lipid type.

save_results(filename: str, data): Save results to a file inside output_dir.