packing_defect.core.analyzers.packing

Classes

PackingDefectAnalyzer(universe, atomgroups, ...)

Analyze packing defects using atom radii + classification codes.

class packing_defect.core.analyzers.packing.PackingDefectAnalyzer(universe, atomgroups, radii, output_dir: str = './', leaflet: str = 'both', defect_types=None, defect_thresholds=None, start=None, stop=None, stride=1)

Bases: BaseDefectAnalyzer

Analyze packing defects using atom radii + classification codes.

plot(*args, **kwargs)

Placeholder plotting method (extend later).

run()

Run analysis over trajectory frames.

save_results(filename: str, data)

Save results to a file inside output_dir.