packing_defect.core.stats

Statistics utilities for packing_defect.

Functions

average_std_per_frame(distros)	Return dict mapping frame_name to (mean, stdev) of all defects in that frame.
cluster_positions(positions)	Return a list of clusters, each as a set of (i, j) tuples.
cluster_sizes(positions)	Return cluster sizes from a set of positions.
count_defect_types(gro_dir, cutoff)	Count number of clusters ≥ cutoff in each frame GRO file.
defect_distribution(gro_dir)	Returns dict mapping frame_name to Counter of defect sizes.
defect_distro_stats(distros)	Compute mean and stdev for each defect size across frames.
global_avg_std_defect_size(distros)	Return global (mean, stdev) across all frames and sizes.
main()
open_gro(gro_path)	Open a GRO file and return a set of integer (i, j) grid positions.
return_stats(gro_dir, cutoff)	Return summary statistics (mean, median, stdev) of defect counts.

packing_defect.core.stats.average_std_per_frame(distros)

Return dict mapping frame_name to (mean, stdev) of all defects in that frame.

packing_defect.core.stats.cluster_positions(positions)

Return a list of clusters, each as a set of (i, j) tuples.

packing_defect.core.stats.cluster_sizes(positions)

Return cluster sizes from a set of positions.

packing_defect.core.stats.count_defect_types(gro_dir, cutoff)

Count number of clusters ≥ cutoff in each frame GRO file. Returns list of (frame_name, count).

packing_defect.core.stats.defect_distribution(gro_dir)

Returns dict mapping frame_name to Counter of defect sizes.

packing_defect.core.stats.defect_distro_stats(distros)

Compute mean and stdev for each defect size across frames.

packing_defect.core.stats.global_avg_std_defect_size(distros)

Return global (mean, stdev) across all frames and sizes.

packing_defect.core.stats.main()

packing_defect.core.stats.open_gro(gro_path)

Open a GRO file and return a set of integer (i, j) grid positions.

packing_defect.core.stats.return_stats(gro_dir, cutoff)

Return summary statistics (mean, median, stdev) of defect counts.