CodeEntropy.levels.dihedrals.peak_detection module

Conformational peak detection from dihedral angle observations.

This module contains histogram and peak-identification logic for converting chunk-local selected-frame dihedral angle observations into global conformational peak definitions.

class CodeEntropy.levels.dihedrals.peak_detection.ConformationPeakDetector

Bases: DihedralAngleCollector

Identify conformational peak definitions from dihedral observations.

class CodeEntropy.levels.dihedrals.peak_detection.DihedralHistogramData(num_residues: int, num_dihedrals_ua: list[int], num_dihedrals_res: int, hist_ua: dict[int, dict[int, ndarray] | list[Any]], hist_res: dict[int, ndarray] | list[Any])

Bases: object

Reduced histogram counts for one conformational group.

Variables:

• num_residues (int) – Number of residues in the representative molecule.

• num_dihedrals_ua (list[int]) – Number of united-atom dihedrals by residue index.

• num_dihedrals_res (int) – Number of residue-level dihedrals.

• hist_ua (dict[int, dict[int, numpy.ndarray] | list[Any]]) – United-atom histogram counts by residue and dihedral index.

• hist_res (dict[int, numpy.ndarray] | list[Any]) – Residue-level histogram counts by dihedral index, or an empty list when no residue-level histograms are present.

hist_res: dict[int, ndarray] | list[Any]

hist_ua: dict[int, dict[int, ndarray] | list[Any]]

num_dihedrals_res: int

num_dihedrals_ua: list[int]

num_residues: int

class CodeEntropy.levels.dihedrals.peak_detection.DihedralPeakData(peaks_ua: list[list[Any]], peaks_res: list[Any])

Bases: object

Histogram peak definitions used for conformational state assignment.

Variables:

• peaks_ua (list[list[Any]]) – United-atom peak values by residue and dihedral index.

• peaks_res (list[Any]) – Residue-level peak values by dihedral index.

peaks_res: list[Any]

peaks_ua: list[list[Any]]