CodeEntropy.levels.dihedrals.conformational_state_builder module

Public conformational-state builder for dihedral analysis.

This module keeps the stable ConformationStateBuilder entry point used by ConformationDAG while the implementation is split across domain-specific helpers for topology discovery, angle observation, peak detection, and state assignment.

class CodeEntropy.levels.dihedrals.conformational_state_builder.ConformationStateBuilder(universe_operations: Any)

Bases: ConformationPeakDetector, ConformationStateAssigner

Build conformational state labels from selected-frame dihedral angles.

build_conformational_states(data_container: Any, levels: dict[Any, list[str]], groups: dict[int, list[Any]], bin_width: float, frame_selection: FrameSelection, progress: _RichProgressSink | None = None, chunk_size: int | None = None) → tuple[dict[tuple[int, int], list[str]], list[list[str]], dict[tuple[int, int], int], list[int]]

Build conformational state labels from selected trajectory frames.

Parameters:

• data_container – MDAnalysis Universe or compatible container used to extract fragments and compute dihedral time series.

• levels – Mapping of molecule id to enabled level names.

• groups – Mapping of group id to molecule ids.

• bin_width – Histogram bin width in degrees used when identifying peak dihedral populations.

• frame_selection – FrameSelection controlling which absolute frames are analysed.

• progress – Optional progress sink.

• chunk_size – Optional internal frame chunk size. When omitted, the full selected-frame range is processed as a single chunk.

Returns:

Tuple (states_ua, states_res, flexible_ua, flexible_res).