CodeEntropy.levels.dihedrals.state_assignment module

Conformational state assignment from dihedral peak definitions.

This module contains the logic for converting positive-angle dihedral arrays and global peak definitions into state labels and flexible-dihedral counts.

class CodeEntropy.levels.dihedrals.state_assignment.ConformationStateAssigner

Bases: object

Assign conformational state labels from global dihedral peak definitions.

class CodeEntropy.levels.dihedrals.state_assignment.ConformationStateData(state_res: list[str], flex_res: int, states_ua_updates: dict[tuple[int, int], list[str]], flexible_ua_updates: dict[tuple[int, int], int])

Bases: object

Serial conformational state data calculated for one molecule group.

Variables:

• state_res (list[str]) – Residue-level state labels for the group.

• flex_res (int) – Number of flexible residue-level dihedrals for the group.

• states_ua_updates (dict[tuple[int, int], list[str]]) – United-atom state-label updates by (group, residue).

• flexible_ua_updates (dict[tuple[int, int], int]) – United-atom flexible-dihedral updates by (group, residue).

flex_res: int

flexible_ua_updates: dict[tuple[int, int], int]

state_res: list[str]

states_ua_updates: dict[tuple[int, int], list[str]]

class CodeEntropy.levels.dihedrals.state_assignment.ConformationStatePartial(task: ConformationChunkTask, state_res: list[str], flex_res: int, states_ua_updates: dict[tuple[int, int], list[str]], flexible_ua_updates: dict[tuple[int, int], int])

Bases: object

Chunk-local conformational state labels and flexible counts.

Variables:

• task (CodeEntropy.levels.dihedrals.angle_observations.ConformationChunkTask) – Source molecule/frame chunk task.

• state_res (list[str]) – Residue-level state labels for this chunk.

• flex_res (int) – Number of flexible residue-level dihedrals for this chunk.

• states_ua_updates (dict[tuple[int, int], list[str]]) – United-atom state-label updates by (group, residue).

• flexible_ua_updates (dict[tuple[int, int], int]) – United-atom flexible-dihedral updates by (group, residue).

flex_res: int

flexible_ua_updates: dict[tuple[int, int], int]

state_res: list[str]

states_ua_updates: dict[tuple[int, int], list[str]]

task: ConformationChunkTask