Module chemfiles_selection 

Chemfiles selection grammar on CON frames (real impl behind chemfiles feature; stubs otherwise). Chemfiles selection grammar on CON frames.

Real evaluation requires the chemfiles Cargo feature. Without it, APIs return ChemfilesImportError::FeatureDisabled.

Structs

FrameSelectionSlice

One frame’s contribution to a multi-frame selection.

MultiFrameSelectionResult

Multi-frame chemfiles selection: evaluate the same string on each frame.

SelectionMatch

One selection match (up to 4 atom indices, chemfiles-style).

SelectionResult

Result of evaluating a chemfiles selection string on a ConFrame.

Functions

evaluate_selection_on_con_frame

Evaluate a chemfiles selection-language string on a ConFrame.

evaluate_selection_on_frames

Multi-frame selection (stub without chemfiles feature).

parse_selection_string

Parse-only check for a selection string (returns context size).

select_atom_indices

Atom-context selection: sorted unique atom indices.

select_atom_positions_on_frames

Atom-context multi-frame positions (stub without chemfiles feature).