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Events Analysis

Extract active-site event descriptors from trajectory and connectivity snapshots.

This module builds frame-resolved active-site event tables from geometry and bond-order inputs used by the active-sites pipeline. It focuses on event assembly and export, while structural site classification is handled by reaxkit.analysis.active_sites.structural.

Usage context

  • Active-site screening: Track likely reactive events over selected frames.
  • TrACT interoperability: Emit tables mapped to TrACT-compatible event schema.
  • Reporting workflows: Provide normalized event rows for plotting and summaries.

Task: ActiveSiteEventsTask

Extract persistent C-O and C-Si active-site events over trajectory frames.

Build default table/plot presentations for event task outputs.

Works on

Analyzer task output payloads

Parameters

Name Type Description
_result ActiveSiteEventsResult Analysis result object for the executed task.
payload dict[str, Any] Serialized result payload used by presentation dispatch.

Returns

Type Description
list[PresentationSpec] Recommended renderer specs for table and event-count plot views.

Examples

specs = ActiveSiteEventsTask.recommended_presentations(result, payload)

Sample output: A list with table and n_events_O vs atom_id plot specs. Meaning: Event outputs can be rendered with default plotting metadata.

Method: run(data: ConnectivityTrajectoryData | TrajectoryData, request: ActiveSiteEventsRequest, reporter=None)

Extract persistent C-O and C-Si event descriptors over sampled frames.

Selects BO- or distance-based contact mode, applies persistence filtering to suppress flicker, and returns per-carbon event aggregates with TRACT-compatible projection.

Works on

ConnectivityTrajectoryData or TrajectoryData plus events request

Parameters

Name Type Description
data ConnectivityTrajectoryData \| TrajectoryData Input trajectory (and optional connectivity) for event extraction.
request ActiveSiteEventsRequest Event extraction configuration including mode, thresholds, and frame sampling controls.
reporter Any, optional Optional progress callback invoked during frame iteration.

Returns

Type Description
ActiveSiteEventsResult Per-carbon events table, TRACT projection, and run summary.

Examples

req = ActiveSiteEventsRequest(mode="auto", every=10, persist=50)
result = ActiveSiteEventsTask().run(bundle, req)

Sample output: result.table with reactive flags and event counts per carbon atom. Meaning: Time-resolved contacts are condensed into persistent event descriptors.