9.1 CLI (automation/cli)
automation/cli/src/main.rs defines the OrbitronCli struct with Clap. Key subcommands:
info: prints metadata/JSON summary (OrbitronServices::analyzer).select: compiles a DSL expression and prints matching atom IDs.analyze: groups specialised analysis modules (geometry, population, frequencies).view: launches the GUI (--features gui) or TUI (--tui) viewer, accepts --freq for vibrational data, --select for initial highlights, and --blank to open an empty session.convert, inspect, measure, batch: wrap exporter, task summary, and measurement utilities.smiles, inchi: emit canonical chemical identifiers.render: produce headless image renders.
- Global flags configure logging, periodic boundary conditions, remote data source, and optional conda-aware environment hints. The CLI activates tracing via
tracing_subscriber::EnvFilter and loads OrbitronConfig before merging command-line overrides; environment variables still take precedence if present.
9.2 Terminal UI (automation/tui)
- Provides a ncurses-style inspector that shares loader/selection logic with the GUI.
state.rs holds data similar to UiState but tailored to terminal interactions (panels, filters, selection buffer).- Rendering flows through
render.rs and panels.rs, which draw textual tables and measurement readouts. Input handling lives in input.rs, translating key events into actions dispatched to analysis.rs and panels.rs.
- The TUI is especially useful for remote/headless servers where a GPU backend is unavailable; it reuses
OrbitronServices with Backend::Headless.