Terminal UI

Run from automation/tui:

orbitron-tui fixtures/benzene.xyz

Note: The binary requires an interactive terminal. If you see Terminal initialization failed: Device not configured, run the command directly in iTerm/Terminal rather than inside an IDE pane.

The TUI shares loader/analysis code with the CLI but renders via ratatui panels. Current capabilities: - ASCII shaded molecule viewport with arrow-key rotation and +/- zoom. - Glyph controls: m cycles between element symbols, depth shading, and density mode; Shift+B toggles ASCII bond overlays for clearer connectivity. - Log panel mirroring viewer status updates. - Geometry, orbital, population, and vibration summaries (re-used from the CLI analyses). - Inline image preview for Kitty/WezTerm-capable terminals (g). - Trajectory playback (when multi-frame data is present). - Atom highlight logs with quick cycling between frontier orbitals and NBOs. - Selection/highlight overlays use high-contrast palettes for readability.

A one-line key hint sits along the bottom of the screen, and ? opens the full key reference as an overlay (any key dismisses it). The same list is available from the shell with orbitron-tui --help:

Group	Keys	Action
View	arrows / `h` `j` `k` `l`	Rotate
	`[` `]`	Roll (z-axis)
	`+` / `-`	Zoom in / out
	`m`	Cycle glyph mode (symbols → depth → density)
	`B`	Toggle bonds
	`g`	Inline preview (Kitty / WezTerm)
Panels	`1` / `2` / `3`	Toggle properties / trajectory / analysis
	mouse click	Select atom
Analysis	`t`	Highlight largest \|charge\| atoms
	`o` / `b`	Cycle orbital / NBO contributors
	`c`	Clear highlights
	`{` `}`	Previous / next Gaussian stage
	`<` `>`	Previous / next NWChem task
Trajectory	space	Play / pause
	`n` / `p`	Next / previous frame
	`?`	Toggle key reference
	`q` / `Esc`	Quit

5.1 First-run Mac Tips

If you launch the unsigned .app from GitHub releases, macOS blocks it the first time. Right-click the app in Finder, choose Open, then confirm. After you approve once, you can double-click as usual.

Alternatively, remove the quarantine attribute manually:

xattr -dr com.apple.quarantine /Applications/Orbitron.app

The CLI/TUI binaries don’t require this step; they run fine from the command line after cargo build --release.

Status: the TUI is experimental—core viewing works, while advanced selection and mouse support are still under active development.