Struct XYZHandler 

pub struct XYZHandler { /* private fields */ }

Writes packing snapshots as a multi-frame XYZ trajectory.

Writes a frame on every every-th step (starting from step 0). No automatic initial or final writes.

Implementations

impl XYZHandler

pub fn new(path: impl Into<PathBuf>, every: usize) -> Self

Create a new XYZ trajectory handler.

every controls writing frequency: a frame is written on every step where loop_idx % every == 0 (step 0 is always included). every must be >= 1.

Trait Implementations

impl Handler for XYZHandler

fn on_initialized(&mut self, sys: &PackContext)

Called once after initialization completes, with valid xcart positions. Use this to write the initial conformation (e.g. XYZHandler).

fn on_step(&mut self, info: &StepInfo, sys: &PackContext)

Called after each outer optimization loop iteration.

fn on_start(&mut self, _ntotat: usize, _ntotmol: usize)

Called immediately at the start of pack, before any computation. Use this for immediate user feedback.

fn on_phase_start(&mut self, _info: &PhaseInfo)

Called at the start of each packing phase (per-type and all-types). Allows stateful handlers to reset between phases.

fn on_finish(&mut self, _sys: &PackContext)

Called once after the packing loop finishes (convergence or max loops).

fn should_stop(&self) -> bool

Return true to request early termination of the packing loop.

fn on_inner_iter(&mut self, _iter: u32, _f: F, _sys: &PackContext)

Called after each inner GENCAN iteration (more granular than on_step).

fn on_phase_end(&mut self, _info: &PhaseInfo, _report: &PhaseReport)

Called at the end of each packing phase, with a summary report.