Struct EarlyStopHandler 

pub struct EarlyStopHandler {
    pub threshold: F,
    pub warmup: usize,
    pub patience: usize,
    /* private fields */
}

Requests early termination when improvement stalls.

Tracks fdist + frest total violation. After warmup iterations, if the relative improvement drops below threshold for patience consecutive steps, sets the stop flag.

Added as a default handler by crate::packer::Molpack::new.

Fields

threshold: F

Relative improvement threshold.

warmup: usize

Iterations to skip before tracking. Default: 5.

patience: usize

Consecutive stall iterations before stopping. Default: 3.

Implementations

impl EarlyStopHandler

pub fn new(threshold: F) -> Self

pub fn with_warmup(self, warmup: usize) -> Self

pub fn with_patience(self, patience: usize) -> Self

Trait Implementations

impl Default for EarlyStopHandler

fn default() -> Self

Default is intentionally conservative (effectively disabled), so Packmol-sized examples are not stopped before convergence.

impl Handler for EarlyStopHandler

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_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_step(&mut self, info: &StepInfo, _sys: &PackContext)

Called after each outer optimization loop iteration.

fn should_stop(&self) -> bool

Return true to request early termination of the packing loop.

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_finish(&mut self, _sys: &PackContext)

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

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.