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EnergyRiseTracker

omecp::gediis

Struct EnergyRiseTracker 

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pub struct EnergyRiseTracker {
    pub n_rises: usize,
    pub max_rises: usize,
    prev_energy: Option<f64>,
    pub do_interpolate: bool,
}
Expand description

Tracks energy rises during optimization.

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§n_rises: usize

Number of consecutive energy rises

§max_rises: usize

Maximum allowed consecutive rises before interpolation

§prev_energy: Option<f64>

Previous energy for comparison

§do_interpolate: bool

Whether to force interpolation

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impl EnergyRiseTracker

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pub fn new(max_rises: usize) -> Self

Creates a new tracker with specified max rises.

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pub fn update(&mut self, energy: f64, tolerance: f64)

Updates tracker with new energy value.

§Arguments
  • energy - Current energy (or energy difference for MECP)
  • tolerance - Tolerance for energy rise detection
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pub fn reset(&mut self)

Resets the tracker.

Trait Implementations§

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impl Clone for EnergyRiseTracker

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fn clone(&self) -> EnergyRiseTracker

Returns a duplicate of the value. Read more
1.0.0 · Source§

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more
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impl Debug for EnergyRiseTracker

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more
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impl Default for EnergyRiseTracker

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fn default() -> EnergyRiseTracker

Returns the “default value” for a type. Read more

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fn borrow_mut(&mut self) -> &mut T

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impl<T> CloneToUninit for T
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unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)
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type Output = T

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fn to_subset(&self) -> Option<SS>

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