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PathStatistics

omecp::reaction_path

Struct PathStatistics 

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pub struct PathStatistics {
    pub path_length: f64,
    pub num_points: usize,
    pub energies: Vec<f64>,
    pub coordinates: Vec<f64>,
}
Expand description

Statistics for a reaction path Statistics and data collected along a reaction path.

This struct holds various metrics and data points generated during a reaction path optimization or coordinate driving procedure, such as path length, number of points, and (potentially) energies and other relevant coordinates.

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§path_length: f64

The total length of the reaction path.

§num_points: usize

The number of discrete points (geometries) along the path.

§energies: Vec<f64>

A vector of energies corresponding to each point on the path.

§coordinates: Vec<f64>

A vector of reaction coordinate values corresponding to each point on the path.

Trait Implementations§

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impl Clone for PathStatistics

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fn clone(&self) -> PathStatistics

Returns a duplicate of the value. Read more
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fn clone_from(&mut self, source: &Self)

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

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

Formats the value using the given formatter. Read more

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unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)
Performs copy-assignment from self to dest. Read more
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impl<T> From<T> for T

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type Output = T

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