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UffMinimizeResult

chematic_ff::uff

Struct UffMinimizeResult 

Source 
pub struct UffMinimizeResult {
    pub coords: Vec<[f64; 3]>,
    pub energy: f64,
    pub iterations: usize,
    pub converged: bool,
}
Expand description

Result of UFF minimisation.

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§coords: Vec<[f64; 3]>

Final atomic coordinates (Å).

§energy: f64

Final total energy (kcal/mol).

§iterations: usize

Number of iterations taken.

§converged: bool

True if the gradient norm converged below threshold.

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