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IonScalar

rustdf::sim::containers

Struct IonScalar 

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pub struct IonScalar {
    pub ion_id: u32,
    pub peptide_id: u32,
    pub sequence: String,
    pub charge: i8,
    pub relative_abundance: f32,
    pub mz: f64,
    pub ccs: f64,
    pub inv_mobility_std: f64,
    pub simulated_spectrum: MzSpectrum,
    pub condition_id: Option<i64>,
}
Expand description

Scalar-native ion: trunk physics with no scan-occurrence vectors. Stores CCS as canonical; 1/K0 is derived per instrument via inv_mobility.

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§ion_id: u32§peptide_id: u32§sequence: String§charge: i8§relative_abundance: f32§mz: f64§ccs: f64§inv_mobility_std: f64

Legacy mobility spread (conformer width) in 1/K0 units as stored — not CCS-space (renamed from a misleading ccs_std). Transforming the spread into CCS space is deferred; until then read it as a 1/K0 std.

Held as f64 (DB column is REAL) so the scan-distribution projection reads it at the precision the column writer used (see PeptideScalar::rt_mu).

§simulated_spectrum: MzSpectrum

Isotope composition (m/z + relative intensity), pre-detector.

§condition_id: Option<i64>

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impl IonScalar

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pub fn inv_mobility(&self, env: &MobilityEnv) -> f64

Derive this ion’s 1/K0 under the given instrument mobility environment.

Trait Implementations§

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impl Clone for IonScalar

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fn clone(&self) -> IonScalar

Returns a duplicate of the value. Read more
1.0.0 (const: unstable) · Source§

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

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

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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)
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