mzannotate 0.1.0

Handle fragmentation of (complex) peptidoforms.
Documentation 
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use std::ops::RangeInclusive;

use mzcore::{
    quantities::Tolerance,
    system::{MassOverCharge, thomson},
};
use serde::{Deserialize, Serialize};

/// Parameters for the matching, allowing control over when a match is allowed.
#[non_exhaustive]
#[derive(Clone, Debug, Deserialize, PartialEq, Serialize)]
pub struct MatchingParameters {
    /// The matching tolerance
    pub tolerance: Tolerance<MassOverCharge>,
    /// The range in which fragments fall, can be used to limit the theoretical fragments to a known window
    pub mz_range: RangeInclusive<MassOverCharge>,
}

impl MatchingParameters {
    /// Set the tolerance
    #[must_use]
    pub fn tolerance(self, tolerance: impl Into<Tolerance<MassOverCharge>>) -> Self {
        Self {
            tolerance: tolerance.into(),
            ..self
        }
    }
    /// Set the mz range
    #[must_use]
    pub fn mz_range(self, mz_range: RangeInclusive<MassOverCharge>) -> Self {
        Self { mz_range, ..self }
    }
}

impl Default for MatchingParameters {
    fn default() -> Self {
        Self {
            tolerance: Tolerance::new_ppm(20.0),
            mz_range: MassOverCharge::new::<thomson>(0.0)
                ..=MassOverCharge::new::<thomson>(f64::MAX),
        }
    }
}