Struct IsotopeModel 

pub struct IsotopeModel {
    pub residue_mass: f64,
    pub c: f64,
    pub h: f64,
    pub n: f64,
    pub o: f64,
    pub s: f64,
}

Average residue composition of an analyte class, expressed as element counts per residue_mass Da of neutral mass. Scaling these by neutral_mass / residue_mass and rounding gives the composition whose exact isotopologue distribution super::elements convolves.

Fields

residue_mass: f64

Mass of one average residue, in Da. The denominator of every ratio.

c: f64

Carbon atoms per residue.

h: f64

Hydrogen atoms per residue.

n: f64

Nitrogen atoms per residue.

o: f64

Oxygen atoms per residue.

s: f64

Sulfur atoms per residue. Zero for the nucleic-acid models, which disables sulfur-aware scoring (see IsotopeModel::has_sulfur).

Implementations

impl IsotopeModel

pub fn counts(&self, neutral_mass: f64) -> (u32, u32, u32, u32, u32)

Integer element counts (C, H, N, O, S) at neutral_mass. Half-up rounding from the scaled floats.

pub fn distribution(&self, neutral_mass: f64) -> [f64; 10]

Theoretical isotope distribution at neutral_mass, normalized [p0, …, p9].

pub fn distribution_with_sulfur(&self, neutral_mass: f64, n_s: u32) -> [f64; 10]

As Self::distribution with the sulfur count overridden: C/H/N/O held at their scaled values, S set to n_s.

pub fn sulfur_ceil(&self, neutral_mass: f64) -> u32

Expected sulfur count rounded up rather than half-up. Only the sulfur term changes; C/H/N/O keep Self::counts’ rounding. For the peptide model (s = 0.0417, i.e. 3.7524e-4·M) the ceiling steps at M ≈ 2665 / 5330 / 7995 Da.

pub fn has_sulfur(&self) -> bool

Whether the model contains sulfur at all. A model that does not (RNA, DNA) is scored against one template regardless of sulfur_offsets: varying a count that is structurally zero would only hand every candidate, decoys included, a free maximum over templates.

Trait Implementations

impl Clone for IsotopeModel

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for IsotopeModel

impl Debug for IsotopeModel

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

Formats the value using the given formatter.

impl Default for IsotopeModel

fn default() -> Self

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for IsotopeModel

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for IsotopeModel

fn eq(&self, other: &Self) -> bool

Equality operator ==.

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=.

impl Serialize for IsotopeModel

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl StructuralPartialEq for IsotopeModel