Struct rustyms::fragment::Fragment

pub struct Fragment {
    pub formula: MolecularFormula,
    pub charge: Charge,
    pub ion: FragmentType,
    pub peptide_index: usize,
    pub neutral_loss: Option<NeutralLoss>,
    pub label: String,
}

A theoretical fragment of a peptide

Fields

formula: MolecularFormula

The theoretical composition

charge: Charge

The charge

ion: FragmentType

All possible annotations for this fragment saved as a tuple of peptide index and its type

peptide_index: usize

The peptide this fragment comes from, saved as the index into the list of peptides in the overarching crate::ComplexPeptide struct

neutral_loss: Option<NeutralLoss>

Any neutral losses applied

label: String

Additional description for humans

Implementations

impl Fragment

pub fn mz(&self, mode: MassMode) -> MassOverCharge

Get the mz

pub fn ppm(&self, other: &Self, mode: MassMode) -> MassOverCharge

Get the ppm difference between two fragments

pub fn new( theoretical_mass: MolecularFormula, charge: Charge, peptide_index: usize, ion: FragmentType, label: String ) -> Self

Create a new fragment

pub fn generate_all( theoretical_mass: &Multi<MolecularFormula>, peptide_index: usize, annotation: &FragmentType, termini: &[(MolecularFormula, String)], neutral_losses: &[NeutralLoss] ) -> Vec<Self>

Generate a list of possible fragments from the list of possible preceding termini and neutral losses

pub fn with_charge(&self, charge: &MolecularCharge) -> Self

Create a copy of this fragment with the given charge

pub fn with_neutral_loss(&self, neutral_loss: &NeutralLoss) -> Self

Create a copy of this fragment with the given neutral loss

pub fn with_neutral_losses(&self, neutral_losses: &[NeutralLoss]) -> Vec<Self>

Create copies of this fragment with the given neutral losses (and a copy of this fragment itself)

Trait Implementations

impl Clone for Fragment

fn clone(&self) -> Fragment

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for Fragment

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for Fragment

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for Fragment

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

Formats the value using the given formatter.

impl PartialEq for Fragment

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

This method tests for self and other values to be equal, and is used by ==.

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

This method tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl PartialOrd for Fragment

fn partial_cmp(&self, other: &Fragment) -> Option<Ordering>

This method returns an ordering between self and other values if one exists.

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

This method tests less than (for self and other) and is used by the < operator.

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

This method tests less than or equal to (for self and other) and is used by the <= operator.

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

This method tests greater than (for self and other) and is used by the > operator.

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

This method tests greater than or equal to (for self and other) and is used by the >= operator.

impl Serialize for Fragment

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 Fragment