Struct rustyms::MolecularFormula

pub struct MolecularFormula { /* private fields */ }

A molecular formula, a selection of elements of specified isotopes together forming a structure

Implementations

impl MolecularFormula

pub fn new(elements: &[(Element, u16, i16)]) -> Self

Create a new molecular formula, the elements will be sorted on element/isotope and deduplicated

pub const fn with_additional_mass(additional_mass: f64) -> Self

Get an empty molecular formula with only a mass of unspecified origin

pub fn add(&mut self, element: (Element, u16, i16))

Add the given element to this formula (while keeping it ordered and simplified)

pub fn elements(&self) -> &[(Element, u16, i16)]

Get the elements making this formula

pub fn with_global_isotope_modifications( &self, substitutions: &[(Element, u16)] ) -> Self

Create a new molecular formula with the given global isotope modifications

pub fn charge(&self) -> i16

Get the number of electrons (the only charged species, any ionic species is saved as that element +/- the correct number of electrons). The inverse of that number is given as the charge.

impl MolecularFormula

pub fn monoisotopic_mass(&self) -> Option<Mass>

The mass of the molecular formula of this element, if all element species (isotopes) exists

pub fn average_weight(&self) -> Option<Mass>

The average weight of the molecular formula of this element, if all element species (isotopes) exists

pub fn most_abundant_mass(&self) -> Option<Mass>

The most abundant mass, meaning the isotope that will have the highest intensity

pub fn mass(&self, mode: MassMode) -> Option<Mass>

Get the mass in the given mode

pub fn hill_notation(&self) -> String

Create a Hill notation from this collections of elements merged with the pro forma notation for specific isotopes

pub fn hill_notation_fancy(&self) -> String

Create a Hill notation from this collections of elements merged with the pro forma notation for specific isotopes. Using fancy unicode characters for subscript and superscript numbers.

pub fn hill_notation_html(&self) -> String

Create a Hill notation from this collections of elements encoded in HTML

Trait Implementations

impl Add<&MolecularFormula> for &MolecularFormula

type Output = MolecularFormula

The resulting type after applying the + operator.

fn add(self, rhs: &MolecularFormula) -> Self::Output

Performs the + operation.

impl<'a> Add<&'a MolecularFormula> for MolecularFormula

type Output = MolecularFormula

The resulting type after applying the + operator.

fn add(self, other: &'a MolecularFormula) -> MolecularFormula

Performs the + operation.

impl Add<&NeutralLoss> for &MolecularFormula

type Output = MolecularFormula

The resulting type after applying the + operator.

fn add(self, rhs: &NeutralLoss) -> Self::Output

Performs the + operation.

impl<'a> Add<&'a NeutralLoss> for MolecularFormula

type Output = MolecularFormula

The resulting type after applying the + operator.

fn add(self, other: &'a NeutralLoss) -> MolecularFormula

Performs the + operation.

impl<'a> Add<MolecularFormula> for &'a MolecularFormula

type Output = MolecularFormula

The resulting type after applying the + operator.

fn add(self, other: MolecularFormula) -> MolecularFormula

Performs the + operation.

impl<'a> Add<NeutralLoss> for &'a MolecularFormula

type Output = MolecularFormula

The resulting type after applying the + operator.

fn add(self, other: NeutralLoss) -> MolecularFormula

Performs the + operation.

impl Add<NeutralLoss> for MolecularFormula

type Output = MolecularFormula

The resulting type after applying the + operator.

fn add(self, other: NeutralLoss) -> MolecularFormula

Performs the + operation.

impl Add for MolecularFormula

type Output = MolecularFormula

The resulting type after applying the + operator.

fn add(self, other: MolecularFormula) -> MolecularFormula

Performs the + operation.

impl AddAssign<&MolecularFormula> for MolecularFormula

fn add_assign(&mut self, rhs: &Self)

Performs the += operation.

impl AddAssign for MolecularFormula

fn add_assign(&mut self, rhs: Self)

Performs the += operation.

impl Clone for MolecularFormula

fn clone(&self) -> MolecularFormula

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for MolecularFormula

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

Formats the value using the given formatter.

impl Default for MolecularFormula

fn default() -> MolecularFormula

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for MolecularFormula

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for MolecularFormula

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

Formats the value using the given formatter.

impl Mul<&i16> for &MolecularFormula

type Output = MolecularFormula

The resulting type after applying the * operator.

fn mul(self, rhs: &i16) -> Self::Output

Performs the * operation.

impl<'a> Mul<&'a i16> for MolecularFormula

type Output = MolecularFormula

The resulting type after applying the * operator.

fn mul(self, other: &'a i16) -> MolecularFormula

Performs the * operation.

impl<'a> Mul<i16> for &'a MolecularFormula

type Output = MolecularFormula

The resulting type after applying the * operator.

fn mul(self, other: i16) -> MolecularFormula

Performs the * operation.

impl Mul<i16> for MolecularFormula

type Output = MolecularFormula

The resulting type after applying the * operator.

fn mul(self, other: i16) -> MolecularFormula

Performs the * operation.

impl PartialEq for MolecularFormula

fn eq(&self, other: &MolecularFormula) -> 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 Serialize for MolecularFormula

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

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl Sub<&MolecularFormula> for &MolecularFormula

type Output = MolecularFormula

The resulting type after applying the - operator.

fn sub(self, rhs: &MolecularFormula) -> Self::Output

Performs the - operation.

impl<'a> Sub<&'a MolecularFormula> for MolecularFormula

type Output = MolecularFormula

The resulting type after applying the - operator.

fn sub(self, other: &'a MolecularFormula) -> MolecularFormula

Performs the - operation.

impl<'a> Sub<MolecularFormula> for &'a MolecularFormula

type Output = MolecularFormula

The resulting type after applying the - operator.

fn sub(self, other: MolecularFormula) -> MolecularFormula

Performs the - operation.

impl Sub for MolecularFormula

type Output = MolecularFormula

The resulting type after applying the - operator.

fn sub(self, other: MolecularFormula) -> MolecularFormula

Performs the - operation.

impl Sum for MolecularFormula

fn sum<I: Iterator<Item = Self>>(iter: I) -> Self

Method which takes an iterator and generates Self from the elements by “summing up” the items.

impl StructuralPartialEq for MolecularFormula