Struct MolecularFormula 

pub struct MolecularFormula { /* private fields */ }

Implementations

impl MolecularFormula

pub fn new() -> Self

pub fn elements(&self) -> &IntMap<u8, usize>

pub fn merge(&mut self, other: &MolecularFormula)

Merges two molecular formulas.

Examples

use molecules::molecular_formula::MolecularFormula;
let water = "H2O".parse::<MolecularFormula>().unwrap();
let methane = "CH4".parse::<MolecularFormula>().unwrap();
let mut water_methane = water.clone();
water_methane.merge(&methane);
assert_eq!(water_methane, "CH4H2O".parse::<MolecularFormula>().unwrap());
assert_eq!(water, "H2O".parse::<MolecularFormula>().unwrap());
assert_eq!(methane, "CH4".parse::<MolecularFormula>().unwrap());
assert_eq!(water_methane, "CH4H2O".parse::<MolecularFormula>().unwrap());

pub fn combine(&self, other: &MolecularFormula) -> Self

Combines two molecular formulas.

Examples

use molecules::molecular_formula::MolecularFormula;
let water = "H2O".parse::<MolecularFormula>().unwrap();
let methane = "CH4".parse::<MolecularFormula>().unwrap();
let water_methane = water.combine(&methane);
assert_eq!(water_methane, "CH4H2O".parse::<MolecularFormula>().unwrap());

pub fn monoisotopic_mass(&self) -> f64

Calculates the monoisotopic mass of the molecular formula.

Examples

use molecules::molecular_formula::MolecularFormula;
let water = "H2O".parse::<MolecularFormula>().unwrap();
let methane = "CH4".parse::<MolecularFormula>().unwrap();
println!("{:?}", water);
assert_eq!(water.monoisotopic_mass().round(), 18.0);
assert_eq!(methane.monoisotopic_mass().round(), 16.0);

pub fn molecular_mass(&self) -> Option<f64>

Calculates the molecular mass of the molecular formula. Since some elements do not have a standard atomic weight, this function returns an Option.

Examples

use molecules::molecular_formula::MolecularFormula;
let water = "H2O".parse::<MolecularFormula>().unwrap();
let methane = "CH4".parse::<MolecularFormula>().unwrap();
assert_eq!(water.molecular_mass().unwrap().round(), 18.0);
assert_eq!(methane.molecular_mass().unwrap().round(), 16.0);

Trait Implementations

impl Clone for MolecularFormula

fn clone(&self) -> MolecularFormula

Returns a duplicate 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() -> Self

Returns the “default value” for a type.

impl Display for MolecularFormula

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

Formats the value using the given formatter.

impl FromStr for MolecularFormula

fn from_str(s: &str) -> Result<Self, Self::Err>

Parses a molecular formula from a string.

Panics

This function does not panic. But it will ignore everything that is neither a number nor a letter

Examples

use molecules::molecular_formula::MolecularFormula;
let water = "H2O".parse::<MolecularFormula>().unwrap();
let methane = "CH4".parse::<MolecularFormula>().unwrap();
assert_eq!(water.monoisotopic_mass(), 18.01056468403);
assert_eq!(methane.monoisotopic_mass(), 16.03130012892);

type Err = ParseFormulaError

The associated error which can be returned from parsing.

impl PartialEq for MolecularFormula

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

Tests for self and other values to be equal, and is used by ==.

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

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

impl StructuralPartialEq for MolecularFormula