chemical_elements 0.7.0

A library for representing chemical compositions and generating isotopic patterns
Documentation 
1
2
3
4
5
6
7
8
9
10
11

pub const PROTON: f64 = 1.007276;

pub fn mass_charge_ratio(neutral_mass: f64, z: i32, charge_carrier: f64) -> f64 {
    let zf: f64 = z as f64;
    (neutral_mass + (zf * charge_carrier)) / zf.abs()
}

pub fn neutral_mass(mz: f64, z: i32, charge_carrier: f64) -> f64 {
    let zf: f64 = z as f64;
    (mz * zf.abs()) - (zf * charge_carrier)
}