Function unifac::calc

pub fn calc(
    substances: Vec<Substance>, 
    temperature: f64
) -> Result<Vec<Substance>, &'static str>

Calculates activity coeficients for the given mixture

Returns Vec<Substance> with each substance having the activity coefficient set as gamma.

Arguments

• substances - All substances in the mixture
• temperature - Mixture’s temperature (in Kelvin)

Example

use unifac::*;
let diethyl_ether = Substance::from(
    0.9,
    vec![
        FunctionalGroup::from(1, 2.0).unwrap(),  // CH3
        FunctionalGroup::from(2, 1.0).unwrap(),  // CH2
        FunctionalGroup::from(25, 1.0).unwrap(), // CH2O
    ],
);
let benzene = Substance::from(
    0.1,
    vec![
        FunctionalGroup::from(9, 6.0).unwrap(), // CH3
    ],
);