Struct FunctionalGroup 

pub struct FunctionalGroup {
    pub id: u8,
    pub subgroup: String,
    pub main_id: u8,
    pub nu: f64,
    pub r: f64,
    pub q: f64,
}

Functional group as building block of a substance

Functional groups build substances and hold empirical data. Substance-related data is derived from aggregating functional groups as described be UNIFAC model.

Fields

id: u8

ID of the functional group (see FuncitonalGroup::from)

subgroup: String

The string representation of the group

main_id: u8

The ID of the main group (e.g. CH3, CH2, CH have the same group)

nu: f64

Number of these functional groups in the containing substance

r: f64

Model parameter

q: f64

Model parameter

Implementations

impl FunctionalGroup

pub fn from(id: u8, amount: f64) -> Result<FunctionalGroup, &'static str>

Create a functional group

This is the intended method to setup a substance by adding funcional groups.

Arguments

• id - ID identifying the functional group. The IDs can be obtained from DDBST.
• amount - Number of this functional group in the containing substance

Example

use unifac::*;
let ch3 = FunctionalGroup::from(1, 2.0).unwrap();

Trait Implementations

impl Clone for FunctionalGroup

fn clone(&self) -> FunctionalGroup

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for FunctionalGroup

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for FunctionalGroup

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for FunctionalGroup

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

where __S: Serializer,

Serialize this value into the given Serde serializer.