model.rs

#![allow(non_snake_case,non_upper_case_globals)]
use serde::{Serialize, Deserialize};
pub use {std::boxed::Box, linear_map::LinearMap as Map, strum_macros::EnumString};

#[derive(Serialize, Deserialize, Debug, PartialEq, Eq, PartialOrd, Ord, EnumString, Clone, Copy)] pub enum Element { H, He, C, N, O, F, Cl, Ar }
pub const kB : f64 = 1.380649e-23; // J / K
pub const NA : f64 = 6.02214076e23;
pub const R : f64 = kB*NA;

#[derive(Serialize, Deserialize, Debug, Clone)] pub struct NASA7 {
	pub temperature_ranges: Box<[f64]>,
	pub pieces: Box<[[f64; 7]]>,
}

#[derive(Serialize, Deserialize, Debug, Clone, Copy)] pub enum Geometry {
	Atom,
	Linear {#[serde(default,rename="polarizability_A3")] polarizability_Å3: f64, #[serde(default)] rotational_relaxation: f64},
	Nonlinear {#[serde(default,rename="polarizability_A3")] polarizability_Å3: f64, #[serde(default)] rotational_relaxation: f64, #[serde(default)] permanent_dipole_moment_Debye: f64},
}
#[derive(Serialize, Deserialize, Debug, Clone)] pub struct Transport {
	pub well_depth_K: f64,
	#[serde(rename="diameter_A")] pub diameter_Å: f64,
	pub geometry: Geometry,
}
#[derive(Serialize, Deserialize, Debug, Clone)] pub struct Specie {
	pub composition: Map<Element, u8>,
	pub thermodynamic: NASA7,
	pub transport: Transport
}

#[derive(Serialize, Deserialize, Debug, Clone, Copy)] pub struct RateConstant {
	#[serde(rename="A")] pub preexponential_factor: f64, // m^3/mol/s
	#[serde(rename="b")] pub temperature_exponent: f64,
	#[serde(rename="Ea")] pub activation_temperature: f64 // K
}

#[derive(Serialize, Deserialize, Debug, Clone, Copy)] pub struct Troe { pub A: f64, pub T3: f64, pub T1: f64, pub T2: f64 }
#[derive(Serialize, Deserialize, Debug, Clone, Copy)] pub struct SRI { pub A: f64, pub B: f64, pub C: f64, pub D: f64, pub E: f64 }

#[derive(Serialize, Deserialize, Debug)] pub enum ReactionModel<'t> {
	Elementary,
	Irreversible,
	ThreeBody { #[serde(borrow)] efficiencies: Map<&'t str, f64> },
	PressureModification { #[serde(borrow)] efficiencies: Map<&'t str, f64>, k0: RateConstant },
	Troe { #[serde(borrow)] efficiencies: Map<&'t str, f64>, k0: RateConstant, troe: Troe },
	SRI { #[serde(borrow)] efficiencies: Map<&'t str, f64>, k0: RateConstant, sri: SRI },
}

#[derive(Serialize, Deserialize, Debug)] pub struct Reaction<'t> {
	#[serde(borrow)] pub equation: [Map<&'t str, u8>; 2],
	pub rate_constant: RateConstant,
	pub model: ReactionModel<'t>,
}

#[derive(Serialize, Deserialize, Debug)] pub struct State<'t> {
	pub pressure: f64,
	pub volume: f64,
	pub temperature: f64,
	#[serde(borrow)] pub amount_proportions: Box<[(&'t str, f64)]>
}

#[derive(Serialize, Deserialize, Debug)] pub struct Model<'t> {
	#[serde(borrow)] pub species: Box<[(&'t str, Specie)]>,
	#[serde(borrow)] pub reactions: Box<[Reaction<'t>]>,
	#[serde(borrow)] pub state: State<'t>,
	pub time_step: f64,
}