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Add wrapper calculations to select correct polynomial

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This commit is contained in:
Alex Selimov 2026-03-29 18:03:33 -04:00
parent 8e467417b2
commit 13e7f7be16
1 changed files with 52 additions and 5 deletions
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57
src/properties/thermo_fit.rs
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@ -21,10 +21,54 @@ pub struct SpeciesElement {
pub count: f64,
}
impl SpeciesThermoData {
pub fn cp_over_r(&self, temp: f64) -> f64 {
//TODO: Not the most efficient. Can refactor to pre-compute tables
//and do 1-d linear interpolation if needed
//
//TODO: I Think condensed species need to be treated differently. Verify how that works in
//the paper.
let i_polynomial = self
.polynomials
.iter()
.rposition(|polynomial| temp > polynomial.temp_range.0)
.unwrap_or(0);
self.polynomials[i_polynomial].cp_over_r(temp)
}
pub fn h_over_rt(&self, temp: f64) -> f64 {
//TODO: Not the most efficient. Can refactor to pre-compute tables
//and do 1-d linear interpolation if needed
//
//TODO: I Think condensed species need to be treated differently. Verify how that works in
//the paper.
let i_polynomial = self
.polynomials
.iter()
.rposition(|polynomial| temp > polynomial.temp_range.0)
.unwrap_or(0);
self.polynomials[i_polynomial].h_over_rt(temp)
}
pub fn s_over_r(&self, temp: f64) -> f64 {
//TODO: Not the most efficient. Can refactor to pre-compute tables
//and do 1-d linear interpolation if needed
//
//TODO: I Think condensed species need to be treated differently. Verify how that works in
//the paper.
let i_polynomial = self
.polynomials
.iter()
.rposition(|polynomial| temp > polynomial.temp_range.0)
.unwrap_or(0);
self.polynomials[i_polynomial].s_over_r(temp)
}
}
impl ThermoPolynomial {
/// Calculate using eq 4.9 from reference paper
/// NOTE: This is normalized and unitless
pub fn cp_over_r(self, temp: f64) -> f64 {
pub fn cp_over_r(&self, temp: f64) -> f64 {
let inv_temp = 1.0 / temp;
self.a[0] * inv_temp * inv_temp
+ self.a[1] * inv_temp
@ -36,7 +80,7 @@ impl ThermoPolynomial {
}
/// Calculate using eq 4.10 from reference paper
/// NOTE: This is normalized and unitless
pub fn h_over_rt(self, temp: f64) -> f64 {
pub fn h_over_rt(&self, temp: f64) -> f64 {
let inv_temp = 1.0 / temp;
-self.a[0] * inv_temp * inv_temp
+ self.a[1] * inv_temp * inv_temp.ln()
@ -49,7 +93,7 @@ impl ThermoPolynomial {
}
/// Calculate using eq 4.11 from reference paper
/// NOTE: This is normalized and unitless
pub fn s_over_r(self, temp: f64) -> f64 {
pub fn s_over_r(&self, temp: f64) -> f64 {
let inv_temp = 1.0 / temp;
-self.a[0] * inv_temp * inv_temp - self.a[1] * inv_temp
+ self.a[2] * temp.ln()
@ -63,11 +107,14 @@ impl ThermoPolynomial {
#[cfg(test)]
mod test {
use crate::assert_delta;
use super::ThermoPolynomial;
use crate::assert_delta;
fn poly(a: Vec<f64>) -> ThermoPolynomial {
ThermoPolynomial { a, temp_range: (0.0, 0.0) }
ThermoPolynomial {
a,
temp_range: (0.0, 0.0),
}
}
#[test]