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Reorganize the bad forwarder pattern and add tests

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Alex Selimov 2026-03-29 18:19:07 -04:00
parent 13e7f7be16
commit 6d9175aa48
1 changed files with 78 additions and 44 deletions
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122
src/properties/thermo_fit.rs
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@ -22,7 +22,7 @@ pub struct SpeciesElement {
}
impl SpeciesThermoData {
pub fn cp_over_r(&self, temp: f64) -> f64 {
pub fn polynomial_at(&self, temp: f64) -> &ThermoPolynomial {
//TODO: Not the most efficient. Can refactor to pre-compute tables
//and do 1-d linear interpolation if needed
//
@ -33,35 +33,7 @@ impl SpeciesThermoData {
.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)
&self.polynomials[i_polynomial]
}
}
@ -108,24 +80,28 @@ impl ThermoPolynomial {
#[cfg(test)]
mod test {
use super::ThermoPolynomial;
use crate::assert_delta;
fn poly(a: Vec<f64>) -> ThermoPolynomial {
ThermoPolynomial {
a,
temp_range: (0.0, 0.0),
}
}
use crate::{
assert_delta, assert_vec_delta,
properties::thermo_fit::{Phase, SpeciesThermoData},
};
#[test]
fn test_cp_over_r() {
// At T=1: a[0]/T^2 + a[1]/T + a[2] + a[3]*T + a[4]*T^2 + a[5]*T^3 + a[6]*T^4
// = 1 + 2 + 3 + 4 + 5 + 6 + 7 = 28
let result = poly(vec![1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0]).cp_over_r(1.0);
let result = ThermoPolynomial {
a: vec![1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0],
temp_range: (0.0, 0.0),
}
.cp_over_r(1.0);
assert_delta!(result, 28.0, 1e-10);
// At T=2: 4/4 + 2/2 + 1 + 2*2 + 1*4 + 1*8 + 1*16 = 35
let result = poly(vec![4.0, 2.0, 1.0, 2.0, 1.0, 1.0, 1.0]).cp_over_r(2.0);
let result = ThermoPolynomial {
a: vec![4.0, 2.0, 1.0, 2.0, 1.0, 1.0, 1.0],
temp_range: (0.0, 0.0),
}
.cp_over_r(2.0);
assert_delta!(result, 35.0, 1e-10);
}
@ -134,12 +110,20 @@ mod test {
// At T=1: ln(1/T)=0, so the a[1] term vanishes
// -a[0] + 0 + a[2] + a[3]/2 + a[4]/3 + a[5]/4 + a[6]/5 + a[7]
// = -1 + 0 + 3 + 12/2 + 9/3 + 8/4 + 5/5 + 8 = -1+3+6+3+2+1+8 = 22
let result = poly(vec![1.0, 2.0, 3.0, 12.0, 9.0, 8.0, 5.0, 8.0]).h_over_rt(1.0);
let result = ThermoPolynomial {
a: vec![1.0, 2.0, 3.0, 12.0, 9.0, 8.0, 5.0, 8.0],
temp_range: (0.0, 0.0),
}
.h_over_rt(1.0);
assert_delta!(result, 22.0, 1e-10);
// At T=2: a[1]=0 so log term vanishes; a[4..6]=0 to avoid fractions
// -4/4 + 0 + 3 + 4*2/2 + 0 + 0 + 0 + 2/2 = -1+3+4+1 = 7
let result = poly(vec![4.0, 0.0, 3.0, 4.0, 0.0, 0.0, 0.0, 2.0]).h_over_rt(2.0);
let result = ThermoPolynomial {
a: vec![4.0, 0.0, 3.0, 4.0, 0.0, 0.0, 0.0, 2.0],
temp_range: (0.0, 0.0),
}
.h_over_rt(2.0);
assert_delta!(result, 7.0, 1e-10);
}
@ -148,12 +132,62 @@ mod test {
// At T=1: ln(T)=0, so a[2] term vanishes
// -a[0] - a[1] + 0 + a[3] + a[4]/2 + a[5]/3 + a[6]/4 + a[8]
// = -1-2+0+4+6/2+12/3+8/4+5 = -1-2+4+3+4+2+5 = 15
let result = poly(vec![1.0, 2.0, 3.0, 4.0, 6.0, 12.0, 8.0, 0.0, 5.0]).s_over_r(1.0);
let result = ThermoPolynomial {
a: vec![1.0, 2.0, 3.0, 4.0, 6.0, 12.0, 8.0, 0.0, 5.0],
temp_range: (0.0, 0.0),
}
.s_over_r(1.0);
assert_delta!(result, 15.0, 1e-10);
// At T=2: a[2]=0 so log term vanishes; a[5..6]=0 to avoid fractions
// -4/4 - 2/2 + 0 + 2*2 + 2*4/2 + 0 + 0 + 3 = -1-1+4+4+3 = 9
let result = poly(vec![4.0, 2.0, 0.0, 2.0, 2.0, 0.0, 0.0, 0.0, 3.0]).s_over_r(2.0);
let result = ThermoPolynomial {
a: vec![4.0, 2.0, 0.0, 2.0, 2.0, 0.0, 0.0, 0.0, 3.0],
temp_range: (0.0, 0.0),
}
.s_over_r(2.0);
assert_delta!(result, 9.0, 1e-10);
}
#[test]
fn test_polynomial_at() {
let polynomials = vec![
ThermoPolynomial {
a: vec![1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0],
temp_range: (1.0, 100.0),
},
ThermoPolynomial {
a: vec![4.0, 2.0, 1.0, 2.0, 1.0, 1.0, 1.0],
temp_range: (100.0, 300.0),
},
];
let data = SpeciesThermoData {
name: "".to_string(),
elements: vec![],
phase: Phase::Gas,
polynomials,
molecular_weight: 1.0,
h_formation: 1.0,
};
assert!(std::ptr::eq(data.polynomial_at(0.5), &data.polynomials[0]));
assert!(std::ptr::eq(data.polynomial_at(50.0), &data.polynomials[0]));
assert!(std::ptr::eq(
data.polynomial_at(100.0),
&data.polynomials[0]
));
assert!(std::ptr::eq(
data.polynomial_at(100.0 + 1e-12),
&data.polynomials[1]
));
assert!(std::ptr::eq(
data.polynomial_at(150.0 + 1e-12),
&data.polynomials[1]
));
assert!(std::ptr::eq(
data.polynomial_at(500.0 + 1e-12),
&data.polynomials[1]
));
}
}