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Make field private and refactor

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This commit is contained in:
Alex Selimov 2026-03-29 20:50:39 -04:00
parent aa4e870775
commit cdb74a4463
4 changed files with 64 additions and 30 deletions
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48
src/properties/thermo_db.rs
View file

@ -98,14 +98,14 @@ fn parse_species<'a>(
lines.next().ok_or(PropertiesError::InvalidFile)?;
}
Ok(SpeciesThermoData {
Ok(SpeciesThermoData::new(
name,
polynomials,
elements,
phase,
polynomials,
molecular_weight,
h_formation,
})
))
}
fn parse_polynomials_block<'a>(
@ -295,9 +295,9 @@ mod test {
-1.742171366e+01,
];
assert_vec_delta!(species.polynomials[0].a, real_coeff_1, 1e-9);
assert_delta!(species.polynomials[0].temp_range.0, 300.000, 1e-3);
assert_delta!(species.polynomials[0].temp_range.1, 1000.000, 1e-3);
assert_vec_delta!(species.polynomial_at(650.0).a, real_coeff_1, 1e-9);
assert_delta!(species.polynomial_at(650.0).temp_range.0, 300.000, 1e-3);
assert_delta!(species.polynomial_at(650.0).temp_range.1, 1000.000, 1e-3);
let real_coeff_2 = [
-3.523782900e+05,
@ -311,9 +311,9 @@ mod test {
-2.695610360e+00,
];
assert_vec_delta!(species.polynomials[1].a, real_coeff_2, 1e-9);
assert_delta!(species.polynomials[1].temp_range.0, 1000.000, 1e-3);
assert_delta!(species.polynomials[1].temp_range.1, 6000.000, 1e-3);
assert_vec_delta!(species.polynomial_at(3500.0).a, real_coeff_2, 1e-9);
assert_delta!(species.polynomial_at(3500.0).temp_range.0, 1000.000, 1e-3);
assert_delta!(species.polynomial_at(3500.0).temp_range.1, 6000.000, 1e-3);
}
#[test]
@ -363,10 +363,10 @@ END REACTANTS
assert!(matches!(alcl3.phase, Phase::Gas));
assert_delta!(alcl3.molecular_weight, 133.3405380, 1e-7);
assert_delta!(alcl3.h_formation, -584678.863, 1e-3);
assert_eq!(alcl3.polynomials.len(), 2);
assert_eq!(alcl3.num_polynomials(), 2);
assert_vec_delta!(
alcl3.polynomials[0].a,
alcl3.polynomial_at(650.0).a,
[
7.750600970e+04,
-1.440779717e+03,
@ -380,11 +380,11 @@ END REACTANTS
],
1e-9
);
assert_delta!(alcl3.polynomials[0].temp_range.0, 300.0, 1e-3);
assert_delta!(alcl3.polynomials[0].temp_range.1, 1000.0, 1e-3);
assert_delta!(alcl3.polynomial_at(650.0).temp_range.0, 300.0, 1e-3);
assert_delta!(alcl3.polynomial_at(650.0).temp_range.1, 1000.0, 1e-3);
assert_vec_delta!(
alcl3.polynomials[1].a,
alcl3.polynomial_at(3500.0).a,
[
-1.378630916e+05,
-5.579207290e+01,
@ -398,8 +398,8 @@ END REACTANTS
],
1e-9
);
assert_delta!(alcl3.polynomials[1].temp_range.0, 1000.0, 1e-3);
assert_delta!(alcl3.polynomials[1].temp_range.1, 6000.0, 1e-3);
assert_delta!(alcl3.polynomial_at(3500.0).temp_range.0, 1000.0, 1e-3);
assert_delta!(alcl3.polynomial_at(3500.0).temp_range.1, 6000.0, 1e-3);
// --- Air (reactant 0) ---
let air = &thermo_db.reactants[0];
@ -416,10 +416,10 @@ END REACTANTS
assert!(matches!(air.phase, Phase::Gas));
assert_delta!(air.molecular_weight, 28.9651159, 1e-7);
assert_delta!(air.h_formation, -125.530, 1e-3);
assert_eq!(air.polynomials.len(), 2);
assert_eq!(air.num_polynomials(), 2);
assert_vec_delta!(
air.polynomials[0].a,
air.polynomial_at(650.0).a,
[
1.009950160e+04,
-1.968275610e+02,
@ -433,11 +433,11 @@ END REACTANTS
],
1e-9
);
assert_delta!(air.polynomials[0].temp_range.0, 300.0, 1e-3);
assert_delta!(air.polynomials[0].temp_range.1, 1000.0, 1e-3);
assert_delta!(air.polynomial_at(650.0).temp_range.0, 300.0, 1e-3);
assert_delta!(air.polynomial_at(650.0).temp_range.1, 1000.0, 1e-3);
assert_vec_delta!(
air.polynomials[1].a,
air.polynomial_at(3500.0).a,
[
2.415214430e+05,
-1.257874600e+03,
@ -451,8 +451,8 @@ END REACTANTS
],
1e-9
);
assert_delta!(air.polynomials[1].temp_range.0, 1000.0, 1e-3);
assert_delta!(air.polynomials[1].temp_range.1, 6000.0, 1e-3);
assert_delta!(air.polynomial_at(3500.0).temp_range.0, 1000.0, 1e-3);
assert_delta!(air.polynomial_at(3500.0).temp_range.1, 6000.0, 1e-3);
// --- n-Butanol (reactant 1) ---
let butanol = &thermo_db.reactants[1];
@ -467,6 +467,6 @@ END REACTANTS
assert!(matches!(butanol.phase, Phase::Condensed));
assert_delta!(butanol.molecular_weight, 74.1216000, 1e-7);
assert_delta!(butanol.h_formation, -278510.000, 1e-3);
assert_eq!(butanol.polynomials.len(), 0);
assert_eq!(butanol.num_polynomials(), 0);
}
}

24
src/properties/thermo_fit.rs
View file

@ -7,7 +7,7 @@ pub struct SpeciesThermoData {
pub name: String,
pub elements: Vec<SpeciesElement>,
pub phase: Phase,
pub polynomials: Vec<ThermoPolynomial>,
polynomials: Vec<ThermoPolynomial>,
pub molecular_weight: f64,
pub h_formation: f64,
}
@ -22,6 +22,28 @@ pub struct SpeciesElement {
}
impl SpeciesThermoData {
pub fn new(
name: String,
elements: Vec<SpeciesElement>,
phase: Phase,
polynomials: Vec<ThermoPolynomial>,
molecular_weight: f64,
h_formation: f64,
) -> Self {
Self {
name,
elements,
phase,
polynomials,
molecular_weight,
h_formation,
}
}
pub fn num_polynomials(&self) -> usize {
self.polynomials.len()
}
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

6
src/properties/transport_db.rs
View file

@ -50,11 +50,11 @@ fn parse_species_transport_block<'a>(
(ViscosityOrConductivity::Conductivity, fit) => conductivities.push(fit),
}
}
Ok(SpeciesTransportData {
name,
Ok(SpeciesTransportData::new(
&name,
viscosities,
conductivities,
})
))
}
fn parse_species_header_line(line: &str) -> Result<(String, usize, usize), PropertiesError> {

16
src/properties/transport_fit.rs
View file

@ -1,10 +1,22 @@
pub struct SpeciesTransportData {
pub name: String,
pub viscosities: Vec<TransportFit>,
pub conductivities: Vec<TransportFit>,
viscosities: Vec<TransportFit>,
conductivities: Vec<TransportFit>,
}
impl SpeciesTransportData {
pub fn new(
name: &str,
viscosities: Vec<TransportFit>,
conductivities: Vec<TransportFit>,
) -> Self {
SpeciesTransportData {
name: name.to_string(),
viscosities,
conductivities,
}
}
pub fn viscosity_at(&self, temp: f64) -> f64 {
let i_viscosity = self
.viscosities