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Fixes to code issues and final test suite for thermo databases

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This commit is contained in:
Alex Selimov 2026-03-28 19:25:54 -04:00
parent a5e88859af
commit d5ed4c7599
1 changed files with 131 additions and 5 deletions
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136
src/properties/thermo_db.rs
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@ -43,9 +43,9 @@ impl ThermoDB {
} else if line.contains("END REACTANTS") {
break;
} else if parse_products {
products.push(parse_species(&mut lines)?);
products.push(parse_species(line, &mut lines)?);
} else {
reactants.push(parse_species(&mut lines)?);
reactants.push(parse_species(line, &mut lines)?);
}
}
@ -57,13 +57,13 @@ impl ThermoDB {
}
fn parse_species<'a>(
line: &str,
lines: &mut impl Iterator<Item = &'a str>,
) -> Result<SpeciesPolynomial, PropertiesError> {
// Parsing a fortran generated file which means we used fixed column width parsing. Define the
// fixed column widths used
const SPECIES_LINE_2_WIDTHS: &[usize] = &[3, 7, 2, 6, 2, 6, 2, 6, 2, 6, 2, 6, 2, 13, 15];
let line = lines.next().ok_or(PropertiesError::InvalidFile)?;
let name = line
.get(0..16)
.ok_or(PropertiesError::InvalidLine("name".to_string()))?
@ -107,6 +107,11 @@ fn parse_species<'a>(
let polynomials = parse_polynomials_block(lines, intervals)?;
// 0-interval species still have one reference state line (298.15 K data) that must be consumed
if intervals == 0 {
lines.next().ok_or(PropertiesError::InvalidFile)?;
}
Ok(SpeciesPolynomial {
name,
polynomials,
@ -279,7 +284,8 @@ mod test {
-5.521028330D-11 3.176725950D-15 -2.265004078D+04-2.695610360D+00"#;
let mut lines = species.lines();
let species = parse_species(&mut lines).unwrap();
let line = lines.next().unwrap();
let species = parse_species(line, &mut lines).unwrap();
assert_eq!(species.name, "ALBr2");
assert_eq!(species.elements.len(), 2);
@ -355,6 +361,126 @@ n-Butanol ANL's Active Thermochemical Tables (ATcT). React.
298.150 0.0000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000
END REACTANTS
"#;
let thermo_db = ThermoDB::parse(thermo_file_contents);
let thermo_db = ThermoDB::parse(thermo_file_contents).unwrap();
assert_eq!(thermo_db.products.len(), 1);
assert_eq!(thermo_db.reactants.len(), 2);
// --- ALCL3 (product) ---
let alcl3 = &thermo_db.products[0];
assert_eq!(alcl3.name, "ALCL3");
assert_eq!(alcl3.elements.len(), 2);
assert_eq!(alcl3.elements[0].element, "AL");
assert_delta!(alcl3.elements[0].count, 1.0, 1e-9);
assert_eq!(alcl3.elements[1].element, "CL");
assert_delta!(alcl3.elements[1].count, 3.0, 1e-9);
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_vec_delta!(
alcl3.polynomials[0].a,
[
7.750600970e+04,
-1.440779717e+03,
1.401744141e+01,
-6.381631240e-03,
5.871674720e-06,
-2.908872278e-09,
5.994050890e-13,
-6.579343180e+04,
-4.494017799e+01,
],
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_vec_delta!(
alcl3.polynomials[1].a,
[
-1.378630916e+05,
-5.579207290e+01,
1.004190387e+01,
-1.682165339e-05,
3.724664660e-09,
-4.275526780e-13,
1.982341329e-17,
-7.343407470e+04,
-2.045130429e+01,
],
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);
// --- Air (reactant 0) ---
let air = &thermo_db.reactants[0];
assert_eq!(air.name, "Air");
assert_eq!(air.elements.len(), 4);
assert_eq!(air.elements[0].element, "N");
assert_delta!(air.elements[0].count, 1.5617, 1e-9);
assert_eq!(air.elements[1].element, "O");
assert_delta!(air.elements[1].count, 0.41959, 1e-9);
assert_eq!(air.elements[2].element, "AR");
assert_delta!(air.elements[2].count, 0.00937, 1e-9);
assert_eq!(air.elements[3].element, "C");
assert_delta!(air.elements[3].count, 0.00032, 1e-9);
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_vec_delta!(
air.polynomials[0].a,
[
1.009950160e+04,
-1.968275610e+02,
5.009155110e+00,
-5.761013730e-03,
1.066859930e-05,
-7.940297970e-09,
2.185231910e-12,
-1.767967310e+02,
-3.921504225e+00,
],
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_vec_delta!(
air.polynomials[1].a,
[
2.415214430e+05,
-1.257874600e+03,
5.144558670e+00,
-2.138541790e-04,
7.065227840e-08,
-1.071483490e-11,
6.577800150e-16,
6.462263190e+03,
-8.147411905e+00,
],
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);
// --- n-Butanol (reactant 1) ---
let butanol = &thermo_db.reactants[1];
assert_eq!(butanol.name, "n-Butanol");
assert_eq!(butanol.elements.len(), 3);
assert_eq!(butanol.elements[0].element, "C");
assert_delta!(butanol.elements[0].count, 4.0, 1e-9);
assert_eq!(butanol.elements[1].element, "H");
assert_delta!(butanol.elements[1].count, 10.0, 1e-9);
assert_eq!(butanol.elements[2].element, "O");
assert_delta!(butanol.elements[2].count, 1.0, 1e-9);
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);
}
}