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Prevent polynomial_at from panicking

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This commit is contained in:
Alex Selimov 2026-03-29 22:31:09 -04:00
parent 6f4bc45927
commit 063ec15795
2 changed files with 78 additions and 28 deletions
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76
src/properties/thermo_db.rs
View file

@ -295,9 +295,17 @@ mod test {
-1.742171366e+01,
];
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);
assert_vec_delta!(species.polynomial_at(650.0).unwrap().a, real_coeff_1, 1e-9);
assert_delta!(
species.polynomial_at(650.0).unwrap().temp_range.0,
300.000,
1e-3
);
assert_delta!(
species.polynomial_at(650.0).unwrap().temp_range.1,
1000.000,
1e-3
);
let real_coeff_2 = [
-3.523782900e+05,
@ -311,9 +319,17 @@ mod test {
-2.695610360e+00,
];
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);
assert_vec_delta!(species.polynomial_at(3500.0).unwrap().a, real_coeff_2, 1e-9);
assert_delta!(
species.polynomial_at(3500.0).unwrap().temp_range.0,
1000.000,
1e-3
);
assert_delta!(
species.polynomial_at(3500.0).unwrap().temp_range.1,
6000.000,
1e-3
);
}
#[test]
@ -366,7 +382,7 @@ END REACTANTS
assert_eq!(alcl3.num_polynomials(), 2);
assert_vec_delta!(
alcl3.polynomial_at(650.0).a,
alcl3.polynomial_at(650.0).unwrap().a,
[
7.750600970e+04,
-1.440779717e+03,
@ -380,11 +396,19 @@ END REACTANTS
],
1e-9
);
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_delta!(
alcl3.polynomial_at(650.0).unwrap().temp_range.0,
300.0,
1e-3
);
assert_delta!(
alcl3.polynomial_at(650.0).unwrap().temp_range.1,
1000.0,
1e-3
);
assert_vec_delta!(
alcl3.polynomial_at(3500.0).a,
alcl3.polynomial_at(3500.0).unwrap().a,
[
-1.378630916e+05,
-5.579207290e+01,
@ -398,8 +422,16 @@ END REACTANTS
],
1e-9
);
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);
assert_delta!(
alcl3.polynomial_at(3500.0).unwrap().temp_range.0,
1000.0,
1e-3
);
assert_delta!(
alcl3.polynomial_at(3500.0).unwrap().temp_range.1,
6000.0,
1e-3
);
// --- Air (reactant 0) ---
let air = &thermo_db.reactants[0];
@ -419,7 +451,7 @@ END REACTANTS
assert_eq!(air.num_polynomials(), 2);
assert_vec_delta!(
air.polynomial_at(650.0).a,
air.polynomial_at(650.0).unwrap().a,
[
1.009950160e+04,
-1.968275610e+02,
@ -433,11 +465,11 @@ END REACTANTS
],
1e-9
);
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_delta!(air.polynomial_at(650.0).unwrap().temp_range.0, 300.0, 1e-3);
assert_delta!(air.polynomial_at(650.0).unwrap().temp_range.1, 1000.0, 1e-3);
assert_vec_delta!(
air.polynomial_at(3500.0).a,
air.polynomial_at(3500.0).unwrap().a,
[
2.415214430e+05,
-1.257874600e+03,
@ -451,8 +483,16 @@ END REACTANTS
],
1e-9
);
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);
assert_delta!(
air.polynomial_at(3500.0).unwrap().temp_range.0,
1000.0,
1e-3
);
assert_delta!(
air.polynomial_at(3500.0).unwrap().temp_range.1,
6000.0,
1e-3
);
// --- n-Butanol (reactant 1) ---
let butanol = &thermo_db.reactants[1];

30
src/properties/thermo_fit.rs
View file

@ -44,18 +44,22 @@ impl SpeciesThermoData {
self.polynomials.len()
}
pub fn polynomial_at(&self, temp: f64) -> &ThermoPolynomial {
pub fn polynomial_at(&self, temp: f64) -> Option<&ThermoPolynomial> {
//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.
if self.polynomials.is_empty() {
return None;
}
let i_polynomial = self
.polynomials
.iter()
.rposition(|polynomial| temp > polynomial.temp_range.0)
.unwrap_or(0);
&self.polynomials[i_polynomial]
Some(&self.polynomials[i_polynomial])
}
}
@ -113,8 +117,8 @@ mod test {
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);
.cp_over_r(100.0);
assert_delta!(result, 706050403.0201, 1e-4);
let result = ThermoPolynomial {
a: vec![4.0, 2.0, 1.0, 2.0, 1.0, 1.0, 1.0],
@ -180,22 +184,28 @@ mod test {
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.polynomial_at(0.5).unwrap(),
&data.polynomials[0]
));
assert!(std::ptr::eq(
data.polynomial_at(100.0 + 1e-12),
data.polynomial_at(50.0).unwrap(),
&data.polynomials[0]
));
assert!(std::ptr::eq(
data.polynomial_at(100.0).unwrap(),
&data.polynomials[0]
));
assert!(std::ptr::eq(
data.polynomial_at(100.0 + 1e-12).unwrap(),
&data.polynomials[1]
));
assert!(std::ptr::eq(
data.polynomial_at(150.0 + 1e-12),
data.polynomial_at(150.0 + 1e-12).unwrap(),
&data.polynomials[1]
));
assert!(std::ptr::eq(
data.polynomial_at(500.0 + 1e-12),
data.polynomial_at(500.0 + 1e-12).unwrap(),
&data.polynomials[1]
));
}