Prevent polynomial_at from panicking

src/properties/thermo_db.rs

@@ -295,9 +295,17 @@ mod test {
             -1.742171366e+01,
         ];
 
-        assert_vec_delta!(species.polynomial_at(650.0).a, real_coeff_1, 1e-9);
+        assert_vec_delta!(species.polynomial_at(650.0).unwrap().a, real_coeff_1, 1e-9);
-        assert_delta!(species.polynomial_at(650.0).temp_range.0, 300.000, 1e-3);
+        assert_delta!(
-        assert_delta!(species.polynomial_at(650.0).temp_range.1, 1000.000, 1e-3);
+            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_vec_delta!(species.polynomial_at(3500.0).unwrap().a, real_coeff_2, 1e-9);
-        assert_delta!(species.polynomial_at(3500.0).temp_range.0, 1000.000, 1e-3);
+        assert_delta!(
-        assert_delta!(species.polynomial_at(3500.0).temp_range.1, 6000.000, 1e-3);
+            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!(
-        assert_delta!(alcl3.polynomial_at(650.0).temp_range.1, 1000.0, 1e-3);
+            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!(
-        assert_delta!(alcl3.polynomial_at(3500.0).temp_range.1, 6000.0, 1e-3);
+            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).unwrap().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.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!(
-        assert_delta!(air.polynomial_at(3500.0).temp_range.1, 6000.0, 1e-3);
+            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];

src/properties/thermo_fit.rs

@@ -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);
+        .cp_over_r(100.0);
-        assert_delta!(result, 28.0, 1e-10);
+        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]
         ));
     }