Fix some calculation issues

src/properties/thermo_db.rs

@@ -99,7 +99,7 @@ fn parse_species<'a>(
     }
 
     Ok(SpeciesThermoData::new(
-        name,
+        &name,
         elements,
         phase,
         polynomials,

src/properties/thermo_fit.rs

@@ -23,7 +23,7 @@ pub struct SpeciesElement {
 
 impl SpeciesThermoData {
     pub fn new(
-        name: String,
+        name: &str,
         elements: Vec<SpeciesElement>,
         phase: Phase,
         polynomials: Vec<ThermoPolynomial>,
@@ -31,7 +31,7 @@ impl SpeciesThermoData {
         h_formation: f64,
     ) -> Self {
         Self {
-            name,
+            name: name.to_string(),
             elements,
             phase,
             polynomials,
@@ -77,7 +77,7 @@ impl ThermoPolynomial {
     pub fn h_over_rt(&self, temp: f64) -> f64 {
         let inv_temp = 1.0 / temp;
         -self.a[0] * inv_temp * inv_temp
-            + self.a[1] * inv_temp * inv_temp.ln()
+            + self.a[1] * inv_temp * temp.ln()
             + self.a[2]
             + self.a[3] * temp / 2.0
             + self.a[4] * temp * temp / 3.0
@@ -89,7 +89,7 @@ impl ThermoPolynomial {
     /// NOTE: This is normalized and unitless
     pub fn s_over_r(&self, temp: f64) -> f64 {
         let inv_temp = 1.0 / temp;
-        -self.a[0] * inv_temp * inv_temp - self.a[1] * inv_temp
+        -self.a[0] * inv_temp * inv_temp / 2.0 - self.a[1] * inv_temp
             + self.a[2] * temp.ln()
             + self.a[3] * temp
             + self.a[4] * temp * temp / 2.0
@@ -103,14 +103,12 @@ impl ThermoPolynomial {
 mod test {
     use super::ThermoPolynomial;
     use crate::{
-        assert_delta, assert_vec_delta,
+        assert_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 = ThermoPolynomial {
             a: vec![1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0],
             temp_range: (0.0, 0.0),
@@ -118,7 +116,6 @@ mod test {
         .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 = ThermoPolynomial {
             a: vec![4.0, 2.0, 1.0, 2.0, 1.0, 1.0, 1.0],
             temp_range: (0.0, 0.0),
@@ -129,46 +126,36 @@ mod test {
 
     #[test]
     fn test_h_over_rt() {
-        // 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 = 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);
+        .h_over_rt(2.0);
+        assert_delta!(result, 63.44314718055995, 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 = 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);
+        .h_over_rt(100.0);
+        assert_delta!(result, 203.0196, 1e-4);
     }
 
     #[test]
     fn test_s_over_r() {
-        // 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 = ThermoPolynomial {
-            a: vec![1.0, 2.0, 3.0, 4.0, 6.0, 12.0, 8.0, 0.0, 5.0],
+            a: vec![2.0, 3.0, 4.0, 1.0, 5.0, 2.0, 8.0, 1.0, 12.0],
             temp_range: (0.0, 0.0),
         }
-        .s_over_r(1.0);
-        assert_delta!(result, 15.0, 1e-10);
+        .s_over_r(100.0);
+        assert_delta!(result, 200691797.0572474, 1e-7);
 
-        // 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 = 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);
+        assert_delta!(result, 9.5, 1e-10);
     }
 
     #[test]

src/properties/transport_fit.rs

@@ -1,7 +1,7 @@
 pub struct SpeciesTransportData {
     pub name: String,
-    viscosities: Vec<TransportFit>,
-    conductivities: Vec<TransportFit>,
+    pub(crate) viscosities: Vec<TransportFit>,
+    pub(crate) conductivities: Vec<TransportFit>,
 }
 
 impl SpeciesTransportData {