Add test for parsing species blocks

src/properties/thermo_db.rs

@@ -4,7 +4,7 @@ use crate::properties::{
     polynomials::{Phase, Polynomial, SpeciesElement, SpeciesPolynomial},
 };
 
-fn parse_fields<'a>(line: &'a str, widths: &[usize]) -> Vec<String> {
+fn parse_fields(line: &str, widths: &[usize]) -> Vec<String> {
     let mut fields = Vec::new();
     let mut pos = 0;
 
@@ -44,12 +44,13 @@ impl ThermoDB {
 
             // Parse species block
             if species_block {
-                species.push(Self::parse_species(&mut lines)?);
+                species.push(parse_species(&mut lines)?);
             }
             //TODO Distinguish between products and reactants
         }
         todo!()
     }
+}
 
 fn parse_species<'a>(
     lines: &mut impl Iterator<Item = &'a str>,
@@ -62,6 +63,7 @@ impl ThermoDB {
     let name = line
         .get(0..16)
         .ok_or(PropertiesError::InvalidLine("name".to_string()))?
+        .trim()
         .to_string();
 
     // line 2
@@ -110,7 +112,6 @@ impl ThermoDB {
         h_formation,
     })
 }
-}
 
 fn parse_polynomials_block<'a>(
     lines: &mut impl Iterator<Item = &'a str>,
@@ -169,7 +170,10 @@ fn parse_polynomial_block<'a>(
 mod test {
     use crate::{
         assert_delta, assert_vec_delta,
-        properties::thermo_db::{parse_polynomial_block, parse_polynomials_block},
+        properties::{
+            polynomials::Phase,
+            thermo_db::{parse_polynomial_block, parse_polynomials_block, parse_species},
+        },
     };
 
     #[test]
@@ -258,4 +262,61 @@ mod test {
         assert_delta!(polynomials[2].temp_range.0, 6000.000, 1e-3);
         assert_delta!(polynomials[2].temp_range.1, 20000.000, 1e-3);
     }
+
+    #[test]
+    fn test_parse_species() {
+        let species = r#"ALBr2             Gurvich,1996a pt1 p186 pt2 p149.
+ 2 tpis96 AL  1.00BR  2.00    0.00    0.00    0.00 0  186.7895380    -140662.125
+    300.000   1000.0007 -2.0 -1.0  0.0  1.0  2.0  3.0  4.0  0.0        13397.875
+ 3.199375870D+04-7.119178970D+02 9.478258110D+00-4.875531670D-03 5.516512990D-06
+-3.340053040D-09 8.368476840D-13                -1.540591306D+04-1.742171366D+01
+   1000.000   6000.0007 -2.0 -1.0  0.0  1.0  2.0  3.0  4.0  0.0        13397.875
+-3.523782900D+05 4.671544170D+02 7.111908190D+00-5.551709200D-04 3.166301130D-07
+-5.521028330D-11 3.176725950D-15                -2.265004078D+04-2.695610360D+00"#;
+
+        let mut lines = species.lines();
+        let species = parse_species(&mut lines).unwrap();
+
+        assert_eq!(species.name, "ALBr2");
+        assert_eq!(species.elements.len(), 2);
+        assert_eq!(species.elements[0].element, "AL");
+        assert_eq!(species.elements[0].count, 1.0);
+        assert_eq!(species.elements[1].element, "BR");
+        assert_eq!(species.elements[1].count, 2.0);
+        assert!(matches!(species.phase, Phase::Gas));
+        assert_delta!(species.molecular_weight, 186.7895380, 1e-7);
+        assert_delta!(species.h_formation, -140662.125, 1e-3);
+
+        let real_coeff_1 = [
+            3.199375870e+04,
+            -7.119178970e+02,
+            9.478258110e+00,
+            -4.875531670e-03,
+            5.516512990e-06,
+            -3.340053040e-09,
+            8.368476840e-13,
+            -1.540591306e+04,
+            -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);
+
+        let real_coeff_2 = [
+            -3.523782900e+05,
+            4.671544170e+02,
+            7.111908190e+00,
+            -5.551709200e-04,
+            3.166301130e-07,
+            -5.521028330e-11,
+            3.176725950e-15,
+            -2.265004078e+04,
+            -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);
+    }
 }