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Refactor and add test stub

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This commit is contained in:
Alex Selimov 2026-03-28 16:58:24 -04:00
parent 1279bf8e04
commit a5e88859af
1 changed files with 53 additions and 15 deletions
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68
src/properties/thermo_db.rs
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@ -28,27 +28,31 @@ pub struct ThermoDB {
impl ThermoDB {
pub fn parse(thermo_inp: &str) -> Result<Self, PropertiesError> {
let mut lines = thermo_inp.lines();
let mut species = Vec::new();
let species_block = true;
let mut products = Vec::new();
let mut reactants = Vec::new();
let mut parse_products = true;
// Skip comments
while let Some(line) = lines.next() {
if line.starts_with("!") {
if line.trim().is_empty() || line.starts_with("!") {
continue;
}
// Skip pointless header lines
if line.contains("thermo") {
} else if line.contains("thermo") {
_ = lines.next().ok_or(PropertiesError::InvalidFile)?;
continue;
} else if line.contains("END PRODUCTS") {
parse_products = false;
} else if line.contains("END REACTANTS") {
break;
} else if parse_products {
products.push(parse_species(&mut lines)?);
} else {
reactants.push(parse_species(&mut lines)?);
}
}
// Parse species block
if species_block {
species.push(parse_species(&mut lines)?);
}
//TODO Distinguish between products and reactants
}
todo!()
Ok(ThermoDB {
products,
reactants,
})
}
}
@ -172,7 +176,7 @@ mod test {
assert_delta, assert_vec_delta,
properties::{
polynomials::Phase,
thermo_db::{parse_polynomial_block, parse_polynomials_block, parse_species},
thermo_db::{ThermoDB, parse_polynomial_block, parse_polynomials_block, parse_species},
},
};
@ -319,4 +323,38 @@ mod test {
assert_delta!(species.polynomials[1].temp_range.0, 1000.000, 1e-3);
assert_delta!(species.polynomials[1].temp_range.1, 6000.000, 1e-3);
}
#[test]
fn test_parse_thermo_db() {
let thermo_file_contents = r#"!
! Some pointless header lines
!
thermo
200.00 1000.00 6000.00 20000. 9/8/2021
ALCL3 Gurvich,1996a pt1 p173 pt2 p134.
2 tpis96 AL 1.00CL 3.00 0.00 0.00 0.00 0 133.3405380 -584678.863
300.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16400.803
7.750600970D+04-1.440779717D+03 1.401744141D+01-6.381631240D-03 5.871674720D-06
-2.908872278D-09 5.994050890D-13 -6.579343180D+04-4.494017799D+01
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16400.803
-1.378630916D+05-5.579207290D+01 1.004190387D+01-1.682165339D-05 3.724664660D-09
-4.275526780D-13 1.982341329D-17 -7.343407470D+04-2.045130429D+01
END PRODUCTS
Air Mole%:N2 78.084,O2 20.9476,Ar .9365,CO2 .0319.Gordon,1982.Reac
2 g 9/95 N 1.5617O .41959AR.00937C .00032 .00000 0 28.9651159 -125.530
300.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8649.264
1.009950160D+04-1.968275610D+02 5.009155110D+00-5.761013730D-03 1.066859930D-05
-7.940297970D-09 2.185231910D-12 -1.767967310D+02-3.921504225D+00
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8649.264
2.415214430D+05-1.257874600D+03 5.144558670D+00-2.138541790D-04 7.065227840D-08
-1.071483490D-11 6.577800150D-16 6.462263190D+03-8.147411905D+00
n-Butanol ANL's Active Thermochemical Tables (ATcT). React.
0 g 5/23 C 4.00H 10.00O 1.00 0.00 0.00 1 74.1216000 -278510.000
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);
}
}