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Add test for parsing species blocks
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5ef5855441
commit
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1 changed files with 117 additions and 56 deletions
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@ -4,7 +4,7 @@ use crate::properties::{
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polynomials::{Phase, Polynomial, SpeciesElement, SpeciesPolynomial},
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};
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fn parse_fields<'a>(line: &'a str, widths: &[usize]) -> Vec<String> {
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fn parse_fields(line: &str, widths: &[usize]) -> Vec<String> {
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let mut fields = Vec::new();
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let mut pos = 0;
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@ -44,72 +44,73 @@ impl ThermoDB {
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// Parse species block
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if species_block {
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species.push(Self::parse_species(&mut lines)?);
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species.push(parse_species(&mut lines)?);
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}
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//TODO Distinguish between products and reactants
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}
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todo!()
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}
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}
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fn parse_species<'a>(
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lines: &mut impl Iterator<Item = &'a str>,
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) -> Result<SpeciesPolynomial, PropertiesError> {
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// Parsing a fortran generated file which means we used fixed column width parsing. Define the
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// fixed column widths used
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const SPECIES_LINE_2_WIDTHS: &[usize] = &[3, 7, 2, 6, 2, 6, 2, 6, 2, 6, 2, 6, 2, 13, 15];
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fn parse_species<'a>(
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lines: &mut impl Iterator<Item = &'a str>,
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) -> Result<SpeciesPolynomial, PropertiesError> {
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// Parsing a fortran generated file which means we used fixed column width parsing. Define the
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// fixed column widths used
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const SPECIES_LINE_2_WIDTHS: &[usize] = &[3, 7, 2, 6, 2, 6, 2, 6, 2, 6, 2, 6, 2, 13, 15];
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let line = lines.next().ok_or(PropertiesError::InvalidFile)?;
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let name = line
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.get(0..16)
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.ok_or(PropertiesError::InvalidLine("name".to_string()))?
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.to_string();
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let line = lines.next().ok_or(PropertiesError::InvalidFile)?;
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let name = line
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.get(0..16)
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.ok_or(PropertiesError::InvalidLine("name".to_string()))?
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.trim()
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.to_string();
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// line 2
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let line = lines.next().ok_or(PropertiesError::InvalidFile)?;
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let split = parse_fields(line, SPECIES_LINE_2_WIDTHS);
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let intervals: usize = split[0]
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// line 2
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let line = lines.next().ok_or(PropertiesError::InvalidFile)?;
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let split = parse_fields(line, SPECIES_LINE_2_WIDTHS);
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let intervals: usize = split[0]
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.parse()
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.map_err(|_| make_parse_error("intervals", "usize", &split[0]))?;
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let mut elements = vec![];
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for i in (2..=10).step_by(2) {
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let element = split[i].to_string();
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let count: f64 = split[i + 1]
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.parse()
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.map_err(|_| make_parse_error("intervals", "usize", &split[0]))?;
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.map_err(|_| make_parse_error("species_count", "f64", &split[i + 1]))?;
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let mut elements = vec![];
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for i in (2..=10).step_by(2) {
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let element = split[i].to_string();
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let count: f64 = split[i + 1]
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.parse()
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.map_err(|_| make_parse_error("species_count", "f64", &split[i + 1]))?;
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if count.abs() > 1e-8 {
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elements.push(SpeciesElement { element, count })
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}
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if count.abs() > 1e-8 {
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elements.push(SpeciesElement { element, count })
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}
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let phase = match split[12]
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.parse::<i32>()
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.map_err(|_| make_parse_error("phase", "i32", &split[12]))?
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{
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0 => Phase::Gas,
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_ => Phase::Condensed,
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};
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let molecular_weight = split[13]
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.parse()
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.map_err(|_| make_parse_error("molecular_weight", "f64", &split[13]))?;
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let h_formation = split[14]
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.parse()
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.map_err(|_| make_parse_error("h_formation", "f64", &split[14]))?;
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let polynomials = parse_polynomials_block(lines, intervals)?;
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Ok(SpeciesPolynomial {
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name,
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polynomials,
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elements,
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phase,
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molecular_weight,
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h_formation,
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})
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}
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let phase = match split[12]
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.parse::<i32>()
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.map_err(|_| make_parse_error("phase", "i32", &split[12]))?
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{
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0 => Phase::Gas,
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_ => Phase::Condensed,
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};
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let molecular_weight = split[13]
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.parse()
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.map_err(|_| make_parse_error("molecular_weight", "f64", &split[13]))?;
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let h_formation = split[14]
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.parse()
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.map_err(|_| make_parse_error("h_formation", "f64", &split[14]))?;
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let polynomials = parse_polynomials_block(lines, intervals)?;
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Ok(SpeciesPolynomial {
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name,
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polynomials,
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elements,
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phase,
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molecular_weight,
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h_formation,
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})
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}
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fn parse_polynomials_block<'a>(
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@ -169,7 +170,10 @@ fn parse_polynomial_block<'a>(
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mod test {
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use crate::{
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assert_delta, assert_vec_delta,
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properties::thermo_db::{parse_polynomial_block, parse_polynomials_block},
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properties::{
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polynomials::Phase,
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thermo_db::{parse_polynomial_block, parse_polynomials_block, parse_species},
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},
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};
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#[test]
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@ -258,4 +262,61 @@ mod test {
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assert_delta!(polynomials[2].temp_range.0, 6000.000, 1e-3);
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assert_delta!(polynomials[2].temp_range.1, 20000.000, 1e-3);
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}
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#[test]
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fn test_parse_species() {
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let species = r#"ALBr2 Gurvich,1996a pt1 p186 pt2 p149.
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2 tpis96 AL 1.00BR 2.00 0.00 0.00 0.00 0 186.7895380 -140662.125
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300.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13397.875
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3.199375870D+04-7.119178970D+02 9.478258110D+00-4.875531670D-03 5.516512990D-06
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-3.340053040D-09 8.368476840D-13 -1.540591306D+04-1.742171366D+01
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1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13397.875
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-3.523782900D+05 4.671544170D+02 7.111908190D+00-5.551709200D-04 3.166301130D-07
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-5.521028330D-11 3.176725950D-15 -2.265004078D+04-2.695610360D+00"#;
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let mut lines = species.lines();
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let species = parse_species(&mut lines).unwrap();
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assert_eq!(species.name, "ALBr2");
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assert_eq!(species.elements.len(), 2);
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assert_eq!(species.elements[0].element, "AL");
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assert_eq!(species.elements[0].count, 1.0);
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assert_eq!(species.elements[1].element, "BR");
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assert_eq!(species.elements[1].count, 2.0);
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assert!(matches!(species.phase, Phase::Gas));
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assert_delta!(species.molecular_weight, 186.7895380, 1e-7);
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assert_delta!(species.h_formation, -140662.125, 1e-3);
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let real_coeff_1 = [
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3.199375870e+04,
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-7.119178970e+02,
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9.478258110e+00,
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-4.875531670e-03,
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5.516512990e-06,
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-3.340053040e-09,
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8.368476840e-13,
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-1.540591306e+04,
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-1.742171366e+01,
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];
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assert_vec_delta!(species.polynomials[0].a, real_coeff_1, 1e-9);
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assert_delta!(species.polynomials[0].temp_range.0, 300.000, 1e-3);
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assert_delta!(species.polynomials[0].temp_range.1, 1000.000, 1e-3);
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let real_coeff_2 = [
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-3.523782900e+05,
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4.671544170e+02,
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7.111908190e+00,
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-5.551709200e-04,
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3.166301130e-07,
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-5.521028330e-11,
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3.176725950e-15,
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-2.265004078e+04,
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-2.695610360e+00,
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];
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assert_vec_delta!(species.polynomials[1].a, real_coeff_2, 1e-9);
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assert_delta!(species.polynomials[1].temp_range.0, 1000.000, 1e-3);
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assert_delta!(species.polynomials[1].temp_range.1, 6000.000, 1e-3);
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}
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}
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