use crate::properties::{ PropertiesError, error::make_parse_error, thermo_fit::{Phase, SpeciesElement, SpeciesThermoData, ThermoPolynomial}, utils::parse_fields, }; pub struct ThermoDB { pub products: Vec, pub reactants: Vec, } /// Parse a thermo formatted db impl ThermoDB { pub fn parse(thermo_inp: &str) -> Result { let mut lines = thermo_inp.lines(); 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.trim().is_empty() || line.starts_with("!") { continue; } 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(line, &mut lines)?); } else { reactants.push(parse_species(line, &mut lines)?); } } Ok(ThermoDB { products, reactants, }) } } fn parse_species<'a>( line: &str, lines: &mut impl Iterator, ) -> Result { // Parsing a fortran generated file which means we used fixed column width parsing. Define the // fixed column widths used const SPECIES_LINE_2_WIDTHS: &[usize] = &[3, 7, 2, 6, 2, 6, 2, 6, 2, 6, 2, 6, 2, 13, 15]; let name = line .get(0..16) .ok_or(PropertiesError::InvalidLine("name".to_string()))? .trim() .to_string(); // line 2 let line = lines.next().ok_or(PropertiesError::InvalidFile)?; let split = parse_fields(line, SPECIES_LINE_2_WIDTHS); let intervals: usize = split[0] .parse() .map_err(|_| make_parse_error("intervals", "usize", &split[0]))?; let mut elements = vec![]; for i in (2..=10).step_by(2) { let element = split[i].to_string(); let count: f64 = split[i + 1] .parse() .map_err(|_| make_parse_error("species_count", "f64", &split[i + 1]))?; if count.abs() > 1e-8 { elements.push(SpeciesElement { element, count }) } } let phase = match split[12] .parse::() .map_err(|_| make_parse_error("phase", "i32", &split[12]))? { 0 => Phase::Gas, _ => Phase::Condensed, }; let molecular_weight = split[13] .parse() .map_err(|_| make_parse_error("molecular_weight", "f64", &split[13]))?; let h_formation = split[14] .parse() .map_err(|_| make_parse_error("h_formation", "f64", &split[14]))?; let polynomials = parse_polynomials_block(lines, intervals)?; // 0-interval species still have one reference state line (298.15 K data) that must be consumed if intervals == 0 { lines.next().ok_or(PropertiesError::InvalidFile)?; } Ok(SpeciesThermoData::new( &name, elements, phase, polynomials, molecular_weight, h_formation, )) } fn parse_polynomials_block<'a>( lines: &mut impl Iterator, intervals: usize, ) -> Result, PropertiesError> { // Now parse the actual polynomial intervals (0..intervals) .map(|_| parse_polynomial_block(lines)) .collect() } fn parse_polynomial_block<'a>( lines: &mut impl Iterator, ) -> Result { // Ignore the coefficients since they are the same const SPECIES_INTERVAL_1_WIDTHS: &[usize] = &[11, 11]; const SPECIES_INTERVAL_2_WIDTHS: &[usize] = &[16; 5]; const SPECIES_INTERVAL_3_WIDTHS: &[usize] = &[16; 5]; // Parse only the temps from first line let line = lines.next().ok_or(PropertiesError::InvalidFile)?; let splits = parse_fields(line, SPECIES_INTERVAL_1_WIDTHS); let temp_lo: f64 = splits[0] .parse() .map_err(|_| make_parse_error("temp_lo", "f64", &splits[0]))?; let temp_hi: f64 = splits[1] .parse() .map_err(|_| make_parse_error("temp_hi", "f64", &splits[1]))?; // Now parse the first 5 coefficients let line = lines.next().ok_or(PropertiesError::InvalidFile)?; let splits = parse_fields(line, SPECIES_INTERVAL_2_WIDTHS); let mut a: Vec = splits .iter() .map(|val| val.parse().map_err(|_| make_parse_error("a", "f64", val))) .collect::, PropertiesError>>()?; let line = lines.next().ok_or(PropertiesError::InvalidFile)?; let splits = parse_fields(line, SPECIES_INTERVAL_3_WIDTHS); for i in [0, 1, 3, 4] { a.push( splits[i] .parse() .map_err(|_| make_parse_error("a", "f64", &splits[i]))?, ); } Ok(ThermoPolynomial { a, temp_range: (temp_lo, temp_hi), }) } #[cfg(test)] mod test { use crate::{ assert_delta, assert_vec_delta, properties::{ thermo_db::{ThermoDB, parse_polynomial_block, parse_polynomials_block, parse_species}, thermo_fit::Phase, }, }; #[test] fn test_parse_polynomial_block() { let polynomial_block = r#" 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -4.181183250D+03-9.948557270D+00 2.548615878D+00-5.878760040D-05 3.132291294D-08 -7.748894630D-12 7.274447690D-16 1.091011485D+05 3.488667290D+00"#; let mut lines = polynomial_block.lines(); let polynomial = parse_polynomial_block(&mut lines).unwrap(); let real = [ -4.181183250e+03, -9.948557270e+00, 2.548615878e+00, -5.878760040e-05, 3.132291294e-08, -7.748894630e-12, 7.274447690e-16, 1.091011485e+05, 3.488667290e+00, ]; assert_vec_delta!(real, polynomial.a, 1e-9); assert_delta!(polynomial.temp_range.0, 1000.000, 1e-3); assert_delta!(polynomial.temp_range.1, 6000.000, 1e-3); } #[test] fn test_parse_polynomials_block() { let polynomials_block = r#" 300.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6918.671 5.006608890D+03 1.861304407D+01 2.412531111D+00 1.987604647D-04-2.432362152D-07 1.538281506D-10-3.944375734D-14 3.887412680D+04 6.086585765D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6918.671 -2.920820938D+04 1.167751876D+02 2.356906505D+00 7.737231520D-05-1.529455262D-08 -9.971670260D-13 5.053278264D-16 3.823288650D+04 6.600920155D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6918.671 -5.040682320D+08 3.802322650D+05-1.082347159D+02 1.549444292D-02-1.070103856D-06 3.592110900D-11-4.696039394D-16 -2.901050501D+06 9.491883160D+02"#; let mut lines = polynomials_block.lines(); let polynomials = parse_polynomials_block(&mut lines, 3).unwrap(); let real_coeff_1 = [ 5.006608890e+03, 1.861304407e+01, 2.412531111e+00, 1.987604647e-04, -2.432362152e-07, 1.538281506e-10, -3.944375734e-14, 3.887412680e+04, 6.086585765e+00, ]; assert_vec_delta!(real_coeff_1, polynomials[0].a, 1e-9); assert_delta!(polynomials[0].temp_range.0, 300.000, 1e-3); assert_delta!(polynomials[0].temp_range.1, 1000.000, 1e-3); let real_coeff_2 = [ -2.920820938e+04, 1.167751876e+02, 2.356906505e+00, 7.737231520e-05, -1.529455262e-08, -9.971670260e-13, 5.053278264e-16, 3.823288650e+04, 6.600920155e+00, ]; assert_vec_delta!(real_coeff_2, polynomials[1].a, 1e-9); assert_delta!(polynomials[1].temp_range.0, 1000.000, 1e-3); assert_delta!(polynomials[1].temp_range.1, 6000.000, 1e-3); let real_coeff_3 = [ -5.040682320e+08, 3.802322650e+05, -1.082347159e+02, 1.549444292e-02, -1.070103856e-06, 3.592110900e-11, -4.696039394e-16, -2.901050501e+06, 9.491883160e+02, ]; assert_vec_delta!(real_coeff_3, polynomials[2].a, 1e-9); 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 line = lines.next().unwrap(); let species = parse_species(line, &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.polynomial_at(650.0).unwrap().a, real_coeff_1, 1e-9); assert_delta!( 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, 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.polynomial_at(3500.0).unwrap().a, real_coeff_2, 1e-9); assert_delta!( 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] 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).unwrap(); assert_eq!(thermo_db.products.len(), 1); assert_eq!(thermo_db.reactants.len(), 2); // --- ALCL3 (product) --- let alcl3 = &thermo_db.products[0]; assert_eq!(alcl3.name, "ALCL3"); assert_eq!(alcl3.elements.len(), 2); assert_eq!(alcl3.elements[0].element, "AL"); assert_delta!(alcl3.elements[0].count, 1.0, 1e-9); assert_eq!(alcl3.elements[1].element, "CL"); assert_delta!(alcl3.elements[1].count, 3.0, 1e-9); assert!(matches!(alcl3.phase, Phase::Gas)); assert_delta!(alcl3.molecular_weight, 133.3405380, 1e-7); assert_delta!(alcl3.h_formation, -584678.863, 1e-3); assert_eq!(alcl3.num_polynomials(), 2); assert_vec_delta!( alcl3.polynomial_at(650.0).unwrap().a, [ 7.750600970e+04, -1.440779717e+03, 1.401744141e+01, -6.381631240e-03, 5.871674720e-06, -2.908872278e-09, 5.994050890e-13, -6.579343180e+04, -4.494017799e+01, ], 1e-9 ); assert_delta!( 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).unwrap().a, [ -1.378630916e+05, -5.579207290e+01, 1.004190387e+01, -1.682165339e-05, 3.724664660e-09, -4.275526780e-13, 1.982341329e-17, -7.343407470e+04, -2.045130429e+01, ], 1e-9 ); assert_delta!( 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]; assert_eq!(air.name, "Air"); assert_eq!(air.elements.len(), 4); assert_eq!(air.elements[0].element, "N"); assert_delta!(air.elements[0].count, 1.5617, 1e-9); assert_eq!(air.elements[1].element, "O"); assert_delta!(air.elements[1].count, 0.41959, 1e-9); assert_eq!(air.elements[2].element, "AR"); assert_delta!(air.elements[2].count, 0.00937, 1e-9); assert_eq!(air.elements[3].element, "C"); assert_delta!(air.elements[3].count, 0.00032, 1e-9); assert!(matches!(air.phase, Phase::Gas)); assert_delta!(air.molecular_weight, 28.9651159, 1e-7); assert_delta!(air.h_formation, -125.530, 1e-3); assert_eq!(air.num_polynomials(), 2); assert_vec_delta!( air.polynomial_at(650.0).unwrap().a, [ 1.009950160e+04, -1.968275610e+02, 5.009155110e+00, -5.761013730e-03, 1.066859930e-05, -7.940297970e-09, 2.185231910e-12, -1.767967310e+02, -3.921504225e+00, ], 1e-9 ); assert_delta!(air.polynomial_at(650.0).unwrap().temp_range.0, 300.0, 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).unwrap().a, [ 2.415214430e+05, -1.257874600e+03, 5.144558670e+00, -2.138541790e-04, 7.065227840e-08, -1.071483490e-11, 6.577800150e-16, 6.462263190e+03, -8.147411905e+00, ], 1e-9 ); assert_delta!( 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]; assert_eq!(butanol.name, "n-Butanol"); assert_eq!(butanol.elements.len(), 3); assert_eq!(butanol.elements[0].element, "C"); assert_delta!(butanol.elements[0].count, 4.0, 1e-9); assert_eq!(butanol.elements[1].element, "H"); assert_delta!(butanol.elements[1].count, 10.0, 1e-9); assert_eq!(butanol.elements[2].element, "O"); assert_delta!(butanol.elements[2].count, 1.0, 1e-9); assert!(matches!(butanol.phase, Phase::Condensed)); assert_delta!(butanol.molecular_weight, 74.1216000, 1e-7); assert_delta!(butanol.h_formation, -278510.000, 1e-3); assert_eq!(butanol.num_polynomials(), 0); } }