use crate::properties::{ PropertiesError, error::make_parse_error, polynomials::{Phase, Polynomial, SpeciesElement, SpeciesPolynomial}, }; fn parse_fields<'a>(line: &'a str, widths: &[usize]) -> Vec { let mut fields = Vec::new(); let mut pos = 0; for &width in widths { if let Some(field) = line.get(pos..pos + width) { // The replace chnages the fortran formatted D exponential for the normal E exponential fields.push(field.trim().replace("D", "E")); } pos += width; } 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 species = Vec::new(); let species_block = true; // Skip comments while let Some(line) = lines.next() { if line.starts_with("!") { continue; } // Skip pointless header lines if line.contains("thermo") { _ = lines.next().ok_or(PropertiesError::InvalidFile)?; continue; } // Parse species block if species_block { species.push(Self::parse_species(&mut lines)?); } //TODO Distinguish between products and reactants } todo!() } fn parse_species<'a>( 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 line = lines.next().ok_or(PropertiesError::InvalidFile)?; let name = line .get(0..16) .ok_or(PropertiesError::InvalidLine("name".to_string()))? .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)?; Ok(SpeciesPolynomial { name, polynomials, elements, phase, 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[0]))?; // 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(Polynomial { a, temp_range: (temp_lo, temp_hi), }) } #[cfg(test)] mod test { use crate::{ assert_delta, assert_vec_delta, properties::thermo_db::{parse_polynomial_block, parse_polynomials_block}, }; #[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); } }