diff --git a/src/properties/thermo_db.rs b/src/properties/thermo_db.rs index 7db0c05..96cc957 100644 --- a/src/properties/thermo_db.rs +++ b/src/properties/thermo_db.rs @@ -98,14 +98,14 @@ fn parse_species<'a>( lines.next().ok_or(PropertiesError::InvalidFile)?; } - Ok(SpeciesThermoData::new( - &name, + Ok(SpeciesThermoData { + name, + polynomials, elements, phase, - polynomials, molecular_weight, h_formation, - )) + }) } fn parse_polynomials_block<'a>( @@ -295,17 +295,9 @@ mod test { -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 - ); + 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, @@ -319,17 +311,9 @@ mod test { -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 - ); + 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); } #[test] @@ -379,10 +363,10 @@ END REACTANTS 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_eq!(alcl3.polynomials.len(), 2); assert_vec_delta!( - alcl3.polynomial_at(650.0).unwrap().a, + alcl3.polynomials[0].a, [ 7.750600970e+04, -1.440779717e+03, @@ -396,19 +380,11 @@ END REACTANTS ], 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_delta!(alcl3.polynomials[0].temp_range.0, 300.0, 1e-3); + assert_delta!(alcl3.polynomials[0].temp_range.1, 1000.0, 1e-3); assert_vec_delta!( - alcl3.polynomial_at(3500.0).unwrap().a, + alcl3.polynomials[1].a, [ -1.378630916e+05, -5.579207290e+01, @@ -422,16 +398,8 @@ END REACTANTS ], 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 - ); + assert_delta!(alcl3.polynomials[1].temp_range.0, 1000.0, 1e-3); + assert_delta!(alcl3.polynomials[1].temp_range.1, 6000.0, 1e-3); // --- Air (reactant 0) --- let air = &thermo_db.reactants[0]; @@ -448,10 +416,10 @@ END REACTANTS 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_eq!(air.polynomials.len(), 2); assert_vec_delta!( - air.polynomial_at(650.0).unwrap().a, + air.polynomials[0].a, [ 1.009950160e+04, -1.968275610e+02, @@ -465,11 +433,11 @@ END REACTANTS ], 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_delta!(air.polynomials[0].temp_range.0, 300.0, 1e-3); + assert_delta!(air.polynomials[0].temp_range.1, 1000.0, 1e-3); assert_vec_delta!( - air.polynomial_at(3500.0).unwrap().a, + air.polynomials[1].a, [ 2.415214430e+05, -1.257874600e+03, @@ -483,16 +451,8 @@ END REACTANTS ], 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 - ); + assert_delta!(air.polynomials[1].temp_range.0, 1000.0, 1e-3); + assert_delta!(air.polynomials[1].temp_range.1, 6000.0, 1e-3); // --- n-Butanol (reactant 1) --- let butanol = &thermo_db.reactants[1]; @@ -507,6 +467,6 @@ END REACTANTS 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); + assert_eq!(butanol.polynomials.len(), 0); } } diff --git a/src/properties/thermo_fit.rs b/src/properties/thermo_fit.rs index 893bbcf..7ed1abb 100644 --- a/src/properties/thermo_fit.rs +++ b/src/properties/thermo_fit.rs @@ -7,7 +7,7 @@ pub struct SpeciesThermoData { pub name: String, pub elements: Vec, pub phase: Phase, - polynomials: Vec, + pub polynomials: Vec, pub molecular_weight: f64, pub h_formation: f64, } @@ -22,44 +22,18 @@ pub struct SpeciesElement { } impl SpeciesThermoData { - pub fn new( - name: &str, - elements: Vec, - phase: Phase, - polynomials: Vec, - molecular_weight: f64, - h_formation: f64, - ) -> Self { - Self { - name: name.to_string(), - elements, - phase, - polynomials, - molecular_weight, - h_formation, - } - } - - pub fn num_polynomials(&self) -> usize { - self.polynomials.len() - } - - pub fn polynomial_at(&self, temp: f64) -> Option<&ThermoPolynomial> { + pub fn polynomial_at(&self, temp: f64) -> &ThermoPolynomial { //TODO: Not the most efficient. Can refactor to pre-compute tables //and do 1-d linear interpolation if needed // //TODO: I Think condensed species need to be treated differently. Verify how that works in //the paper. - if self.polynomials.is_empty() { - return None; - } - let i_polynomial = self .polynomials .iter() .rposition(|polynomial| temp > polynomial.temp_range.0) .unwrap_or(0); - Some(&self.polynomials[i_polynomial]) + &self.polynomials[i_polynomial] } } @@ -81,7 +55,7 @@ impl ThermoPolynomial { pub fn h_over_rt(&self, temp: f64) -> f64 { let inv_temp = 1.0 / temp; -self.a[0] * inv_temp * inv_temp - + self.a[1] * inv_temp * temp.ln() + + self.a[1] * inv_temp * inv_temp.ln() + self.a[2] + self.a[3] * temp / 2.0 + self.a[4] * temp * temp / 3.0 @@ -93,7 +67,7 @@ impl ThermoPolynomial { /// NOTE: This is normalized and unitless pub fn s_over_r(&self, temp: f64) -> f64 { let inv_temp = 1.0 / temp; - -self.a[0] * inv_temp * inv_temp / 2.0 - self.a[1] * inv_temp + -self.a[0] * inv_temp * inv_temp - self.a[1] * inv_temp + self.a[2] * temp.ln() + self.a[3] * temp + self.a[4] * temp * temp / 2.0 @@ -107,19 +81,22 @@ impl ThermoPolynomial { mod test { use super::ThermoPolynomial; use crate::{ - assert_delta, + assert_delta, assert_vec_delta, properties::thermo_fit::{Phase, SpeciesThermoData}, }; #[test] fn test_cp_over_r() { + // At T=1: a[0]/T^2 + a[1]/T + a[2] + a[3]*T + a[4]*T^2 + a[5]*T^3 + a[6]*T^4 + // = 1 + 2 + 3 + 4 + 5 + 6 + 7 = 28 let result = ThermoPolynomial { a: vec![1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0], temp_range: (0.0, 0.0), } - .cp_over_r(100.0); - assert_delta!(result, 706050403.0201, 1e-4); + .cp_over_r(1.0); + assert_delta!(result, 28.0, 1e-10); + // At T=2: 4/4 + 2/2 + 1 + 2*2 + 1*4 + 1*8 + 1*16 = 35 let result = ThermoPolynomial { a: vec![4.0, 2.0, 1.0, 2.0, 1.0, 1.0, 1.0], temp_range: (0.0, 0.0), @@ -130,36 +107,46 @@ mod test { #[test] fn test_h_over_rt() { + // At T=1: ln(1/T)=0, so the a[1] term vanishes + // -a[0] + 0 + a[2] + a[3]/2 + a[4]/3 + a[5]/4 + a[6]/5 + a[7] + // = -1 + 0 + 3 + 12/2 + 9/3 + 8/4 + 5/5 + 8 = -1+3+6+3+2+1+8 = 22 let result = ThermoPolynomial { a: vec![1.0, 2.0, 3.0, 12.0, 9.0, 8.0, 5.0, 8.0], temp_range: (0.0, 0.0), } - .h_over_rt(2.0); - assert_delta!(result, 63.44314718055995, 1e-10); + .h_over_rt(1.0); + assert_delta!(result, 22.0, 1e-10); + // At T=2: a[1]=0 so log term vanishes; a[4..6]=0 to avoid fractions + // -4/4 + 0 + 3 + 4*2/2 + 0 + 0 + 0 + 2/2 = -1+3+4+1 = 7 let result = ThermoPolynomial { a: vec![4.0, 0.0, 3.0, 4.0, 0.0, 0.0, 0.0, 2.0], temp_range: (0.0, 0.0), } - .h_over_rt(100.0); - assert_delta!(result, 203.0196, 1e-4); + .h_over_rt(2.0); + assert_delta!(result, 7.0, 1e-10); } #[test] fn test_s_over_r() { + // At T=1: ln(T)=0, so a[2] term vanishes + // -a[0] - a[1] + 0 + a[3] + a[4]/2 + a[5]/3 + a[6]/4 + a[8] + // = -1-2+0+4+6/2+12/3+8/4+5 = -1-2+4+3+4+2+5 = 15 let result = ThermoPolynomial { - a: vec![2.0, 3.0, 4.0, 1.0, 5.0, 2.0, 8.0, 1.0, 12.0], + a: vec![1.0, 2.0, 3.0, 4.0, 6.0, 12.0, 8.0, 0.0, 5.0], temp_range: (0.0, 0.0), } - .s_over_r(100.0); - assert_delta!(result, 200691797.0572474, 1e-7); + .s_over_r(1.0); + assert_delta!(result, 15.0, 1e-10); + // At T=2: a[2]=0 so log term vanishes; a[5..6]=0 to avoid fractions + // -4/4 - 2/2 + 0 + 2*2 + 2*4/2 + 0 + 0 + 3 = -1-1+4+4+3 = 9 let result = ThermoPolynomial { a: vec![4.0, 2.0, 0.0, 2.0, 2.0, 0.0, 0.0, 0.0, 3.0], temp_range: (0.0, 0.0), } .s_over_r(2.0); - assert_delta!(result, 9.5, 1e-10); + assert_delta!(result, 9.0, 1e-10); } #[test] @@ -184,28 +171,22 @@ mod test { h_formation: 1.0, }; + assert!(std::ptr::eq(data.polynomial_at(0.5), &data.polynomials[0])); + assert!(std::ptr::eq(data.polynomial_at(50.0), &data.polynomials[0])); assert!(std::ptr::eq( - data.polynomial_at(0.5).unwrap(), + data.polynomial_at(100.0), &data.polynomials[0] )); assert!(std::ptr::eq( - data.polynomial_at(50.0).unwrap(), - &data.polynomials[0] - )); - assert!(std::ptr::eq( - data.polynomial_at(100.0).unwrap(), - &data.polynomials[0] - )); - assert!(std::ptr::eq( - data.polynomial_at(100.0 + 1e-12).unwrap(), + data.polynomial_at(100.0 + 1e-12), &data.polynomials[1] )); assert!(std::ptr::eq( - data.polynomial_at(150.0 + 1e-12).unwrap(), + data.polynomial_at(150.0 + 1e-12), &data.polynomials[1] )); assert!(std::ptr::eq( - data.polynomial_at(500.0 + 1e-12).unwrap(), + data.polynomial_at(500.0 + 1e-12), &data.polynomials[1] )); } diff --git a/src/properties/transport_db.rs b/src/properties/transport_db.rs index 32bcc00..2ebb5f5 100644 --- a/src/properties/transport_db.rs +++ b/src/properties/transport_db.rs @@ -50,11 +50,11 @@ fn parse_species_transport_block<'a>( (ViscosityOrConductivity::Conductivity, fit) => conductivities.push(fit), } } - Ok(SpeciesTransportData::new( - &name, + Ok(SpeciesTransportData { + name, viscosities, conductivities, - )) + }) } fn parse_species_header_line(line: &str) -> Result<(String, usize, usize), PropertiesError> { diff --git a/src/properties/transport_fit.rs b/src/properties/transport_fit.rs index 6145a2d..8489d3c 100644 --- a/src/properties/transport_fit.rs +++ b/src/properties/transport_fit.rs @@ -1,45 +1,7 @@ pub struct SpeciesTransportData { pub name: String, - pub(crate) viscosities: Vec, - pub(crate) conductivities: Vec, -} - -impl SpeciesTransportData { - pub fn new( - name: &str, - viscosities: Vec, - conductivities: Vec, - ) -> Self { - SpeciesTransportData { - name: name.to_string(), - viscosities, - conductivities, - } - } - - pub fn viscosity_at(&self, temp: f64) -> Option { - if self.viscosities.is_empty() { - return None; - } - let i_viscosity = self - .viscosities - .iter() - .rposition(|viscosity| temp > viscosity.temp_range.0) - .unwrap_or(0); - Some(self.viscosities[i_viscosity].compute(temp)) - } - - pub fn conductivity_at(&self, temp: f64) -> Option { - if self.conductivities.is_empty() { - return None; - } - let i_conductivity = self - .conductivities - .iter() - .rposition(|conductivity| temp > conductivity.temp_range.0) - .unwrap_or(0); - Some(self.conductivities[i_conductivity].compute(temp)) - } + pub viscosities: Vec, + pub conductivities: Vec, } pub struct TransportFit { @@ -49,148 +11,3 @@ pub struct TransportFit { pub c: f64, pub d: f64, } - -impl TransportFit { - pub fn compute(&self, temp: f64) -> f64 { - let inv_temp = 1.0 / temp; - self.a * temp.ln() + self.b * inv_temp + self.c * inv_temp * inv_temp + self.d - } -} - -#[cfg(test)] -mod test { - use crate::{ - assert_delta, - properties::transport_fit::{SpeciesTransportData, TransportFit}, - }; - - #[test] - fn test_transport_fit_compute() { - let fit = TransportFit { - temp_range: (1.0, 2.0), - a: 10.0, - b: 20.0, - c: 30.0, - d: 40.0, - }; - - assert_delta!(fit.compute(4.0), 60.73794361119891, 1e-12); - } - - #[test] - fn test_calc_transport_properties() { - let viscosities = vec![ - TransportFit { - temp_range: (1.0, 100.0), - a: 10.0, - b: 20.0, - c: 30.0, - d: 40.0, - }, - TransportFit { - temp_range: (100.0, 200.0), - a: 1.0, - b: 2.0, - c: 3.0, - d: 4.0, - }, - ]; - - let conductivities = vec![ - TransportFit { - temp_range: (1.0, 100.0), - a: 10.0, - b: 20.0, - c: 30.0, - d: 40.0, - }, - TransportFit { - temp_range: (100.0, 200.0), - a: 1.0, - b: 2.0, - c: 3.0, - d: 4.0, - }, - ]; - - let data = SpeciesTransportData { - viscosities, - conductivities, - name: "".to_string(), - }; - - assert_delta!( - data.conductivity_at(0.5), - data.conductivities[0].compute(0.5), - 1e-12 - ); - assert_delta!( - data.conductivity_at(1.0), - data.conductivities[0].compute(1.0), - 1e-12 - ); - assert_delta!( - data.conductivity_at(50.0), - data.conductivities[0].compute(50.0), - 1e-12 - ); - assert_delta!( - data.conductivity_at(100.0), - data.conductivities[0].compute(100.0), - 1e-12 - ); - assert_delta!( - data.conductivity_at(100.0 + 1e-12), - data.conductivities[1].compute(100.0 + 1e-12), - 1e-12 - ); - - assert_delta!( - data.conductivity_at(200.0), - data.conductivities[1].compute(200.0), - 1e-12 - ); - assert_delta!( - data.conductivity_at(500.0), - data.conductivities[1].compute(500.0), - 1e-12 - ); - - assert_delta!( - data.viscosity_at(0.5), - data.viscosities[0].compute(0.5), - 1e-12 - ); - assert_delta!( - data.viscosity_at(1.0), - data.viscosities[0].compute(1.0), - 1e-12 - ); - assert_delta!( - data.viscosity_at(50.0), - data.viscosities[0].compute(50.0), - 1e-12 - ); - assert_delta!( - data.viscosity_at(100.0), - data.viscosities[0].compute(100.0), - 1e-12 - ); - assert_delta!( - data.viscosity_at(100.0 + 1e-12), - data.viscosities[1].compute(100.0 + 1e-12), - 1e-12 - ); - - assert_delta!( - data.viscosity_at(200.0), - data.viscosities[1].compute(200.0), - 1e-12 - ); - assert_delta!( - data.viscosity_at(500.0), - data.viscosities[1].compute(500.0), - 1e-12 - ); - } -}