diff --git a/src/properties/thermo_db.rs b/src/properties/thermo_db.rs index 96cc957..7db0c05 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 { - name, - polynomials, + Ok(SpeciesThermoData::new( + &name, elements, phase, + polynomials, molecular_weight, h_formation, - }) + )) } fn parse_polynomials_block<'a>( @@ -295,9 +295,17 @@ mod test { -1.742171366e+01, ]; - 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); + 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, @@ -311,9 +319,17 @@ mod test { -2.695610360e+00, ]; - 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); + 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] @@ -363,10 +379,10 @@ 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.polynomials.len(), 2); + assert_eq!(alcl3.num_polynomials(), 2); assert_vec_delta!( - alcl3.polynomials[0].a, + alcl3.polynomial_at(650.0).unwrap().a, [ 7.750600970e+04, -1.440779717e+03, @@ -380,11 +396,19 @@ END REACTANTS ], 1e-9 ); - 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_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.polynomials[1].a, + alcl3.polynomial_at(3500.0).unwrap().a, [ -1.378630916e+05, -5.579207290e+01, @@ -398,8 +422,16 @@ END REACTANTS ], 1e-9 ); - assert_delta!(alcl3.polynomials[1].temp_range.0, 1000.0, 1e-3); - assert_delta!(alcl3.polynomials[1].temp_range.1, 6000.0, 1e-3); + 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]; @@ -416,10 +448,10 @@ 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.polynomials.len(), 2); + assert_eq!(air.num_polynomials(), 2); assert_vec_delta!( - air.polynomials[0].a, + air.polynomial_at(650.0).unwrap().a, [ 1.009950160e+04, -1.968275610e+02, @@ -433,11 +465,11 @@ END REACTANTS ], 1e-9 ); - 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_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.polynomials[1].a, + air.polynomial_at(3500.0).unwrap().a, [ 2.415214430e+05, -1.257874600e+03, @@ -451,8 +483,16 @@ END REACTANTS ], 1e-9 ); - assert_delta!(air.polynomials[1].temp_range.0, 1000.0, 1e-3); - assert_delta!(air.polynomials[1].temp_range.1, 6000.0, 1e-3); + 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]; @@ -467,6 +507,6 @@ 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.polynomials.len(), 0); + assert_eq!(butanol.num_polynomials(), 0); } } diff --git a/src/properties/thermo_fit.rs b/src/properties/thermo_fit.rs index 7ed1abb..893bbcf 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, - pub polynomials: Vec, + polynomials: Vec, pub molecular_weight: f64, pub h_formation: f64, } @@ -22,18 +22,44 @@ pub struct SpeciesElement { } impl SpeciesThermoData { - pub fn polynomial_at(&self, temp: f64) -> &ThermoPolynomial { + 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> { //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); - &self.polynomials[i_polynomial] + Some(&self.polynomials[i_polynomial]) } } @@ -55,7 +81,7 @@ 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 * inv_temp.ln() + + self.a[1] * inv_temp * temp.ln() + self.a[2] + self.a[3] * temp / 2.0 + self.a[4] * temp * temp / 3.0 @@ -67,7 +93,7 @@ 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 - self.a[1] * inv_temp + -self.a[0] * inv_temp * inv_temp / 2.0 - self.a[1] * inv_temp + self.a[2] * temp.ln() + self.a[3] * temp + self.a[4] * temp * temp / 2.0 @@ -81,22 +107,19 @@ impl ThermoPolynomial { mod test { use super::ThermoPolynomial; use crate::{ - assert_delta, assert_vec_delta, + assert_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(1.0); - assert_delta!(result, 28.0, 1e-10); + .cp_over_r(100.0); + assert_delta!(result, 706050403.0201, 1e-4); - // 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), @@ -107,46 +130,36 @@ 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(1.0); - assert_delta!(result, 22.0, 1e-10); + .h_over_rt(2.0); + assert_delta!(result, 63.44314718055995, 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(2.0); - assert_delta!(result, 7.0, 1e-10); + .h_over_rt(100.0); + assert_delta!(result, 203.0196, 1e-4); } #[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![1.0, 2.0, 3.0, 4.0, 6.0, 12.0, 8.0, 0.0, 5.0], + a: vec![2.0, 3.0, 4.0, 1.0, 5.0, 2.0, 8.0, 1.0, 12.0], temp_range: (0.0, 0.0), } - .s_over_r(1.0); - assert_delta!(result, 15.0, 1e-10); + .s_over_r(100.0); + assert_delta!(result, 200691797.0572474, 1e-7); - // 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, 9.0, 1e-10); + assert_delta!(result, 9.5, 1e-10); } #[test] @@ -171,22 +184,28 @@ 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(100.0), + data.polynomial_at(0.5).unwrap(), &data.polynomials[0] )); assert!(std::ptr::eq( - data.polynomial_at(100.0 + 1e-12), + 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.polynomials[1] )); assert!(std::ptr::eq( - data.polynomial_at(150.0 + 1e-12), + data.polynomial_at(150.0 + 1e-12).unwrap(), &data.polynomials[1] )); assert!(std::ptr::eq( - data.polynomial_at(500.0 + 1e-12), + data.polynomial_at(500.0 + 1e-12).unwrap(), &data.polynomials[1] )); } diff --git a/src/properties/transport_db.rs b/src/properties/transport_db.rs index 2ebb5f5..32bcc00 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 { - name, + Ok(SpeciesTransportData::new( + &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 8489d3c..6145a2d 100644 --- a/src/properties/transport_fit.rs +++ b/src/properties/transport_fit.rs @@ -1,7 +1,45 @@ pub struct SpeciesTransportData { pub name: String, - pub viscosities: Vec, - pub conductivities: Vec, + 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 struct TransportFit { @@ -11,3 +49,148 @@ 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 + ); + } +}