From 93bd1f4d38cee3bbe31d780716595f4803bfcaac Mon Sep 17 00:00:00 2001 From: Alex Selimov Date: Sat, 4 Apr 2026 15:46:27 -0400 Subject: [PATCH] Some test fixes and adding initial simple version of matrix data struct --- src/lib.rs | 1 + src/matrix.rs | 135 ++++++++++++++++++++++++++++++++ src/mixtures/gas_mixture.rs | 20 ++--- src/properties/transport_fit.rs | 28 +++---- 4 files changed, 161 insertions(+), 23 deletions(-) create mode 100644 src/matrix.rs diff --git a/src/lib.rs b/src/lib.rs index eee60c5..95cdfcf 100644 --- a/src/lib.rs +++ b/src/lib.rs @@ -1,4 +1,5 @@ pub mod consts; +pub mod matrix; pub mod mixtures; pub mod properties; diff --git a/src/matrix.rs b/src/matrix.rs new file mode 100644 index 0000000..0fbe4c9 --- /dev/null +++ b/src/matrix.rs @@ -0,0 +1,135 @@ +use std::fmt; +use std::{ + fmt::Display, + ops::{Add, Div, Mul, Sub}, +}; + +/// Numeric trait as an alias to make the generics a little bit cleaner +pub trait Numeric: + Add + + Sub + + Mul + + Div + + Sized + + Clone + + Display +{ +} + +/// Blanket implementation for numeric types +impl Numeric for T where + T: Add + + Sub + + Mul + + Div + + Sized + + Clone + + Display +{ +} + +// Basic Error handling for Matrix operations +#[derive(Debug)] +pub enum MatrixError { + IndexError(usize, usize, usize, usize), +} + +impl fmt::Display for MatrixError { + fn fmt(&self, f: &mut fmt::Formatter<'_>) -> fmt::Result { + match self { + MatrixError::IndexError(i, j, m, n) => write!( + f, + "Error accessing index [{i},{j}] for matrix with dimensions [{}, {}]", + m, n + ), + } + } +} + +fn make_index_error(i: usize, j: usize, m: &Matrix) -> MatrixError { + MatrixError::IndexError(i, j, m.m, m.n) +} + +pub struct Matrix { + data: Vec, + m: usize, + n: usize, +} + +impl Matrix { + pub fn new(m: usize, n: usize, init_val: T) -> Self { + let data = vec![init_val; n * m]; + Matrix { data, m, n } + } + + fn index(&self, i: usize, j: usize) -> usize { + i * self.n + j + } + pub fn get(&self, i: usize, j: usize) -> Result<&T, MatrixError> { + self.data + .get(self.index(i, j)) + .ok_or(make_index_error(i, j, &self)) + } + + pub fn set(&mut self, i: usize, j: usize, x: T) { + let index = self.index(i, j); + self.data[index] = x; + } +} + +impl Display for Matrix { + fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result { + let msg = (0..self.m) + .flat_map(|i| { + let mut parts = vec!["|".to_string()]; + parts.extend((0..self.n).map(|j| -> String { + if let Ok(val) = self.get(i, j) { + format!("{}", val) + } else { + "err".to_string() + } + })); + parts.push("|\n".to_string()); + parts + }) + .collect::>() + .join(" "); + write!(f, "\n{msg}") + } +} + +#[cfg(test)] +mod test { + use crate::{assert_delta, matrix::Matrix}; + fn gen_test_matrix() -> Matrix { + let mut m = Matrix::new(3, 4, 0.0); + m.set(0, 0, 1.0); + m.set(1, 1, 1.0); + m.set(2, 2, 1.0); + m.set(0, 3, 2.0); + m.set(1, 3, 2.0); + m.set(2, 3, 2.0); + m + } + + #[test] + fn test_matrix_basics() { + let m = gen_test_matrix(); + + // Validate that the matrix type returns the right values + assert_delta!(m.get(0, 0).unwrap(), 1.0, 1e-12); + assert_delta!(m.get(1, 1).unwrap(), 1.0, 1e-12); + assert_delta!(m.get(2, 2).unwrap(), 1.0, 1e-12); + assert_delta!(m.get(0, 3).unwrap(), 2.0, 1e-12); + assert_delta!(m.get(1, 3).unwrap(), 2.0, 1e-12); + assert_delta!(m.get(2, 3).unwrap(), 2.0, 1e-12); + + // Validate that the memory is laid out as expected + assert_delta!(m.data[0], 1.0, 1e-12); + assert_delta!(m.data[3], 2.0, 1e-12); + assert_delta!(m.data[5], 1.0, 1e-12); + assert_delta!(m.data[7], 2.0, 1e-12); + assert_delta!(m.data[10], 1.0, 1e-12); + assert_delta!(m.data[11], 2.0, 1e-12); + } +} diff --git a/src/mixtures/gas_mixture.rs b/src/mixtures/gas_mixture.rs index cc09169..651bef5 100644 --- a/src/mixtures/gas_mixture.rs +++ b/src/mixtures/gas_mixture.rs @@ -8,7 +8,7 @@ use crate::{ pub struct GasMixture { pub(crate) ns: Vec, - pub(crate) nsum: f64 + pub(crate) nsum: f64, pub(crate) species: Vec, pub(crate) transport_data: Vec, } @@ -27,14 +27,16 @@ impl GasMixture { let p = s .polynomial_at(temp) .expect("Gas doesn't have a polynomial"); - p.h_over_rt(temp) - p.s_over_r(temp) + (pressure / P_REF).ln() + (n/self.nsum).ln() + p.h_over_rt(temp) - p.s_over_r(temp) + + (pressure / P_REF).ln() + + (n / self.nsum).ln() } Phase::Condensed => todo!(), } }) .collect() } - + // Calculate the normalized entropy (S/R) for each mixture component // // Equations 2.17 from reference paper @@ -48,19 +50,19 @@ impl GasMixture { let p = s .polynomial_at(temp) .expect("Gas doesn't have a polynomial"); - p.s_over_r(temp) - (n/self.nsum).ln() - (pressure/P_REF).ln() + p.s_over_r(temp) - (n / self.nsum).ln() - (pressure / P_REF).ln() } Phase::Condensed => todo!(), } }) .collect() } - + // Calculate the normalized mixture enthalpy (H/RT) // Note that the enthalpy doesn't have a dependence on the pressure. // Equation 2.14 from the paper - pub fn mixture_h_over_rt(&self, temp: f64) -> Vec{ - self.ns + pub fn mixture_h_over_rt(&self, temp: f64) -> Vec { + self.ns .iter() .zip(self.species.iter()) .map(|(n, s)| -> f64 { @@ -69,11 +71,11 @@ impl GasMixture { let p = s .polynomial_at(temp) .expect("Gas doesn't have a polynomial"); - n*p.h_over_rt(temp) + n * p.h_over_rt(temp) } Phase::Condensed => todo!(), } }) - .collect() + .collect() } } diff --git a/src/properties/transport_fit.rs b/src/properties/transport_fit.rs index 6145a2d..2e5229d 100644 --- a/src/properties/transport_fit.rs +++ b/src/properties/transport_fit.rs @@ -120,75 +120,75 @@ mod test { }; assert_delta!( - data.conductivity_at(0.5), + data.conductivity_at(0.5).unwrap(), data.conductivities[0].compute(0.5), 1e-12 ); assert_delta!( - data.conductivity_at(1.0), + data.conductivity_at(1.0).unwrap(), data.conductivities[0].compute(1.0), 1e-12 ); assert_delta!( - data.conductivity_at(50.0), + data.conductivity_at(50.0).unwrap(), data.conductivities[0].compute(50.0), 1e-12 ); assert_delta!( - data.conductivity_at(100.0), + data.conductivity_at(100.0).unwrap(), data.conductivities[0].compute(100.0), 1e-12 ); assert_delta!( - data.conductivity_at(100.0 + 1e-12), + data.conductivity_at(100.0 + 1e-12).unwrap(), data.conductivities[1].compute(100.0 + 1e-12), 1e-12 ); assert_delta!( - data.conductivity_at(200.0), + data.conductivity_at(200.0).unwrap(), data.conductivities[1].compute(200.0), 1e-12 ); assert_delta!( - data.conductivity_at(500.0), + data.conductivity_at(500.0).unwrap(), data.conductivities[1].compute(500.0), 1e-12 ); assert_delta!( - data.viscosity_at(0.5), + data.viscosity_at(0.5).unwrap(), data.viscosities[0].compute(0.5), 1e-12 ); assert_delta!( - data.viscosity_at(1.0), + data.viscosity_at(1.0).unwrap(), data.viscosities[0].compute(1.0), 1e-12 ); assert_delta!( - data.viscosity_at(50.0), + data.viscosity_at(50.0).unwrap(), data.viscosities[0].compute(50.0), 1e-12 ); assert_delta!( - data.viscosity_at(100.0), + data.viscosity_at(100.0).unwrap(), data.viscosities[0].compute(100.0), 1e-12 ); assert_delta!( - data.viscosity_at(100.0 + 1e-12), + data.viscosity_at(100.0 + 1e-12).unwrap(), data.viscosities[1].compute(100.0 + 1e-12), 1e-12 ); assert_delta!( - data.viscosity_at(200.0), + data.viscosity_at(200.0).unwrap(), data.viscosities[1].compute(200.0), 1e-12 ); assert_delta!( - data.viscosity_at(500.0), + data.viscosity_at(500.0).unwrap(), data.viscosities[1].compute(500.0), 1e-12 );