Some test fixes and adding initial simple version of matrix data struct

src/lib.rs

@@ -1,4 +1,5 @@
 pub mod consts;
+pub mod matrix;
 pub mod mixtures;
 pub mod properties;
 

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<Output = Self>
+    + Sub<Output = Self>
+    + Mul<Output = Self>
+    + Div<Output = Self>
+    + Sized
+    + Clone
+    + Display
+{
+}
+
+/// Blanket implementation for numeric types
+impl<T> Numeric for T where
+    T: Add<Output = Self>
+        + Sub<Output = Self>
+        + Mul<Output = Self>
+        + Div<Output = Self>
+        + 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<T>(i: usize, j: usize, m: &Matrix<T>) -> MatrixError {
+    MatrixError::IndexError(i, j, m.m, m.n)
+}
+
+pub struct Matrix<T> {
+    data: Vec<T>,
+    m: usize,
+    n: usize,
+}
+
+impl<T: Numeric> Matrix<T> {
+    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<T: Numeric> Display for Matrix<T> {
+    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::<Vec<String>>()
+            .join(" ");
+        write!(f, "\n{msg}")
+    }
+}
+
+#[cfg(test)]
+mod test {
+    use crate::{assert_delta, matrix::Matrix};
+    fn gen_test_matrix() -> Matrix<f64> {
+        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);
+    }
+}

src/mixtures/gas_mixture.rs

@@ -8,7 +8,7 @@ use crate::{
 
 pub struct GasMixture {
     pub(crate) ns: Vec<f64>,
-    pub(crate) nsum: f64
+    pub(crate) nsum: f64,
     pub(crate) species: Vec<SpeciesThermoData>,
     pub(crate) transport_data: Vec<SpeciesTransportData>,
 }
@@ -27,7 +27,9 @@ 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!(),
                 }
@@ -48,7 +50,7 @@ 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!(),
                 }
@@ -59,8 +61,8 @@ impl GasMixture {
     // 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<f64>{
-         self.ns
+    pub fn mixture_h_over_rt(&self, temp: f64) -> Vec<f64> {
+        self.ns
             .iter()
             .zip(self.species.iter())
             .map(|(n, s)| -> f64 {
@@ -69,7 +71,7 @@ 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!(),
                 }

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
         );