Add base error struct as well as swap_rows function in matrix

src/error.rs

@@ -0,0 +1,48 @@
+use std::fmt;
+
+use crate::{matrix::MatrixError, properties::PropertiesError, solvers::SolverError};
+
+#[derive(Debug)]
+pub enum CEAError {
+    Matrix(MatrixError),
+    Solver(SolverError),
+    Properties(PropertiesError),
+}
+
+impl fmt::Display for CEAError {
+    fn fmt(&self, f: &mut fmt::Formatter<'_>) -> fmt::Result {
+        match self {
+            CEAError::Matrix(e) => write!(f, "matrix error: {}", e),
+            CEAError::Solver(e) => write!(f, "solver error: {}", e),
+            CEAError::Properties(e) => write!(f, "properties error: {}", e),
+        }
+    }
+}
+
+impl std::error::Error for CEAError {
+    fn source(&self) -> Option<&(dyn std::error::Error + 'static)> {
+        match self {
+            CEAError::Matrix(e) => Some(e),
+            CEAError::Solver(e) => Some(e),
+            CEAError::Properties(e) => Some(e),
+        }
+    }
+}
+
+impl From<MatrixError> for CEAError {
+    fn from(e: MatrixError) -> Self {
+        CEAError::Matrix(e)
+    }
+}
+
+impl From<SolverError> for CEAError {
+    fn from(e: SolverError) -> Self {
+        CEAError::Solver(e)
+    }
+}
+
+impl From<PropertiesError> for CEAError {
+    fn from(e: PropertiesError) -> Self {
+        CEAError::Properties(e)
+    }
+}

src/lib.rs

@@ -1,6 +1,9 @@
 pub mod consts;
+pub mod error;
+pub mod matrix;
 pub mod mixtures;
 pub mod properties;
+pub mod solvers;
 
 #[macro_export]
 macro_rules! assert_delta {

src/matrix.rs

@@ -0,0 +1,304 @@
+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
+    + Copy
+    + Display
+    + Default
+{
+}
+
+/// 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
+        + Default
+        + Copy
+{
+}
+
+// Basic Error handling for Matrix operations
+#[derive(Debug)]
+pub enum MatrixError {
+    IndexError(usize, usize, usize, usize),
+    AddError(usize, usize, usize, usize),
+    MultiplicationError(usize, usize, usize, usize),
+    FromVecError(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
+            ),
+
+            MatrixError::MultiplicationError(i, j, m, n) => write!(
+                f,
+                "Matrices with dimensions [{i},{j}] and [{m},{n}] cannot be multiplied",
+            ),
+            MatrixError::AddError(i, j, m, n) => write!(
+                f,
+                "Matrices with dimensions [{i},{j}] and [{m},{n}] cannot be added",
+            ),
+            MatrixError::FromVecError(i, j, len) => write!(
+                f,
+                "Matrices with dimensions [{i},{j}] cannot be created from vec with len={len}",
+            ),
+        }
+    }
+}
+
+impl std::error::Error for MatrixError {}
+
+fn make_index_error<T>(i: usize, j: usize, m: &Matrix<T>) -> MatrixError {
+    MatrixError::IndexError(i, j, m.m, m.n)
+}
+
+#[derive(Clone)]
+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 }
+    }
+
+    pub fn from_vec(m: usize, n: usize, data: Vec<T>) -> Result<Self, MatrixError> {
+        if m * n != data.len() {
+            return Err(MatrixError::FromVecError(m, n, data.len()));
+        }
+        Ok(Self { m, n, data })
+    }
+
+    fn index(&self, i: usize, j: usize) -> usize {
+        i * self.n + j
+    }
+    pub fn get(&self, i: usize, j: usize) -> Result<&T, MatrixError> {
+        if i >= self.m || j >= self.n {
+            return Err(make_index_error(i, j, self));
+        }
+        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;
+    }
+
+    pub fn add(&self, other: &Matrix<T>) -> Result<Matrix<T>, MatrixError> {
+        // Compatibility check
+        if self.m != other.m || self.n != other.n {
+            return Err(MatrixError::AddError(self.m, self.n, other.m, other.n));
+        }
+
+        let data = self
+            .data
+            .iter()
+            .zip(other.data.iter())
+            .map(|(a, b)| *a + *b)
+            .collect();
+        Self::from_vec(self.m, self.n, data)
+    }
+
+    pub fn mul(&self, other: &Matrix<T>) -> Result<Matrix<T>, MatrixError> {
+        let mut c = Matrix::new(self.m, other.n, T::default());
+        // Compatibility check
+        if self.n != other.m {
+            return Err(MatrixError::MultiplicationError(
+                self.m, self.n, other.m, other.n,
+            ));
+        }
+
+        for i in 0..self.m {
+            for k in 0..self.n {
+                for j in 0..other.n {
+                    c.set(
+                        i,
+                        j,
+                        *c.get(i, j)? + (*self.get(i, k)?) * (*other.get(k, j)?),
+                    );
+                }
+            }
+        }
+        Ok(c)
+    }
+
+    pub fn transpose(&self) -> Result<Self, MatrixError> {
+        let mut c = Self::new(self.n, self.m, T::default());
+
+        for i in 0..self.m {
+            for j in 0..self.n {
+                c.set(j, i, *self.get(i, j)?);
+            }
+        }
+        Ok(c)
+    }
+
+    pub fn shape(&self) -> (usize, usize) {
+        (self.m, self.n)
+    }
+
+    pub fn swap_rows(&mut self, i: usize, j: usize) {
+        if i == j {
+            return;
+        }
+        for col in 0..self.n {
+            let first_index = self.index(i, col);
+            let second_index = self.index(j, col);
+            self.data.swap(first_index, second_index);
+        }
+    }
+}
+
+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);
+
+        // Test from_vec
+        let data = vec![1, 2, 3, 4, 5, 6];
+        let m = Matrix::from_vec(3, 2, data).unwrap();
+        assert_eq!(*m.get(0, 0).unwrap(), 1);
+        assert_eq!(*m.get(0, 1).unwrap(), 2);
+        assert_eq!(*m.get(1, 0).unwrap(), 3);
+        assert_eq!(*m.get(1, 1).unwrap(), 4);
+        assert_eq!(*m.get(2, 0).unwrap(), 5);
+        assert_eq!(*m.get(2, 1).unwrap(), 6);
+    }
+
+    #[test]
+    fn test_matrix_math() {
+        let a = Matrix::from_vec(3, 2, vec![1, 2, 3, 4, 5, 6]).unwrap();
+        let b = Matrix::from_vec(3, 2, vec![0, 1, 0, 1, 0, 1]).unwrap();
+
+        let c = a.add(&b).unwrap();
+        assert_eq!(*c.get(0, 0).unwrap(), 1);
+        assert_eq!(*c.get(0, 1).unwrap(), 3);
+        assert_eq!(*c.get(1, 0).unwrap(), 3);
+        assert_eq!(*c.get(1, 1).unwrap(), 5);
+        assert_eq!(*c.get(2, 0).unwrap(), 5);
+        assert_eq!(*c.get(2, 1).unwrap(), 7);
+
+        assert!(a.mul(&b).is_err());
+
+        let a = Matrix::from_vec(3, 2, vec![1, 2, 3, 4, 5, 6]).unwrap();
+        let b = Matrix::from_vec(2, 3, vec![0, 1, 0, 1, 0, 1]).unwrap();
+        let c = a.mul(&b).unwrap();
+
+        assert_eq!(c.data, vec![2, 1, 2, 4, 3, 4, 6, 5, 6]);
+
+        let a = Matrix::from_vec(3, 4, vec![1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]).unwrap();
+        let atranspose = a.transpose().unwrap();
+
+        assert_eq!(*atranspose.get(0, 0).unwrap(), 1);
+        assert_eq!(*atranspose.get(0, 1).unwrap(), 5);
+        assert_eq!(*atranspose.get(0, 2).unwrap(), 9);
+        assert!(atranspose.get(0, 3).is_err());
+        assert_eq!(*atranspose.get(1, 0).unwrap(), 2);
+        assert_eq!(*atranspose.get(1, 1).unwrap(), 6);
+        assert_eq!(*atranspose.get(1, 2).unwrap(), 10);
+        assert_eq!(*atranspose.get(2, 0).unwrap(), 3);
+        assert_eq!(*atranspose.get(2, 1).unwrap(), 7);
+        assert_eq!(*atranspose.get(2, 2).unwrap(), 11);
+        assert_eq!(*atranspose.get(3, 0).unwrap(), 4);
+        assert_eq!(*atranspose.get(3, 1).unwrap(), 8);
+        assert_eq!(*atranspose.get(3, 2).unwrap(), 12);
+    }
+
+    #[test]
+    fn test_swap_rows() {
+        let mut m = Matrix::from_vec(3, 3, vec![1, 2, 3, 4, 5, 6, 7, 8, 9]).unwrap();
+
+        // Swap rows 0 and 2
+        m.swap_rows(0, 2);
+        assert_eq!(*m.get(0, 0).unwrap(), 7);
+        assert_eq!(*m.get(0, 1).unwrap(), 8);
+        assert_eq!(*m.get(0, 2).unwrap(), 9);
+        assert_eq!(*m.get(2, 0).unwrap(), 1);
+        assert_eq!(*m.get(2, 1).unwrap(), 2);
+        assert_eq!(*m.get(2, 2).unwrap(), 3);
+        // Row 1 unchanged
+        assert_eq!(*m.get(1, 0).unwrap(), 4);
+        assert_eq!(*m.get(1, 1).unwrap(), 5);
+        assert_eq!(*m.get(1, 2).unwrap(), 6);
+
+        // Swapping a row with itself is a no-op
+        m.swap_rows(1, 1);
+        assert_eq!(*m.get(1, 0).unwrap(), 4);
+        assert_eq!(*m.get(1, 1).unwrap(), 5);
+        assert_eq!(*m.get(1, 2).unwrap(), 6);
+    }
+}

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!(),
                 }

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
         );