tidied up after removal of assoc and HS from epcsaft, some formatting

feos-org · prehner · Apr 19, 2024 · Mar 5, 2024 · Mar 6, 2024 · Mar 6, 2024
commit 4d3f639ac7404f6454e225ca4b277ddc0d946bd4
diff --git a/src/epcsaft/association/mod.rs b/src/epcsaft/association/mod.rs
diff --git a/src/epcsaft/association/python.rs b/src/epcsaft/association/python.rs
diff --git a/src/epcsaft/eos/born.rs b/src/epcsaft/eos/born.rs
@@ -1,7 +1,7 @@
 use crate::epcsaft::eos::permittivity::Permittivity;
-use ndarray::Array1;
 use crate::epcsaft::parameters::ElectrolytePcSaftParameters;
 use feos_core::StateHD;
+use ndarray::Array1;
 use num_dual::DualNum;
 use std::fmt;
 use std::sync::Arc;
@@ -13,7 +13,11 @@ pub struct Born {
 }
 
 impl Born {
-    pub fn helmholtz_energy<D: DualNum<f64> + Copy>(&self, state: &StateHD<D>, diameter: &Array1<D>) -> D {
+    pub fn helmholtz_energy<D: DualNum<f64> + Copy>(
+        &self,
+        state: &StateHD<D>,
+        diameter: &Array1<D>,
+    ) -> D {
         // Parameters
         let p = &self.parameters;
 

diff --git a/src/epcsaft/eos/ionic.rs b/src/epcsaft/eos/ionic.rs
@@ -20,7 +20,7 @@ impl ElectrolytePcSaftParameters {
 
         // relative permittivity of water (usually function of T,p,x)
         let epsilon_r = Permittivity::new(state, self, &epcsaft_variant).permittivity;
-        
+
         let epsreps0 = epsilon_r * epsilon_0;
 
         // unit charge
@@ -42,13 +42,17 @@ pub struct Ionic {
 }
 
 impl Ionic {
-    pub fn helmholtz_energy<D: DualNum<f64> + Copy>(&self, state: &StateHD<D>, diameter: &Array1<D>) -> D {
+    pub fn helmholtz_energy<D: DualNum<f64> + Copy>(
+        &self,
+        state: &StateHD<D>,
+        diameter: &Array1<D>,
+    ) -> D {
         // Extract parameters
         let p = &self.parameters;
 
         // Calculate Bjerrum length
         let lambda_b = p.bjerrum_length(state, self.variant);
-        
+
         // Calculate inverse Debye length
         let mut sum_dens_z = D::zero();
         for i in 0..state.molefracs.len() {
@@ -67,7 +71,7 @@ impl Ionic {
                         + 1.5)
             })
             .collect();
-        
+
         let mut sum_x_z_chi = D::zero();
         for i in 0..state.molefracs.len() {
             sum_x_z_chi += chi[i] * state.molefracs[i] * p.z[i].powi(2);

diff --git a/src/epcsaft/eos/mod.rs b/src/epcsaft/eos/mod.rs
@@ -1,7 +1,4 @@
 use crate::association::Association;
-// use crate::epcsaft::association::Association;
-// use crate::epcsaft::hard_sphere::HardSphere;
-// use crate::epcsaft::hard_sphere::HardSphereProperties;
 use crate::epcsaft::parameters::ElectrolytePcSaftParameters;
 use crate::hard_sphere::{HardSphere, HardSphereProperties};
 use feos_core::parameter::Parameter;

diff --git a/src/epcsaft/hard_sphere/mod.rs b/src/epcsaft/hard_sphere/mod.rs
diff --git a/src/epcsaft/mod.rs b/src/epcsaft/mod.rs
@@ -4,9 +4,7 @@
 #![warn(clippy::all)]
 #![allow(clippy::too_many_arguments)]
 
-// mod association;
 mod eos;
-// mod hard_sphere;
 pub(crate) mod parameters;
 
 pub use eos::{ElectrolytePcSaft, ElectrolytePcSaftOptions, ElectrolytePcSaftVariants};

diff --git a/src/epcsaft/parameters.rs b/src/epcsaft/parameters.rs
@@ -688,29 +688,6 @@ impl HardSphereProperties for ElectrolytePcSaftParameters {
         }
         d
     }
-
-    // fn sigma_t<D: DualNum<f64>>(&self, temperature: D) -> Array1<f64> {
-    //     let mut sigma_t: Array1<f64> = Array::from_shape_fn(self.sigma.len(), |i| self.sigma[i]);
-    //     for i in 0..self.sigma_t_comp.len() {
-    //         sigma_t[i] = (sigma_t[i] + (temperature.re() * -0.01775).exp() * 10.11
-    //             - (temperature.re() * -0.01146).exp() * 1.417)
-    //             .re()
-    //     }
-    //     sigma_t
-    // }
-
-    // fn sigma_ij_t<D: DualNum<f64>>(&self, temperature: D) -> Array2<f64> {
-    //     let diameter = self.sigma_t(temperature);
-    //     let n = diameter.len();
-
-    //     let mut sigma_ij_t = Array::zeros((n, n));
-    //     for i in 0..n {
-    //         for j in 0..n {
-    //             sigma_ij_t[[i, j]] = (diameter[i] + diameter[j]) * 0.5;
-    //         }
-    //     }
-    //     sigma_ij_t
-    // }
 }
 
 impl ElectrolytePcSaftParameters {