added tests for Helmholtz energy of Born and Ionic term, added parameters of water NaCl to utils, some binary record troubleshooting

LisaNeumaier · LisaNeumaier · commit 8234e3efe793 · 2024-03-26T13:22:03.000+01:00
diff --git a/src/epcsaft/eos/born.rs b/src/epcsaft/eos/born.rs
@@ -1,5 +1,6 @@
 use crate::epcsaft::eos::permittivity::Permittivity;
 use crate::epcsaft::parameters::ElectrolytePcSaftParameters;
+use crate::hard_sphere::HardSphereProperties;
 use feos_core::StateHD;
 use ndarray::Array1;
 use num_dual::DualNum;
@@ -49,3 +50,41 @@ impl fmt::Display for Born {
         write!(f, "Born")
     }
 }
+
+#[cfg(test)]
+mod tests {
+    use super::*;
+    use crate::epcsaft::parameters::utils::{water_nacl_parameters, water_nacl_parameters_perturb};
+    use approx::assert_relative_eq;
+    use ndarray::arr1;
+
+    #[test]
+    fn helmholtz_energy_perturb() {
+        let born = Born {
+            parameters: water_nacl_parameters_perturb(),
+        };
+
+        let t = 298.0;
+        let v = 31.875;
+        let s = StateHD::new(t, v, arr1(&[0.9, 0.05, 0.05]));
+        let d = born.parameters.hs_diameter(t);
+        let a_rust = born.helmholtz_energy(&s, &d);
+
+        assert_relative_eq!(a_rust, -22.51064553710294, epsilon = 1e-10);
+    }
+
+    #[test]
+    fn helmholtz_energy() {
+        let born = Born {
+            parameters: water_nacl_parameters(),
+        };
+
+        let t = 298.0;
+        let v = 31.875;
+        let s = StateHD::new(t, v, arr1(&[0.9, 0.05, 0.05]));
+        let d = born.parameters.hs_diameter(t);
+        let a_rust = born.helmholtz_energy(&s, &d);
+
+        assert_relative_eq!(a_rust, -22.525624511559244, epsilon = 1e-10);
+    }
+}
diff --git a/src/epcsaft/eos/ionic.rs b/src/epcsaft/eos/ionic.rs
@@ -1,5 +1,6 @@
 use crate::epcsaft::eos::permittivity::Permittivity;
 use crate::epcsaft::parameters::ElectrolytePcSaftParameters;
+use crate::hard_sphere::HardSphereProperties;
 use feos_core::StateHD;
 use ndarray::*;
 use num_dual::DualNum;
@@ -94,3 +95,43 @@ impl fmt::Display for Ionic {
         write!(f, "Ionic")
     }
 }
+
+#[cfg(test)]
+mod tests {
+    use super::*;
+    use crate::epcsaft::parameters::utils::{water_nacl_parameters, water_nacl_parameters_perturb};
+    use approx::assert_relative_eq;
+    use ndarray::arr1;
+
+    #[test]
+    fn helmholtz_energy_perturb() {
+        let ionic = Ionic {
+            parameters: water_nacl_parameters_perturb(),
+            variant: ElectrolytePcSaftVariants::Advanced,
+        };
+        let t = 298.0;
+        let v = 31.875;
+
+        let s = StateHD::new(t, v, arr1(&[0.9, 0.05, 0.05]));
+
+        let d = ionic.parameters.hs_diameter(t);
+        let a_rust = ionic.helmholtz_energy(&s, &d);
+
+        assert_relative_eq!(a_rust, -0.07775796084032328, epsilon = 1e-10);
+    }
+
+    #[test]
+    fn helmholtz_energy() {
+        let ionic = Ionic {
+            parameters: water_nacl_parameters(),
+            variant: ElectrolytePcSaftVariants::Advanced,
+        };
+        let t = 298.0;
+        let v = 31.875;
+        let s = StateHD::new(t, v, arr1(&[0.9, 0.05, 0.05]));
+        let d = ionic.parameters.hs_diameter(t);
+        let a_rust = ionic.helmholtz_energy(&s, &d);
+
+        assert_relative_eq!(a_rust, -0.07341337106244776, epsilon = 1e-10);
+    }
+}
diff --git a/src/epcsaft/eos/mod.rs b/src/epcsaft/eos/mod.rs
@@ -449,7 +449,7 @@ mod tests {
 
     #[test]
     fn association() {
-        let parameters = Arc::new(water_parameters());
+        let parameters = water_parameters();
         let assoc = Association::new(&parameters, &parameters.association, 50, 1e-10);
         let t = 350.0;
         let v = 41.248289328513216;
@@ -462,7 +462,7 @@ mod tests {
 
     #[test]
     fn cross_association() {
-        let parameters = Arc::new(water_parameters());
+        let parameters = water_parameters();
         let assoc =
             Association::new_cross_association(&parameters, &parameters.association, 50, 1e-10);
         let t = 350.0;
diff --git a/src/epcsaft/parameters.rs b/src/epcsaft/parameters.rs
