Changelog added; commented blocks removed.

feos-org · prehner · Dec 1, 2022 · Oct 19, 2022 · Nov 29, 2022 · Dec 1, 2022
commit 2d048314f8d02226553de0775fa8a5e0dfeada25
diff --git a/feos-dft/CHANGELOG.md b/feos-dft/CHANGELOG.md
@@ -5,6 +5,9 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
 ## [Unreleased]
+### Added
+- `PlanarInterface` can now has methods for the calculation of the 90-10 interface thickness (`PlanarInterface::interfacial_thickness`), interfacial enrichtment (`PlanarInterface::interfacial_enrichment`), and the relative adsorption (`PlanarInterface::relative_adsorption`). 
+
 ### Changed
 - Added `Send` and `Sync` as supertraits to `HelmholtzEnergyFunctional` and all related traits. [#57](https://github.com/feos-org/feos/pull/57)
 - Renamed the `3d_dft` feature to `rayon` in accordance to the other feos crates. [#62](https://github.com/feos-org/feos/pull/62)

diff --git a/feos-dft/src/interface/mod.rs b/feos-dft/src/interface/mod.rs
@@ -204,8 +204,6 @@ impl<U: EosUnit, F: HelmholtzEnergyFunctional> PlanarInterface<U, F> {
 
         // Calculate the partial densities in the liquid and in the vapor phase
         for i in 0..s[0] {
-            // rho_l.try_set(i, self.profile.density.get((i, 0)) * m[i])?;
-            // rho_v.try_set(i, self.profile.density.get((i, s[1] - 1)) * m[i])?;
             rho_l.try_set(i, self.profile.density.get((i, 0)))?;
             rho_v.try_set(i, self.profile.density.get((i, s[1] - 1)))?;
         }
@@ -239,7 +237,7 @@ impl<U: EosUnit, F: HelmholtzEnergyFunctional> PlanarInterface<U, F> {
                 .index_axis(Axis_nd(0), i)
                 .iter()
                 .max_by(|&a, &b| a.total_cmp(b))
-                .unwrap())  // panics only of itertor is empty
+                .unwrap())  // panics only of iterator is empty
                 / rho_l[i].max(rho_v[i])
         });
 
@@ -280,10 +278,6 @@ impl<U: EosUnit, F: HelmholtzEnergyFunctional> PlanarInterface<U, F> {
         let rho_l = rho[0].max(rho[s[1] - 1]);
 
         if (rho_l - rho_v).abs() < 1.0e-10 {
-            // return Err(EosError::NotConverged(
-            //     "Densities in both phases are to similar for interface thickness calculation."
-            //         .to_string(),
-            // ));
             return Ok(0.0 * U::reference_length());
         }
 
@@ -293,7 +287,6 @@ impl<U: EosUnit, F: HelmholtzEnergyFunctional> PlanarInterface<U, F> {
 
         // Get indizes right of intersection between density profile and
         // constant density boundaries
-
         let index_upper_plus = if rho[0] >= rho[s[1] - 1] {
             rho.iter()
                 .enumerate()

diff --git a/feos-dft/src/python/interface/mod.rs b/feos-dft/src/python/interface/mod.rs
@@ -148,7 +148,6 @@ macro_rules! impl_planar_interface {
             ///
             #[pyo3(text_signature = "($self)")]
             fn interfacial_thickness(&self) -> PyResult<PySINumber> {
-                // let limits = (0.9, 0.1);
                 Ok(self.0.interfacial_thickness()?.into())
             }
         }

diff --git a/feos-dft/src/python/interface/surface_tension_diagram.rs b/feos-dft/src/python/interface/surface_tension_diagram.rs
@@ -88,7 +88,6 @@ macro_rules! impl_surface_tension_diagram {
 
             #[getter]
             pub fn interfacial_thickness(&self) -> PySIArray1 {
-                // let limits = (0.9, 0.1);
                 self.0.interfacial_thickness().into()
             }
         }