use StateVec in SurfaceTensionDiagram

feos-org · prehner · Apr 12, 2022 · Mar 9, 2022 · Mar 10, 2022 · Mar 10, 2022
commit c71605e42d5087de02e0ea76450e13514ab72f7d
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -8,9 +8,10 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ## [0.2.0] - 2022-03-??
 ### Changed
-- Renamed `AxisGeometry` to `Geometry`.
-- Removed `PyGeometry` and `PyFMTVersion` in favor of a simpler implementation using `PyO3`'s new `#[pyclass]` for fieldless enums feature.
-- `DFTSolver` now uses `Verbosity` instead of a `bool` to control its output.
+- Renamed `AxisGeometry` to `Geometry`. [#19](https://github.com/feos-org/feos-dft/pull/19)
+- Removed `PyGeometry` and `PyFMTVersion` in favor of a simpler implementation using `PyO3`'s new `#[pyclass]` for fieldless enums feature. [#19](https://github.com/feos-org/feos-dft/pull/19)
+- `DFTSolver` now uses `Verbosity` instead of a `bool` to control its output. [#19](https://github.com/feos-org/feos-dft/pull/19)
+- `SurfaceTensionDiagram` now uses the new `StateVec` struct to access properties of the bulk phases. [#19](https://github.com/feos-org/feos-dft/pull/19)
 
 ### Packaging
 - Updated `pyo3` and `numpy` dependencies to 0.16.

diff --git a/Cargo.toml b/Cargo.toml
@@ -17,7 +17,7 @@ rustdoc-args = [ "--html-in-header", "./docs-header.html" ]
 
 [dependencies]
 quantity = { version = "0.5", features = ["linalg"] }
-feos-core = { git = "https://github.com/feos-org/feos-core" }
+feos-core = { git = "https://github.com/feos-org/feos-core", branch = "state_vec" }
 num-dual = "0.5"
 ndarray = { version = "0.15", features = ["serde", "rayon"] }
 ndarray-stats = "0.5"

diff --git a/build_wheel/Cargo.toml b/build_wheel/Cargo.toml
@@ -9,7 +9,7 @@ crate-type = ["cdylib"]
 
 [dependencies]
 quantity = "0.5"
-feos-core = { git = "https://github.com/feos-org/feos-core" }
+feos-core = { git = "https://github.com/feos-org/feos-core", branch = "state_vec" }
 feos-dft = { path = "..", features = ["python"] }
 pyo3 = { version = "0.16", features = ["extension-module", "abi3", "abi3-py37"] }
 numpy = "0.16"
diff --git a/src/interface/surface_tension_diagram.rs b/src/interface/surface_tension_diagram.rs
@@ -1,8 +1,7 @@
 use super::PlanarInterface;
 use crate::functional::{HelmholtzEnergyFunctional, DFT};
 use crate::solver::DFTSolver;
-use feos_core::{Contributions, EosUnit, EquationOfState, PhaseEquilibrium};
-use ndarray::Array1;
+use feos_core::{EosUnit, PhaseEquilibrium, StateVec};
 use quantity::{QuantityArray1, QuantityScalar};
 
 const DEFAULT_GRID_POINTS: usize = 2048;
@@ -64,40 +63,12 @@ impl<U: EosUnit, F: HelmholtzEnergyFunctional> SurfaceTensionDiagram<U, F> {
         Self { profiles }
     }
 
-    pub fn temperature(&self) -> QuantityArray1<U> {
-        QuantityArray1::from_shape_fn(self.profiles.len(), |i| {
-            self.profiles[i].profile.temperature
-        })
-    }
-
-    pub fn pressure(&self) -> QuantityArray1<U> {
-        QuantityArray1::from_shape_fn(self.profiles.len(), |i| {
-            self.profiles[i].vle.vapor().pressure(Contributions::Total)
-        })
+    pub fn vapor(&self) -> StateVec<'_, U, DFT<F>> {
+        self.profiles.iter().map(|p| p.vle.vapor()).collect()
     }
 
-    pub fn vapor_molefracs(&self) -> Array1<f64> {
-        let mut x: Array1<f64> = self
-            .profiles
-            .iter()
-            .map(|p| p.vle.vapor().molefracs[0])
-            .collect();
-        if self.profiles[0].vle.vapor().eos.components() == 1 {
-            x[0] = 0.0;
-        }
-        x
-    }
-
-    pub fn liquid_molefracs(&self) -> Array1<f64> {
-        let mut x: Array1<f64> = self
-            .profiles
-            .iter()
-            .map(|p| p.vle.liquid().molefracs[0])
-            .collect();
-        if self.profiles[0].vle.liquid().eos.components() == 1 {
-            x[0] = 0.0;
-        }
-        x
+    pub fn liquid(&self) -> StateVec<'_, U, DFT<F>> {
+        self.profiles.iter().map(|p| p.vle.liquid()).collect()
     }
 
     pub fn surface_tension(&mut self) -> QuantityArray1<U> {