Add binary datasets

Cargo.toml

@@ -66,7 +66,7 @@ pets = []
 saftvrqmie = []
 rayon = ["dep:rayon", "ndarray/rayon", "feos-core/rayon", "feos-dft?/rayon"]
 python = ["pyo3", "numpy", "quantity/python", "feos-core/python", "feos-dft?/python", "rayon"]
-all_models = ["dft", "pcsaft", "gc_pcsaft", "uvtheory", "pets", "saftvrqmie"]
+all_models = ["dft", "estimator", "pcsaft", "gc_pcsaft", "uvtheory", "pets", "saftvrqmie"]
 
 [[bench]]
 name = "state_properties"

feos-core/src/phase_equilibria/bubble_dew.rs

@@ -30,17 +30,15 @@ pub trait TemperatureOrPressure: Copy {
 
     fn temperature_pressure(&self, tp_init: Self::Other) -> (Temperature<f64>, Pressure<f64>);
 
-    fn pressure_temperature<E: Residual>(state: &State<E>) -> Self::Other;
+    fn from_state<E: Residual>(state: &State<E>) -> Self::Other;
 
     fn linspace(
         &self,
         start: Self::Other,
         end: Self::Other,
         n: usize,
     ) -> (Temperature<Array1<f64>>, Pressure<Array1<f64>>);
-}
 
-pub trait BubbleDewSpecification: TemperatureOrPressure {
     fn bubble_dew_point<E: Residual>(
         eos: &Arc<E>,
         tp_spec: Self,
@@ -76,7 +74,7 @@ impl TemperatureOrPressure for Temperature<f64> {
         (*self, tp_init)
     }
 
-    fn pressure_temperature<E: Residual>(state: &State<E>) -> Self::Other {
+    fn from_state<E: Residual>(state: &State<E>) -> Self::Other {
         state.pressure(Contributions::Total)
     }
 
@@ -91,9 +89,7 @@ impl TemperatureOrPressure for Temperature<f64> {
             Pressure::linspace(start, end, n),
         )
     }
-}
 
-impl BubbleDewSpecification for Temperature<f64> {
     fn bubble_dew_point<E: Residual>(
         eos: &Arc<E>,
         temperature: Self,
@@ -270,7 +266,7 @@ impl TemperatureOrPressure for Quantity<f64, SIUnit<N2, N1, P1, Z0, Z0, Z0, Z0>>
         (tp_init, *self)
     }
 
-    fn pressure_temperature<E: Residual>(state: &State<E>) -> Self::Other {
+    fn from_state<E: Residual>(state: &State<E>) -> Self::Other {
         state.temperature
     }
 
@@ -285,9 +281,7 @@ impl TemperatureOrPressure for Quantity<f64, SIUnit<N2, N1, P1, Z0, Z0, Z0, Z0>>
             Pressure::linspace(*self, *self, n),
         )
     }
-}
 
-impl BubbleDewSpecification for Quantity<f64, SIUnit<N2, N1, P1, Z0, Z0, Z0, Z0>> {
     fn bubble_dew_point<E: Residual>(
         eos: &Arc<E>,
         pressure: Self,
@@ -451,7 +445,7 @@ impl BubbleDewSpecification for Quantity<f64, SIUnit<N2, N1, P1, Z0, Z0, Z0, Z0>
 impl<E: Residual> PhaseEquilibrium<E, 2> {
     /// Calculate a phase equilibrium for a given temperature
     /// or pressure and composition of the liquid phase.
-    pub fn bubble_point<TP: BubbleDewSpecification>(
+    pub fn bubble_point<TP: TemperatureOrPressure>(
         eos: &Arc<E>,
         temperature_or_pressure: TP,
         liquid_molefracs: &Array1<f64>,
@@ -472,7 +466,7 @@ impl<E: Residual> PhaseEquilibrium<E, 2> {
 
     /// Calculate a phase equilibrium for a given temperature
     /// or pressure and composition of the vapor phase.
-    pub fn dew_point<TP: BubbleDewSpecification>(
+    pub fn dew_point<TP: TemperatureOrPressure>(
         eos: &Arc<E>,
         temperature_or_pressure: TP,
         vapor_molefracs: &Array1<f64>,
@@ -491,7 +485,7 @@ impl<E: Residual> PhaseEquilibrium<E, 2> {
         )
     }
 
-    pub(super) fn bubble_dew_point<TP: BubbleDewSpecification>(
+    pub(super) fn bubble_dew_point<TP: TemperatureOrPressure>(
         eos: &Arc<E>,
         tp_spec: TP,
         tp_init: Option<TP::Other>,
@@ -511,7 +505,7 @@ impl<E: Residual> PhaseEquilibrium<E, 2> {
         )
     }
 
-    fn iterate_bubble_dew<TP: BubbleDewSpecification>(
+    fn iterate_bubble_dew<TP: TemperatureOrPressure>(
         eos: &Arc<E>,
         tp_spec: TP,
         tp_init: TP::Other,
@@ -659,7 +653,7 @@ fn starting_x2_dew<E: Residual>(
     Ok([vapor_state, liquid_state])
 }
 
-fn bubble_dew<E: Residual, TP: BubbleDewSpecification>(
+fn bubble_dew<E: Residual, TP: TemperatureOrPressure>(
     tp_spec: TP,
     mut var_tp: TP::Other,
     mut state1: State<E>,

feos-core/src/phase_equilibria/phase_diagram_binary.rs

@@ -1,4 +1,4 @@
-use super::bubble_dew::{BubbleDewSpecification, TemperatureOrPressure};
+use super::bubble_dew::TemperatureOrPressure;
 use super::{PhaseDiagram, PhaseEquilibrium};
 use crate::equation_of_state::Residual;
 use crate::errors::{EosError, EosResult};
@@ -18,7 +18,7 @@ impl<E: Residual> PhaseDiagram<E, 2> {
     /// If a heteroazeotrope occurs and the composition of the liquid
     /// phases are known, they can be passed as `x_lle` to avoid
     /// the calculation of unstable branches.
-    pub fn binary_vle<TP: BubbleDewSpecification>(
+    pub fn binary_vle<TP: TemperatureOrPressure>(
         eos: &Arc<E>,
         temperature_or_pressure: TP,
         npoints: Option<usize>,
@@ -103,7 +103,7 @@ impl<E: Residual> PhaseDiagram<E, 2> {
     }
 
     #[allow(clippy::type_complexity)]
-    fn calculate_vlle<TP: BubbleDewSpecification>(
+    fn calculate_vlle<TP: TemperatureOrPressure>(
         eos: &Arc<E>,
         tp: TP,
         npoints: usize,
@@ -178,7 +178,7 @@ impl<E: Residual> PhaseDiagram<E, 2> {
     }
 }
 
-fn iterate_vle<E: Residual, TP: BubbleDewSpecification>(
+fn iterate_vle<E: Residual, TP: TemperatureOrPressure>(
     eos: &Arc<E>,
     tp: TP,
     x_lim: &[f64],
@@ -197,7 +197,7 @@ fn iterate_vle<E: Residual, TP: BubbleDewSpecification>(
         x.slice(s![1..])
     };
 
-    let tp_0 = Some(TP::pressure_temperature(vle_0.vapor()));
+    let tp_0 = Some(TP::from_state(vle_0.vapor()));
     let mut tp_old = tp_0;
     let mut y_old = None;
     vle_vec.push(vle_0);
@@ -218,7 +218,7 @@ fn iterate_vle<E: Residual, TP: BubbleDewSpecification>(
             } else {
                 vle.liquid().molefracs.clone()
             });
-            tp_old = Some(TP::pressure_temperature(vle.vapor()));
+            tp_old = Some(TP::from_state(vle.vapor()));
             vle_vec.push(vle.clone());
         } else {
             y_old = None;
@@ -245,7 +245,7 @@ impl<E: Residual> PhaseDiagram<E, 2> {
     ///
     /// The `x_lle` parameter is used as initial values for the calculation
     /// of the heteroazeotrope.
-    pub fn binary_vlle<TP: BubbleDewSpecification>(
+    pub fn binary_vlle<TP: TemperatureOrPressure>(
         eos: &Arc<E>,
         temperature_or_pressure: TP,
         x_lle: (f64, f64),
@@ -288,7 +288,7 @@ impl<E: Residual> PhaseDiagram<E, 2> {
         // calculate liquid liquid equilibrium
         let lle = tp_lim_lle
             .map(|tp_lim| {
-                let tp_hetero = TP::pressure_temperature(vlle.vapor());
+                let tp_hetero = TP::from_state(vlle.vapor());
                 let x_feed = 0.5 * (x_hetero.0 + x_hetero.1);
                 let feed = Moles::from_reduced(arr1(&[x_feed, 1.0 - x_feed]));
                 PhaseDiagram::lle(