Use vapor_pressure method in dataset/estimator (#27)

g-bauer · web-flow · commit 0b00458a0c08 · 2022-02-18T15:54:40.000+01:00
* Use vapor_pressure method in dataset/estimator

* Remove Python object and py lifetime
diff --git a/src/python/utils.rs b/src/python/utils.rs
@@ -296,6 +296,27 @@ macro_rules! impl_estimator {
                 Ok(self.0.cost(&eos.0)?.view().to_pyarray(py))
             }
 
+            /// Return the properties as computed by the
+            /// equation of state for each `DataSet`.
+            ///
+            /// Parameters
+            /// ----------
+            /// eos : PyEos
+            ///     The equation of state that is used.
+            ///
+            /// Returns
+            /// -------
+            /// List[SIArray1]
+            #[pyo3(text_signature = "($self, eos)")]
+            fn predict(&self, eos: &$py_eos) -> PyResult<Vec<PySIArray1>> {
+                Ok(self
+                    .0
+                    .predict(&eos.0)?
+                    .iter()
+                    .map(|d| PySIArray1(d))
+                    .collect())
+            }
+
             /// Return the relative difference between experimental data
             /// and prediction of the equation of state for each ``DataSet``.
             ///
diff --git a/src/utils/dataset.rs b/src/utils/dataset.rs
@@ -4,7 +4,7 @@
 //! other models.
 use crate::equation_of_state::{EquationOfState, MolarWeight};
 use crate::phase_equilibria::{PhaseEquilibrium, VLEOptions};
-use crate::state::{Contributions, DensityInitialization, State};
+use crate::state::{DensityInitialization, State};
 use crate::utils::estimator::FitError;
 use crate::EosUnit;
 use ndarray::{arr1, Array1};
@@ -157,21 +157,11 @@ impl<U: EosUnit, E: EquationOfState> DataSet<U, E> for VaporPressure<U> {
         for i in 0..self.datapoints {
             let t = self.temperature.get(i);
             if t < tc {
-                let state = PhaseEquilibrium::pure_t(
-                    eos,
-                    self.temperature.get(i),
-                    None,
-                    VLEOptions::default(),
-                );
-                if let Ok(s) = state {
-                    prediction
-                        .try_set(i, s.liquid().pressure(Contributions::Total))
-                        .unwrap();
+                if let Some(pvap) =
+                    PhaseEquilibrium::vapor_pressure(eos, self.temperature.get(i))[0]
+                {
+                    prediction.try_set(i, pvap).unwrap();
                 } else {
-                    println!(
-                        "Failed to compute vapor pressure, T = {}",
-                        self.temperature.get(i)
-                    );
                     prediction.try_set(i, f64::NAN * unit).unwrap();
                 }
             } else {
diff --git a/src/utils/estimator.rs b/src/utils/estimator.rs
@@ -4,7 +4,7 @@ use super::dataset::*;
 use crate::equation_of_state::EquationOfState;
 use crate::EosUnit;
 use ndarray::{arr1, concatenate, Array1, ArrayView1, Axis};
-use quantity::{QuantityError, QuantityScalar};
+use quantity::{QuantityArray1, QuantityError, QuantityScalar};
 use std::fmt;
 use std::fmt::Write;
 use std::num::ParseFloatError;
@@ -74,6 +74,11 @@ where
         }
     }
 
+    /// Returns the properties as computed by the equation of state for each `DataSet`.
+    pub fn predict(&self, eos: &Rc<E>) -> Result<Vec<QuantityArray1<U>>, FitError> {
+        self.data.iter().map(|d| d.predict(eos)).collect()
+    }
+
     /// Returns the relative difference for each `DataSet`.
     pub fn relative_difference(&self, eos: &Rc<E>) -> Result<Vec<Array1<f64>>, FitError> {
         self.data
