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Use vapor_pressure method in dataset/estimator #27

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g-bauer merged 2 commits into from
Feb 18, 2022
Merged

Use vapor_pressure method in dataset/estimator #27

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66d2d56
Use vapor_pressure method in dataset/estimator
g-bauer Feb 18, 2022
17996b3
Remove Python object and py lifetime
g-bauer Feb 18, 2022
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21 changes: 21 additions & 0 deletions src/python/utils.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -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``.
///
Expand Down
20 changes: 5 additions & 15 deletions src/utils/dataset.rs
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Expand Up @@ -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};
Expand Down Expand Up @@ -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 {
Expand Down
7 changes: 6 additions & 1 deletion src/utils/estimator.rs
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Expand Up @@ -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;
Expand Down Expand Up @@ -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
Expand Down