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liquid_density.rs
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144 lines (127 loc) · 3.9 KB
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use super::{DataSet, EstimatorError};
use feos_core::{
DensityInitialization, EosUnit, MolarWeight, PhaseEquilibrium, Residual, SolverOptions, State,
};
use ndarray::arr1;
use quantity::si::{SIArray1, SIUnit};
use std::collections::HashMap;
use std::sync::Arc;
/// Liquid mass density data as function of pressure and temperature.
#[derive(Clone)]
pub struct LiquidDensity {
/// mass density
pub target: SIArray1,
/// temperature
temperature: SIArray1,
/// pressure
pressure: SIArray1,
}
impl LiquidDensity {
/// A new data set for liquid densities with pressures and temperatures as input.
pub fn new(
target: SIArray1,
temperature: SIArray1,
pressure: SIArray1,
) -> Result<Self, EstimatorError> {
Ok(Self {
target,
temperature,
pressure,
})
}
/// Returns temperature of data points.
pub fn temperature(&self) -> SIArray1 {
self.temperature.clone()
}
/// Returns pressure of data points.
pub fn pressure(&self) -> SIArray1 {
self.pressure.clone()
}
}
impl<E: Residual + MolarWeight> DataSet<E> for LiquidDensity {
fn target(&self) -> &SIArray1 {
&self.target
}
fn target_str(&self) -> &str {
"liquid density"
}
fn input_str(&self) -> Vec<&str> {
vec!["temperature", "pressure"]
}
fn predict(&self, eos: &Arc<E>) -> Result<SIArray1, EstimatorError> {
let moles = arr1(&[1.0]) * SIUnit::reference_moles();
Ok(self
.temperature
.into_iter()
.zip(self.pressure.into_iter())
.map(|(t, p)| {
let state = State::new_npt(eos, t, p, &moles, DensityInitialization::Liquid);
if let Ok(s) = state {
s.mass_density()
} else {
f64::NAN * SIUnit::reference_mass() / SIUnit::reference_volume()
}
})
.collect())
}
fn get_input(&self) -> HashMap<String, SIArray1> {
let mut m = HashMap::with_capacity(2);
m.insert("temperature".to_owned(), self.temperature());
m.insert("pressure".to_owned(), self.pressure());
m
}
}
/// Store experimental data of liquid densities and compare to the equation of state.
#[derive(Clone)]
pub struct EquilibriumLiquidDensity {
pub target: SIArray1,
temperature: SIArray1,
solver_options: SolverOptions,
}
impl EquilibriumLiquidDensity {
/// A new data set for liquid densities with pressures and temperatures as input.
pub fn new(
target: SIArray1,
temperature: SIArray1,
vle_options: Option<SolverOptions>,
) -> Result<Self, EstimatorError> {
Ok(Self {
target,
temperature,
solver_options: vle_options.unwrap_or_default(),
})
}
/// Returns temperature of data points.
pub fn temperature(&self) -> SIArray1 {
self.temperature.clone()
}
}
impl<E: Residual + MolarWeight> DataSet<E> for EquilibriumLiquidDensity {
fn target(&self) -> &SIArray1 {
&self.target
}
fn target_str(&self) -> &str {
"equilibrium liquid density"
}
fn input_str(&self) -> Vec<&str> {
vec!["temperature"]
}
fn predict(&self, eos: &Arc<E>) -> Result<SIArray1, EstimatorError> {
Ok(self
.temperature
.into_iter()
.map(|t| {
if let Ok(state) = PhaseEquilibrium::pure(eos, t, None, self.solver_options) {
state.liquid().mass_density()
} else {
f64::NAN * SIUnit::reference_mass() / SIUnit::reference_volume()
}
})
.collect())
}
fn get_input(&self) -> HashMap<String, SIArray1> {
let mut m = HashMap::with_capacity(2);
m.insert("temperature".to_owned(), self.temperature());
m
}
}