-
Notifications
You must be signed in to change notification settings - Fork 30
Expand file tree
/
Copy paththermal_conductivity.rs
More file actions
94 lines (84 loc) · 2.64 KB
/
thermal_conductivity.rs
File metadata and controls
94 lines (84 loc) · 2.64 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
use super::{DataSet, EstimatorError};
use feos_core::{DensityInitialization, EntropyScaling, EosUnit, EquationOfState, State};
use ndarray::{arr1, Array1};
use quantity::si::{SIArray1, SIUnit};
use std::collections::HashMap;
use std::sync::Arc;
/// Store experimental thermal conductivity data.
#[derive(Clone)]
pub struct ThermalConductivity {
pub target: SIArray1,
temperature: SIArray1,
pressure: SIArray1,
}
impl ThermalConductivity {
/// Create a new data set for experimental thermal conductivity data.
pub fn new(
target: SIArray1,
temperature: SIArray1,
pressure: SIArray1,
) -> Result<Self, EstimatorError> {
Ok(Self {
target,
temperature,
pressure,
})
}
/// Return temperature.
pub fn temperature(&self) -> SIArray1 {
self.temperature.clone()
}
/// Return pressure.
pub fn pressure(&self) -> SIArray1 {
self.pressure.clone()
}
}
impl<E: EquationOfState + EntropyScaling> DataSet<E> for ThermalConductivity {
fn target(&self) -> &SIArray1 {
&self.target
}
fn target_str(&self) -> &str {
"thermal conductivity"
}
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();
let ts = self
.temperature
.to_reduced(SIUnit::reference_temperature())
.unwrap();
let ps = self
.pressure
.to_reduced(SIUnit::reference_pressure())
.unwrap();
let unit = SIUnit::reference_energy()
/ SIUnit::reference_time()
/ SIUnit::reference_temperature()
/ SIUnit::reference_length();
let res = ts
.iter()
.zip(ps.iter())
.map(|(&t, &p)| {
State::new_npt(
eos,
t * SIUnit::reference_temperature(),
p * SIUnit::reference_pressure(),
&moles,
DensityInitialization::None,
)?
.thermal_conductivity()?
.to_reduced(unit)
.map_err(EstimatorError::from)
})
.collect::<Result<Vec<f64>, EstimatorError>>();
Ok(Array1::from_vec(res?) * unit)
}
fn get_input(&self) -> HashMap<String, SIArray1> {
let mut m = HashMap::with_capacity(1);
m.insert("temperature".to_owned(), self.temperature());
m.insert("pressure".to_owned(), self.pressure());
m
}
}