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
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132

use crate::{
    si::{Diffusivity, MolarWeight, Moles, Temperature, ThermalConductivity, Viscosity, Volume},
    EosResult,
};
use ndarray::Array1;
use std::sync::Arc;

mod helmholtz_energy;
mod ideal_gas;
mod residual;

pub use helmholtz_energy::{HelmholtzEnergy, HelmholtzEnergyDual};
pub use ideal_gas::{DeBroglieWavelength, DeBroglieWavelengthDual, IdealGas};
pub use residual::{EntropyScaling, NoResidual, Residual};

/// The number of components that the model is initialized for.
pub trait Components {
    /// Return the number of components of the model.
    fn components(&self) -> usize;

    /// Return a model consisting of the components
    /// contained in component_list.
    fn subset(&self, component_list: &[usize]) -> Self;
}

/// An equation of state consisting of an ideal gas model
/// and a residual Helmholtz energy model.
#[derive(Clone)]
pub struct EquationOfState<I, R> {
    pub ideal_gas: Arc<I>,
    pub residual: Arc<R>,
}

impl<I, R> EquationOfState<I, R> {
    /// Return a new [EquationOfState] with the given ideal gas
    /// and residual models.
    pub fn new(ideal_gas: Arc<I>, residual: Arc<R>) -> Self {
        Self {
            ideal_gas,
            residual,
        }
    }
}

impl<I: IdealGas> EquationOfState<I, NoResidual> {
    /// Return a new [EquationOfState] that only consists of
    /// an ideal gas models.
    pub fn ideal_gas(ideal_gas: Arc<I>) -> Self {
        let residual = Arc::new(NoResidual(ideal_gas.components()));
        Self {
            ideal_gas,
            residual,
        }
    }
}

impl<I: Components, R: Components> Components for EquationOfState<I, R> {
    fn components(&self) -> usize {
        assert_eq!(
            self.residual.components(),
            self.ideal_gas.components(),
            "residual and ideal gas model differ in the number of components"
        );
        self.residual.components()
    }

    fn subset(&self, component_list: &[usize]) -> Self {
        Self::new(
            Arc::new(self.ideal_gas.subset(component_list)),
            Arc::new(self.residual.subset(component_list)),
        )
    }
}

impl<I: IdealGas, R: Components + Sync + Send> IdealGas for EquationOfState<I, R> {
    fn ideal_gas_model(&self) -> &dyn DeBroglieWavelength {
        self.ideal_gas.ideal_gas_model()
    }
}

impl<I: IdealGas, R: Residual> Residual for EquationOfState<I, R> {
    fn compute_max_density(&self, moles: &Array1<f64>) -> f64 {
        self.residual.compute_max_density(moles)
    }

    fn contributions(&self) -> &[Box<dyn HelmholtzEnergy>] {
        self.residual.contributions()
    }

    fn molar_weight(&self) -> MolarWeight<Array1<f64>> {
        self.residual.molar_weight()
    }
}

impl<I: IdealGas, R: Residual + EntropyScaling> EntropyScaling for EquationOfState<I, R> {
    fn viscosity_reference(
        &self,
        temperature: Temperature,
        volume: Volume,
        moles: &Moles<Array1<f64>>,
    ) -> EosResult<Viscosity> {
        self.residual
            .viscosity_reference(temperature, volume, moles)
    }
    fn viscosity_correlation(&self, s_res: f64, x: &Array1<f64>) -> EosResult<f64> {
        self.residual.viscosity_correlation(s_res, x)
    }
    fn diffusion_reference(
        &self,
        temperature: Temperature,
        volume: Volume,
        moles: &Moles<Array1<f64>>,
    ) -> EosResult<Diffusivity> {
        self.residual
            .diffusion_reference(temperature, volume, moles)
    }
    fn diffusion_correlation(&self, s_res: f64, x: &Array1<f64>) -> EosResult<f64> {
        self.residual.diffusion_correlation(s_res, x)
    }
    fn thermal_conductivity_reference(
        &self,
        temperature: Temperature,
        volume: Volume,
        moles: &Moles<Array1<f64>>,
    ) -> EosResult<ThermalConductivity> {
        self.residual
            .thermal_conductivity_reference(temperature, volume, moles)
    }
    fn thermal_conductivity_correlation(&self, s_res: f64, x: &Array1<f64>) -> EosResult<f64> {
        self.residual.thermal_conductivity_correlation(s_res, x)
    }
}