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use super::SaftVRQMie;
use crate::hard_sphere::{FMTContribution, FMTVersion, HardSphereProperties, MonomerShape};
use crate::saftvrqmie::eos::SaftVRQMieOptions;
use crate::saftvrqmie::parameters::{SaftVRQMieParameters, SaftVRQMiePars};
use dispersion::AttractiveFunctional;
use feos_core::FeosResult;
use feos_derive::FunctionalContribution;
use feos_dft::adsorption::FluidParameters;
use feos_dft::solvation::PairPotential;
use feos_dft::{FunctionalContribution, HelmholtzEnergyFunctionalDyn, MoleculeShape};
use nalgebra::DVector;
use ndarray::{Array, Array1, Array2};
use non_additive_hs::NonAddHardSphereFunctional;
use num_dual::DualNum;
mod dispersion;
mod non_additive_hs;
impl SaftVRQMie {
/// SAFT-VRQ Mie model with default options and provided FMT version.
pub fn with_fmt_version(
parameters: SaftVRQMieParameters,
fmt_version: FMTVersion,
) -> FeosResult<Self> {
let options = SaftVRQMieOptions {
fmt_version,
..Default::default()
};
Self::with_options(parameters, options)
}
}
impl HelmholtzEnergyFunctionalDyn for SaftVRQMie {
type Contribution<'a> = SaftVRQMieFunctionalContribution<'a>;
fn contributions<'a>(&'a self) -> impl Iterator<Item = SaftVRQMieFunctionalContribution<'a>> {
let mut contributions = Vec::with_capacity(3);
// Hard sphere contribution
let hs = FMTContribution::new(&self.params, self.options.fmt_version);
contributions.push(hs.into());
// Non-additive hard-sphere contribution
if self.options.inc_nonadd_term {
let non_add_hs = NonAddHardSphereFunctional::new(&self.params);
contributions.push(non_add_hs.into());
}
// Dispersion
let att = AttractiveFunctional::new(&self.params);
contributions.push(att.into());
contributions.into_iter()
}
fn molecule_shape(&self) -> MoleculeShape<'_> {
MoleculeShape::NonSpherical(&self.params.m)
}
}
impl HardSphereProperties for SaftVRQMiePars {
fn monomer_shape<N: DualNum<f64>>(&self, _: N) -> MonomerShape<'_, N> {
MonomerShape::Spherical(self.m.len())
}
fn hs_diameter<D: DualNum<f64> + Copy>(&self, temperature: D) -> DVector<D> {
self.hs_diameter(temperature)
}
}
impl FluidParameters for SaftVRQMie {
fn epsilon_k_ff(&self) -> DVector<f64> {
self.params.epsilon_k.clone()
}
fn sigma_ff(&self) -> DVector<f64> {
self.params.sigma.clone()
}
}
impl PairPotential for SaftVRQMie {
fn pair_potential(&self, i: usize, r: &Array1<f64>, temperature: f64) -> Array2<f64> {
Array::from_shape_fn((self.params.m.len(), r.len()), |(j, k)| {
self.params.qmie_potential_ij(i, j, r[k], temperature)[0]
})
}
}
/// Individual contributions for the SAFT-VRQ Mie Helmholtz energy functional.
#[derive(FunctionalContribution)]
pub enum SaftVRQMieFunctionalContribution<'a> {
Fmt(FMTContribution<'a, SaftVRQMiePars>),
NonAddHardSphere(NonAddHardSphereFunctional<'a>),
Attractive(AttractiveFunctional<'a>),
}