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use super::PlanarInterface;
use crate::functional::{HelmholtzEnergyFunctional, DFT};
use crate::solver::DFTSolver;
use feos_core::{EosUnit, PhaseEquilibrium, StateVec};
use ndarray::Array1;
use quantity::si::{SIArray1, SIArray2, SINumber, SIUnit};
const DEFAULT_GRID_POINTS: usize = 2048;
pub struct SurfaceTensionDiagram<F: HelmholtzEnergyFunctional> {
pub profiles: Vec<PlanarInterface<F>>,
}
#[allow(clippy::ptr_arg)]
impl<F: HelmholtzEnergyFunctional> SurfaceTensionDiagram<F> {
pub fn new(
dia: &Vec<PhaseEquilibrium<DFT<F>, 2>>,
init_densities: Option<bool>,
n_grid: Option<usize>,
l_grid: Option<SINumber>,
critical_temperature: Option<SINumber>,
fix_equimolar_surface: Option<bool>,
solver: Option<&DFTSolver>,
) -> Self {
let n_grid = n_grid.unwrap_or(DEFAULT_GRID_POINTS);
let mut profiles: Vec<PlanarInterface<F>> = Vec::with_capacity(dia.len());
for vle in dia.iter() {
let profile = if PhaseEquilibrium::is_trivial_solution(vle.vapor(), vle.liquid()) {
PlanarInterface::from_tanh(
vle,
10,
100.0 * SIUnit::reference_length(),
500.0 * SIUnit::reference_temperature(),
fix_equimolar_surface.unwrap_or(false),
)
} else {
if vle.vapor().eos.component_index().len() == 1 {
PlanarInterface::from_pdgt(vle, n_grid, false)
} else {
PlanarInterface::from_tanh(
vle,
n_grid,
l_grid.unwrap_or(100.0 * SIUnit::reference_length()),
critical_temperature.unwrap_or(500.0 * SIUnit::reference_temperature()),
fix_equimolar_surface.unwrap_or(false),
)
}
.map(|mut profile| {
if let Some(init) = profiles.last() {
if init.profile.density.shape() == profile.profile.density.shape() {
if let Some(scale) = init_densities {
profile.set_density_inplace(&init.profile.density, scale)
}
}
}
profile
})
}
.and_then(|profile| profile.solve(solver));
if let Ok(profile) = profile {
profiles.push(profile);
}
}
Self { profiles }
}
pub fn vapor(&self) -> StateVec<'_, DFT<F>> {
self.profiles.iter().map(|p| p.vle.vapor()).collect()
}
pub fn liquid(&self) -> StateVec<'_, DFT<F>> {
self.profiles.iter().map(|p| p.vle.liquid()).collect()
}
pub fn surface_tension(&mut self) -> SIArray1 {
SIArray1::from_shape_fn(self.profiles.len(), |i| {
self.profiles[i].surface_tension.unwrap()
})
}
pub fn relative_adsorption(&self) -> Vec<SIArray2> {
self.profiles
.iter()
.map(|planar_interf| planar_interf.relative_adsorption().unwrap())
.collect()
}
pub fn interfacial_enrichment(&self) -> Vec<Array1<f64>> {
self.profiles
.iter()
.map(|planar_interf| planar_interf.interfacial_enrichment().unwrap())
.collect()
}
pub fn interfacial_thickness(&self) -> SIArray1 {
self.profiles
.iter()
.map(|planar_interf| planar_interf.interfacial_thickness().unwrap())
.collect()
}
}