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state_creation.rs
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182 lines (167 loc) · 5.61 KB
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#![allow(clippy::type_complexity)]
use criterion::{Criterion, criterion_group, criterion_main};
use feos::core::{
Contributions, DensityInitialization, PhaseEquilibrium, Residual, State, TemperatureOrPressure,
parameter::IdentifierOption,
};
use feos::pcsaft::{PcSaft, PcSaftParameters};
use nalgebra::DVector;
use quantity::*;
/// Evaluate NPT constructor
fn npt<E: Residual>(
(eos, t, p, n, rho0): (
&E,
Temperature,
Pressure,
&Moles<DVector<f64>>,
DensityInitialization,
),
) {
State::new_npt(eos, t, p, n, Some(rho0)).unwrap();
}
/// Evaluate critical point constructor
fn critical_point<E: Residual>((eos, n): (&E, &DVector<f64>)) {
State::critical_point(eos, n, None, None, Default::default()).unwrap();
}
/// Evaluate critical point constructor for binary systems at given T or p
fn critical_point_binary<E: Residual, TP: TemperatureOrPressure>((eos, tp): (&E, TP)) {
State::critical_point_binary(eos, tp, None, None, None, Default::default()).unwrap();
}
/// VLE for pure substance for given temperature or pressure
fn pure<E: Residual, TP: TemperatureOrPressure>((eos, t_or_p): (&E, TP)) {
PhaseEquilibrium::pure(eos, t_or_p, None, Default::default()).unwrap();
}
/// Evaluate temperature, pressure flash.
fn tp_flash<E: Residual>((eos, t, p, feed): (&E, Temperature, Pressure, &Moles<DVector<f64>>)) {
PhaseEquilibrium::tp_flash(eos, t, p, feed, None, Default::default(), None).unwrap();
}
fn bubble_point<E: Residual>((eos, t, x): (&E, Temperature, &DVector<f64>)) {
PhaseEquilibrium::bubble_point(
eos,
t,
x,
None,
None,
(Default::default(), Default::default()),
)
.unwrap();
}
fn dew_point<E: Residual>((eos, t, y): (&E, Temperature, &DVector<f64>)) {
PhaseEquilibrium::dew_point(
eos,
t,
y,
None,
None,
(Default::default(), Default::default()),
)
.unwrap();
}
fn bench_states<E: Residual>(c: &mut Criterion, group_name: &str, eos: &E) {
let ncomponents = eos.components();
let x = DVector::from_element(ncomponents, 1.0 / ncomponents as f64);
let n = &x * 100.0 * MOL;
let crit = State::critical_point(eos, &x, None, None, Default::default()).unwrap();
let vle = if ncomponents == 1 {
PhaseEquilibrium::pure(eos, crit.temperature * 0.95, None, Default::default()).unwrap()
} else {
PhaseEquilibrium::tp_flash(
eos,
crit.temperature,
crit.pressure(Contributions::Total) * 0.95,
&crit.molefracs,
None,
Default::default(),
None,
)
.unwrap()
};
let mut group = c.benchmark_group(group_name);
group.bench_function("new_npt_liquid", |b| {
b.iter(|| {
npt((
eos,
vle.liquid().temperature,
vle.liquid().pressure(Contributions::Total) * 1.01,
&n,
DensityInitialization::Liquid,
))
})
});
group.bench_function("new_npt_vapor", |b| {
b.iter(|| {
npt((
eos,
vle.vapor().temperature,
vle.vapor().pressure(Contributions::Total) * 0.99,
&n,
DensityInitialization::Vapor,
))
})
});
group.bench_function("critical_point", |b| b.iter(|| critical_point((eos, &x))));
if ncomponents == 2 {
group.bench_function("critical_point_binary_t", |b| {
b.iter(|| critical_point_binary((eos, crit.temperature)))
});
group.bench_function("critical_point_binary_p", |b| {
b.iter(|| critical_point_binary((eos, crit.pressure(Contributions::Total))))
});
}
if ncomponents != 1 {
group.bench_function("tp_flash", |b| {
b.iter(|| {
tp_flash((
eos,
crit.temperature,
crit.pressure(Contributions::Total) * 0.99,
&n,
))
})
});
group.bench_function("bubble_point", |b| {
b.iter(|| bubble_point((eos, vle.liquid().temperature, &vle.liquid().molefracs)))
});
group.bench_function("dew_point", |b| {
b.iter(|| dew_point((eos, vle.vapor().temperature, &vle.vapor().molefracs)))
});
} else {
group.bench_function("pure_t", |b| {
b.iter(|| pure((eos, vle.vapor().temperature)))
});
group.bench_function("pure_p", |b| {
b.iter(|| pure((eos, vle.vapor().pressure(Contributions::Total))))
});
}
}
fn pcsaft(c: &mut Criterion) {
let parameters = PcSaftParameters::from_json(
vec!["methane"],
"../../parameters/pcsaft/gross2001.json",
None,
IdentifierOption::Name,
)
.unwrap();
let eos = PcSaft::new(parameters);
bench_states(c, "state_creation_pcsaft_methane", &&eos);
let parameters = PcSaftParameters::from_json(
vec!["methane", "ethane"],
"../../parameters/pcsaft/gross2001.json",
None,
IdentifierOption::Name,
)
.unwrap();
let eos = PcSaft::new(parameters);
bench_states(c, "state_creation_pcsaft_methane_ethane", &&eos);
let parameters = PcSaftParameters::from_json(
vec!["methane", "ethane", "propane"],
"../../parameters/pcsaft/gross2001.json",
None,
IdentifierOption::Name,
)
.unwrap();
let eos = PcSaft::new(parameters);
bench_states(c, "state_creation_pcsaft_methane_ethane_propane", &&eos);
}
criterion_group!(bench, pcsaft);
criterion_main!(bench);