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Make f64 the default inner type for all quantities #186

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Sep 4, 2023
Merged

Make f64 the default inner type for all quantities #186

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17 changes: 5 additions & 12 deletions benches/state_creation.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -13,8 +13,8 @@ use std::sync::Arc;
fn npt<E: Residual>(
(eos, t, p, n, rho0): (
&Arc<E>,
Temperature<f64>,
Pressure<f64>,
Temperature,
Pressure,
&Moles<Array1<f64>>,
DensityInitialization,
),
Expand Down Expand Up @@ -44,18 +44,11 @@ where
}

/// Evaluate temperature, pressure flash.
fn tp_flash<E: Residual>(
(eos, t, p, feed): (
&Arc<E>,
Temperature<f64>,
Pressure<f64>,
&Moles<Array1<f64>>,
),
) {
fn tp_flash<E: Residual>((eos, t, p, feed): (&Arc<E>, Temperature, Pressure, &Moles<Array1<f64>>)) {
PhaseEquilibrium::tp_flash(eos, t, p, feed, None, Default::default(), None).unwrap();
}

fn bubble_point<E: Residual>((eos, t, x): (&Arc<E>, Temperature<f64>, &Array1<f64>)) {
fn bubble_point<E: Residual>((eos, t, x): (&Arc<E>, Temperature, &Array1<f64>)) {
PhaseEquilibrium::bubble_point(
eos,
t,
Expand All @@ -67,7 +60,7 @@ fn bubble_point<E: Residual>((eos, t, x): (&Arc<E>, Temperature<f64>, &Array1<f6
.unwrap();
}

fn dew_point<E: Residual>((eos, t, y): (&Arc<E>, Temperature<f64>, &Array1<f64>)) {
fn dew_point<E: Residual>((eos, t, y): (&Arc<E>, Temperature, &Array1<f64>)) {
PhaseEquilibrium::dew_point(
eos,
t,
Expand Down
12 changes: 3 additions & 9 deletions benches/state_properties.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -18,8 +18,8 @@ fn property<E: Residual, T, F: Fn(&State<E>, Contributions) -> T>(
(eos, property, t, v, n, contributions): (
&Arc<E>,
F,
Temperature<f64>,
Volume<f64>,
Temperature,
Volume,
&Moles<Array1<f64>>,
Contributions,
),
Expand All @@ -31,13 +31,7 @@ fn property<E: Residual, T, F: Fn(&State<E>, Contributions) -> T>(
/// Evaluate a property with of a state given the EoS, the property to compute,
/// temperature, volume, moles.
fn property_no_contributions<E: Residual, T, F: Fn(&State<E>) -> T>(
(eos, property, t, v, n): (
&Arc<E>,
F,
Temperature<f64>,
Volume<f64>,
&Moles<Array1<f64>>,
),
(eos, property, t, v, n): (&Arc<E>, F, Temperature, Volume, &Moles<Array1<f64>>),
) -> T {
let state = State::new_nvt(eos, t, v, n).unwrap();
property(&state)
Expand Down
12 changes: 6 additions & 6 deletions feos-core/src/density_iteration.rs
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Expand Up @@ -7,10 +7,10 @@ use std::sync::Arc;

pub fn density_iteration<E: Residual>(
eos: &Arc<E>,
temperature: Temperature<f64>,
pressure: Pressure<f64>,
temperature: Temperature,
pressure: Pressure,
moles: &Moles<Array1<f64>>,
initial_density: Density<f64>,
initial_density: Density,
) -> EosResult<State<E>> {
let maxdensity = eos.max_density(Some(moles))?;
let (abstol, reltol) = (1e-12, 1e-14);
Expand Down Expand Up @@ -137,10 +137,10 @@ pub fn density_iteration<E: Residual>(

fn pressure_spinodal<E: Residual>(
eos: &Arc<E>,
temperature: Temperature<f64>,
rho_init: Density<f64>,
temperature: Temperature,
rho_init: Density,
moles: &Moles<Array1<f64>>,
) -> EosResult<(Pressure<f64>, Density<f64>)> {
) -> EosResult<(Pressure, Density)> {
let maxiter = 30;
let abstol = 1e-8;

Expand Down
18 changes: 9 additions & 9 deletions feos-core/src/equation_of_state/mod.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -83,10 +83,10 @@ impl<I: IdealGas, R: Residual> Residual for EquationOfState<I, R> {
impl<I: IdealGas, R: Residual + EntropyScaling> EntropyScaling for EquationOfState<I, R> {
fn viscosity_reference(
&self,
temperature: Temperature<f64>,
volume: Volume<f64>,
temperature: Temperature,
volume: Volume,
moles: &Moles<Array1<f64>>,
) -> EosResult<Viscosity<f64>> {
) -> EosResult<Viscosity> {
self.residual
.viscosity_reference(temperature, volume, moles)
}
Expand All @@ -95,10 +95,10 @@ impl<I: IdealGas, R: Residual + EntropyScaling> EntropyScaling for EquationOfSta
}
fn diffusion_reference(
&self,
temperature: Temperature<f64>,
volume: Volume<f64>,
temperature: Temperature,
volume: Volume,
moles: &Moles<Array1<f64>>,
) -> EosResult<Diffusivity<f64>> {
) -> EosResult<Diffusivity> {
self.residual
.diffusion_reference(temperature, volume, moles)
}
Expand All @@ -107,10 +107,10 @@ impl<I: IdealGas, R: Residual + EntropyScaling> EntropyScaling for EquationOfSta
}
fn thermal_conductivity_reference(
&self,
temperature: Temperature<f64>,
volume: Volume<f64>,
temperature: Temperature,
volume: Volume,
moles: &Moles<Array1<f64>>,
) -> EosResult<ThermalConductivity<f64>> {
) -> EosResult<ThermalConductivity> {
self.residual
.thermal_conductivity_reference(temperature, volume, moles)
}
Expand Down
38 changes: 18 additions & 20 deletions feos-core/src/equation_of_state/residual.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -77,17 +77,17 @@ pub trait Residual: Components + Send + Sync {
/// equilibria and other iterations. It is not explicitly meant to
/// be a mathematical limit for the density (if those exist in the
/// equation of state anyways).
fn max_density(&self, moles: Option<&Moles<Array1<f64>>>) -> EosResult<Density<f64>> {
fn max_density(&self, moles: Option<&Moles<Array1<f64>>>) -> EosResult<Density> {
let mr = self.validate_moles(moles)?.to_reduced();
Ok(Density::from_reduced(self.compute_max_density(&mr)))
}

/// Calculate the second virial coefficient $B(T)$
fn second_virial_coefficient(
&self,
temperature: Temperature<f64>,
temperature: Temperature,
moles: Option<&Moles<Array1<f64>>>,
) -> EosResult<<f64 as Div<Density<f64>>>::Output> {
) -> EosResult<<f64 as Div<Density>>::Output> {
let mr = self.validate_moles(moles)?;
let x = (&mr / mr.sum()).into_value();
let mut rho = HyperDual64::zero();
Expand All @@ -104,9 +104,9 @@ pub trait Residual: Components + Send + Sync {
#[allow(clippy::type_complexity)]
fn third_virial_coefficient(
&self,
temperature: Temperature<f64>,
temperature: Temperature,
moles: Option<&Moles<Array1<f64>>>,
) -> EosResult<<<f64 as Div<Density<f64>>>::Output as Div<Density<f64>>>::Output> {
) -> EosResult<<<f64 as Div<Density>>::Output as Div<Density>>::Output> {
let mr = self.validate_moles(moles)?;
let x = (&mr / mr.sum()).into_value();
let rho = Dual3_64::zero().derivative();
Expand All @@ -119,9 +119,9 @@ pub trait Residual: Components + Send + Sync {
#[allow(clippy::type_complexity)]
fn second_virial_coefficient_temperature_derivative(
&self,
temperature: Temperature<f64>,
temperature: Temperature,
moles: Option<&Moles<Array1<f64>>>,
) -> EosResult<<<f64 as Div<Density<f64>>>::Output as Div<Temperature<f64>>>::Output> {
) -> EosResult<<<f64 as Div<Density>>::Output as Div<Temperature>>::Output> {
let mr = self.validate_moles(moles)?;
let x = (&mr / mr.sum()).into_value();
let mut rho = HyperDual::zero();
Expand All @@ -138,12 +138,10 @@ pub trait Residual: Components + Send + Sync {
#[allow(clippy::type_complexity)]
fn third_virial_coefficient_temperature_derivative(
&self,
temperature: Temperature<f64>,
temperature: Temperature,
moles: Option<&Moles<Array1<f64>>>,
) -> EosResult<
<<<f64 as Div<Density<f64>>>::Output as Div<Density<f64>>>::Output as Div<
Temperature<f64>,
>>::Output,
<<<f64 as Div<Density>>::Output as Div<Density>>::Output as Div<Temperature>>::Output,
> {
let mr = self.validate_moles(moles)?;
let x = (&mr / mr.sum()).into_value();
Expand All @@ -160,23 +158,23 @@ pub trait Residual: Components + Send + Sync {
pub trait EntropyScaling {
fn viscosity_reference(
&self,
temperature: Temperature<f64>,
volume: Volume<f64>,
temperature: Temperature,
volume: Volume,
moles: &Moles<Array1<f64>>,
) -> EosResult<Viscosity<f64>>;
) -> EosResult<Viscosity>;
fn viscosity_correlation(&self, s_res: f64, x: &Array1<f64>) -> EosResult<f64>;
fn diffusion_reference(
&self,
temperature: Temperature<f64>,
volume: Volume<f64>,
temperature: Temperature,
volume: Volume,
moles: &Moles<Array1<f64>>,
) -> EosResult<Diffusivity<f64>>;
) -> EosResult<Diffusivity>;
fn diffusion_correlation(&self, s_res: f64, x: &Array1<f64>) -> EosResult<f64>;
fn thermal_conductivity_reference(
&self,
temperature: Temperature<f64>,
volume: Volume<f64>,
temperature: Temperature,
volume: Volume,
moles: &Moles<Array1<f64>>,
) -> EosResult<ThermalConductivity<f64>>;
) -> EosResult<ThermalConductivity>;
fn thermal_conductivity_correlation(&self, s_res: f64, x: &Array1<f64>) -> EosResult<f64>;
}
4 changes: 2 additions & 2 deletions feos-core/src/joback.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -165,9 +165,9 @@ impl Joback {
/// Directly calculates the molar ideal gas heat capacity from the Joback model.
pub fn molar_isobaric_heat_capacity(
&self,
temperature: Temperature<f64>,
temperature: Temperature,
molefracs: &Array1<f64>,
) -> EosResult<MolarEntropy<f64>> {
) -> EosResult<MolarEntropy> {
let t = temperature.to_reduced();
let p = &self.parameters;
let c_p = (molefracs
Expand Down
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