Remove unit generics

CHANGELOG.md

@@ -16,6 +16,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - Export `EosVariant` and `FunctionalVariant` directly in the crate root instead of their own modules. [#62](https://github.com/feos-org/feos/pull/62)
 - Changed constructors `VaporPressure::new` and `DataSet.vapor_pressure` (Python) to take a new optional argument `critical_temperature`. [#86](https://github.com/feos-org/feos/pull/86)
 - The limitations of the homo gc method for PC-SAFT are enforced more strictly. [#88](https://github.com/feos-org/feos/pull/88)
+- Removed generics for units in all structs and traits in favor of static SI units. [#115](https://github.com/feos-org/feos/pull/115)
 
 ## [0.3.0] - 2022-09-14
 - Major restructuring of the entire `feos` project. All individual models are reunited in the `feos` crate. `feos-core` and `feos-dft` still live as individual crates within the `feos` workspace.

benches/dual_numbers.rs

@@ -18,7 +18,7 @@ use std::sync::Arc;
 /// - temperature is 80% of critical temperature,
 /// - volume is critical volume,
 /// - molefracs (or moles) for equimolar mixture.
-fn state_pcsaft(parameters: PcSaftParameters) -> State<SIUnit, PcSaft> {
+fn state_pcsaft(parameters: PcSaftParameters) -> State<PcSaft> {
  let n = parameters.pure_records.len();
  let eos = Arc::new(PcSaft::new(Arc::new(parameters)));
  let moles = Array::from_elem(n, 1.0 / n as f64) * 10.0 * MOL;
@@ -36,11 +36,7 @@ where
 }
 
 /// Benchmark for evaluation of the Helmholtz energy for different dual number types.
-fn bench_dual_numbers<E: EquationOfState>(
- c: &mut Criterion,
- group_name: &str,
- state: State<SIUnit, E>,
-) {
+fn bench_dual_numbers<E: EquationOfState>(c: &mut Criterion, group_name: &str, state: State<E>) {
  let mut group = c.benchmark_group(group_name);
  group.bench_function("a_f64", |b| {
  b.iter(|| a_res((&state.eos, &state.derive0())))

benches/state_creation.rs

@@ -15,7 +15,7 @@ fn npt<E: EquationOfState>(
  SINumber,
  SINumber,
  &SIArray1,
- DensityInitialization<SIUnit>,
+ DensityInitialization,
  ),
 ) {
  State::new_npt(eos, t, p, n, rho0).unwrap();

benches/state_properties.rs

@@ -8,11 +8,11 @@ use ndarray::arr1;
 use quantity::si::*;
 use std::sync::Arc;
 
-type S = State<SIUnit, PcSaft>;
+type S = State<PcSaft>;
 
 /// Evaluate a property of a state given the EoS, the property to compute,
 /// temperature, volume, moles, and the contributions to consider.
-fn property<E: EquationOfState, T, F: Fn(&State<SIUnit, E>, Contributions) -> T>(
+fn property<E: EquationOfState, T, F: Fn(&State<E>, Contributions) -> T>(
  (eos, property, t, v, n, contributions): (
  &Arc<E>,
  F,
@@ -28,7 +28,7 @@ fn property<E: EquationOfState, T, F: Fn(&State<SIUnit, 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: EquationOfState, T, F: Fn(&State<SIUnit, E>) -> T>(
+fn property_no_contributions<E: EquationOfState, T, F: Fn(&State<E>) -> T>(
  (eos, property, t, v, n): (&Arc<E>, F, SINumber, SINumber, &SIArray1),
 ) -> T {
  let state = State::new_nvt(eos, t, v, n).unwrap();

feos-core/CHANGELOG.md

@@ -10,6 +10,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - Added `StateVec::moles` getter. [#113](https://github.com/feos-org/feos/pull/113)
 - Added public constructors `PhaseDiagram::new` and `StateVec::new` that allow the creation of the respective structs from a list of `PhaseEquilibrium`s or `State`s in Rust and Python. [#113](https://github.com/feos-org/feos/pull/113)
 - Added new variant `EosError::Error` which allows dispatching generic errors that are not covered by the existing variants. [#98](https://github.com/feos-org/feos/pull/98)
+- Removed generics for units in all structs and traits in favor of static SI units. [#115](https://github.com/feos-org/feos/pull/115)
 
 ### Changed
 - Added `Sync` and `Send` as supertraits to `EquationOfState`. [#57](https://github.com/feos-org/feos/pull/57)

feos-core/src/cubic.rs

@@ -14,7 +14,7 @@ use crate::state::StateHD;
 use crate::MolarWeight;
 use ndarray::{Array1, Array2};
 use num_dual::DualNum;
-use quantity::si::{SIArray1, SIUnit};
+use quantity::si::SIArray1;
 use serde::{Deserialize, Serialize};
 use std::f64::consts::SQRT_2;
 use std::fmt;
@@ -255,7 +255,7 @@ impl EquationOfState for PengRobinson {
  }
 }
 
-impl MolarWeight<SIUnit> for PengRobinson {
+impl MolarWeight for PengRobinson {
  fn molar_weight(&self) -> SIArray1 {
  self.parameters.molarweight.clone() * GRAM / MOL
  }

feos-core/src/density_iteration.rs

@@ -2,26 +2,26 @@ use crate::equation_of_state::EquationOfState;
 use crate::errors::{EosError, EosResult};
 use crate::state::State;
 use crate::EosUnit;
-use quantity::{QuantityArray1, QuantityScalar};
+use quantity::si::{SIArray1, SINumber, SIUnit};
 use std::sync::Arc;
 
-pub fn density_iteration<U: EosUnit, E: EquationOfState>(
+pub fn density_iteration<E: EquationOfState>(
  eos: &Arc<E>,
- temperature: QuantityScalar<U>,
- pressure: QuantityScalar<U>,
- moles: &QuantityArray1<U>,
- initial_density: QuantityScalar<U>,
-) -> EosResult<State<U, E>> {
+ temperature: SINumber,
+ pressure: SINumber,
+ moles: &SIArray1,
+ initial_density: SINumber,
+) -> EosResult<State<E>> {
  let maxdensity = eos.max_density(Some(moles))?;
  let (abstol, reltol) = (1e-12, 1e-14);
  let n = moles.sum();
 
  let mut rho = initial_density;
- if rho <= 0.0 * U::reference_density() {
+ if rho <= 0.0 * SIUnit::reference_density() {
  return Err(EosError::InvalidState(
  String::from("density iteration"),
  String::from("density"),
- rho.to_reduced(U::reference_density())?,
+ rho.to_reduced(SIUnit::reference_density())?,
  ));
  }
 
@@ -117,7 +117,7 @@ pub fn density_iteration<U: EosUnit, E: EquationOfState>(
  } else {
  rho = (rho + initial_density) * 0.5;
  if (rho - initial_density)
- .to_reduced(U::reference_density())?
+ .to_reduced(SIUnit::reference_density())?
  .abs()
  < 1e-8
  {
@@ -128,8 +128,11 @@ pub fn density_iteration<U: EosUnit, E: EquationOfState>(
  }
  // Newton step
  rho += delta_rho;
- if error.to_reduced(U::reference_pressure())?.abs()
- < f64::max(abstol, (rho * reltol).to_reduced(U::reference_density())?)
+ if error.to_reduced(SIUnit::reference_pressure())?.abs()
+ < f64::max(
+ abstol,
+ (rho * reltol).to_reduced(SIUnit::reference_density())?,
+ )
  {
  break 'iteration;
  }
@@ -141,24 +144,24 @@ pub fn density_iteration<U: EosUnit, E: EquationOfState>(
  }
 }
 
-fn pressure_spinodal<U: EosUnit, E: EquationOfState>(
+fn pressure_spinodal<E: EquationOfState>(
  eos: &Arc<E>,
- temperature: QuantityScalar<U>,
- rho_init: QuantityScalar<U>,
- moles: &QuantityArray1<U>,
-) -> EosResult<[QuantityScalar<U>; 2]> {
+ temperature: SINumber,
+ rho_init: SINumber,
+ moles: &SIArray1,
+) -> EosResult<[SINumber; 2]> {
  let maxiter = 30;
  let abstol = 1e-8;
 
  let maxdensity = eos.max_density(Some(moles))?;
  let n = moles.sum();
  let mut rho = rho_init;
 
- if rho <= 0.0 * U::reference_density() {
+ if rho <= 0.0 * SIUnit::reference_density() {
  return Err(EosError::InvalidState(
  String::from("pressure spinodal"),
  String::from("density"),
- rho.to_reduced(U::reference_density())?,
+ rho.to_reduced(SIUnit::reference_density())?,
  ));
  }
 
@@ -174,7 +177,7 @@ fn pressure_spinodal<U: EosUnit, E: EquationOfState>(
  rho += delta_rho;
 
  if dpdrho
- .to_reduced(U::reference_pressure() / U::reference_density())?
+ .to_reduced(SIUnit::reference_pressure() / SIUnit::reference_density())?
  .abs()
  < abstol
  {

feos-core/src/equation_of_state.rs

@@ -6,7 +6,7 @@ use num_dual::{
  Dual, Dual2_64, Dual3, Dual3_64, Dual64, DualNum, DualVec64, HyperDual, HyperDual64,
 };
 use num_traits::{One, Zero};
-use quantity::{QuantityArray1, QuantityScalar};
+use quantity::si::{SIArray1, SINumber, SIUnit};
 use std::fmt;
 
 /// Individual Helmholtz energy contribution that can
@@ -149,8 +149,8 @@ impl fmt::Display for DefaultIdealGasContribution {
 ///
 /// The trait is required to be able to calculate (mass)
 /// specific properties.
-pub trait MolarWeight<U: EosUnit> {
- fn molar_weight(&self) -> QuantityArray1<U>;
+pub trait MolarWeight {
+ fn molar_weight(&self) -> SIArray1;
 }
 
 /// A general equation of state.
@@ -219,15 +219,12 @@ pub trait EquationOfState: Send + Sync {
  /// of components of the equation of state. For a pure component, however,
  /// no moles need to be provided. In that case, it is set to the constant
  /// reference value.
- fn validate_moles<U: EosUnit>(
- &self,
- moles: Option<&QuantityArray1<U>>,
- ) -> EosResult<QuantityArray1<U>> {
+ fn validate_moles(&self, moles: Option<&SIArray1>) -> EosResult<SIArray1> {
  let l = moles.map_or(1, |m| m.len());
  if self.components() == l {
  match moles {
  Some(m) => Ok(m.to_owned()),
- None => Ok(Array::ones(1) * U::reference_moles()),
+ None => Ok(Array::ones(1) * SIUnit::reference_moles()),
  }
  } else {
  Err(EosError::IncompatibleComponents(self.components(), l))
@@ -240,105 +237,102 @@ pub trait EquationOfState: 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<U: EosUnit>(
- &self,
- moles: Option<&QuantityArray1<U>>,
- ) -> EosResult<QuantityScalar<U>> {
+ fn max_density(&self, moles: Option<&SIArray1>) -> EosResult<SINumber> {
  let mr = self
  .validate_moles(moles)?
- .to_reduced(U::reference_moles())?;
- Ok(self.compute_max_density(&mr) * U::reference_density())
+ .to_reduced(SIUnit::reference_moles())?;
+ Ok(self.compute_max_density(&mr) * SIUnit::reference_density())
  }
 
  /// Calculate the second virial coefficient $B(T)$
- fn second_virial_coefficient<U: EosUnit>(
+ fn second_virial_coefficient(
  &self,
- temperature: QuantityScalar<U>,
- moles: Option<&QuantityArray1<U>>,
- ) -> EosResult<QuantityScalar<U>> {
+ temperature: SINumber,
+ moles: Option<&SIArray1>,
+ ) -> EosResult<SINumber> {
  let mr = self.validate_moles(moles)?;
  let x = mr.to_reduced(mr.sum())?;
  let mut rho = HyperDual64::zero();
  rho.eps1[0] = 1.0;
  rho.eps2[0] = 1.0;
- let t = HyperDual64::from(temperature.to_reduced(U::reference_temperature())?);
+ let t = HyperDual64::from(temperature.to_reduced(SIUnit::reference_temperature())?);
  let s = StateHD::new_virial(t, rho, x);
- Ok(self.evaluate_residual(&s).eps1eps2[(0, 0)] * 0.5 / U::reference_density())
+ Ok(self.evaluate_residual(&s).eps1eps2[(0, 0)] * 0.5 / SIUnit::reference_density())
  }
 
  /// Calculate the third virial coefficient $C(T)$
- fn third_virial_coefficient<U: EosUnit>(
+ fn third_virial_coefficient(
  &self,
- temperature: QuantityScalar<U>,
- moles: Option<&QuantityArray1<U>>,
- ) -> EosResult<QuantityScalar<U>> {
+ temperature: SINumber,
+ moles: Option<&SIArray1>,
+ ) -> EosResult<SINumber> {
  let mr = self.validate_moles(moles)?;
  let x = mr.to_reduced(mr.sum())?;
  let rho = Dual3_64::zero().derive();
- let t = Dual3_64::from(temperature.to_reduced(U::reference_temperature())?);
+ let t = Dual3_64::from(temperature.to_reduced(SIUnit::reference_temperature())?);
  let s = StateHD::new_virial(t, rho, x);
- Ok(self.evaluate_residual(&s).v3 / 3.0 / U::reference_density().powi(2))
+ Ok(self.evaluate_residual(&s).v3 / 3.0 / SIUnit::reference_density().powi(2))
  }
 
  /// Calculate the temperature derivative of the second virial coefficient $B'(T)$
- fn second_virial_coefficient_temperature_derivative<U: EosUnit>(
+ fn second_virial_coefficient_temperature_derivative(
  &self,
- temperature: QuantityScalar<U>,
- moles: Option<&QuantityArray1<U>>,
- ) -> EosResult<QuantityScalar<U>> {
+ temperature: SINumber,
+ moles: Option<&SIArray1>,
+ ) -> EosResult<SINumber> {
  let mr = self.validate_moles(moles)?;
  let x = mr.to_reduced(mr.sum())?;
  let mut rho = HyperDual::zero();
  rho.eps1[0] = Dual64::one();
  rho.eps2[0] = Dual64::one();
  let t = HyperDual::from_re(
- Dual64::from(temperature.to_reduced(U::reference_temperature())?).derive(),
+ Dual64::from(temperature.to_reduced(SIUnit::reference_temperature())?).derive(),
  );
  let s = StateHD::new_virial(t, rho, x);
  Ok(self.evaluate_residual(&s).eps1eps2[(0, 0)].eps[0] * 0.5
- / (U::reference_density() * U::reference_temperature()))
+ / (SIUnit::reference_density() * SIUnit::reference_temperature()))
  }
 
  /// Calculate the temperature derivative of the third virial coefficient $C'(T)$
- fn third_virial_coefficient_temperature_derivative<U: EosUnit>(
+ fn third_virial_coefficient_temperature_derivative(
  &self,
- temperature: QuantityScalar<U>,
- moles: Option<&QuantityArray1<U>>,
- ) -> EosResult<QuantityScalar<U>> {
+ temperature: SINumber,
+ moles: Option<&SIArray1>,
+ ) -> EosResult<SINumber> {
  let mr = self.validate_moles(moles)?;
  let x = mr.to_reduced(mr.sum())?;
  let rho = Dual3::zero().derive();
  let t = Dual3::from_re(
- Dual64::from(temperature.to_reduced(U::reference_temperature())?).derive(),
+ Dual64::from(temperature.to_reduced(SIUnit::reference_temperature())?).derive(),
  );
  let s = StateHD::new_virial(t, rho, x);
  Ok(self.evaluate_residual(&s).v3.eps[0]
  / 3.0
- / (U::reference_density().powi(2) * U::reference_temperature()))
+ / (SIUnit::reference_density().powi(2) * SIUnit::reference_temperature()))
  }
 }
 
 /// Reference values and residual entropy correlations for entropy scaling.
-pub trait EntropyScaling<U: EosUnit> {
+pub trait EntropyScaling {
  fn viscosity_reference(
  &self,
- temperature: QuantityScalar<U>,
- volume: QuantityScalar<U>,
- moles: &QuantityArray1<U>,
- ) -> EosResult<QuantityScalar<U>>;
+ temperature: SINumber,
+ volume: SINumber,
+ moles: &SIArray1,
+ ) -> EosResult<SINumber>;
  fn viscosity_correlation(&self, s_res: f64, x: &Array1<f64>) -> EosResult<f64>;
  fn diffusion_reference(
  &self,
- temperature: QuantityScalar<U>,
- volume: QuantityScalar<U>,
- moles: &QuantityArray1<U>,
- ) -> EosResult<QuantityScalar<U>>;
+ temperature: SINumber,
+ volume: SINumber,
+ moles: &SIArray1,
+ ) -> EosResult<SINumber>;
  fn diffusion_correlation(&self, s_res: f64, x: &Array1<f64>) -> EosResult<f64>;
  fn thermal_conductivity_reference(
  &self,
- temperature: QuantityScalar<U>,
- volume: QuantityScalar<U>,
- moles: &QuantityArray1<U>,
- ) -> EosResult<QuantityScalar<U>>;
+ temperature: SINumber,
+ volume: SINumber,
+ moles: &SIArray1,
+ ) -> EosResult<SINumber>;
  fn thermal_conductivity_correlation(&self, s_res: f64, x: &Array1<f64>) -> EosResult<f64>;
 }