removed unit generics from feos-core python and fixed formats

feos-org · prehner · Jan 20, 2023 · Jan 18, 2023 · Jan 18, 2023 · Jan 18, 2023
commit 58778ae4a0f04e3ba50c09bdb02d1427909a1b58
diff --git a/feos-core/src/density_iteration.rs b/feos-core/src/density_iteration.rs
@@ -2,7 +2,7 @@ use crate::equation_of_state::EquationOfState;
 use crate::errors::{EosError, EosResult};
 use crate::state::State;
 use crate::EosUnit;
-use quantity::si::{SINumber, SIArray1, SIUnit};
+use quantity::si::{SIArray1, SINumber, SIUnit};
 use std::sync::Arc;
 
 pub fn density_iteration<E: EquationOfState>(
@@ -129,7 +129,10 @@ pub fn density_iteration<E: EquationOfState>(
         // Newton step
         rho += delta_rho;
         if error.to_reduced(SIUnit::reference_pressure())?.abs()
-            < f64::max(abstol, (rho * reltol).to_reduced(SIUnit::reference_density())?)
+            < f64::max(
+                abstol,
+                (rho * reltol).to_reduced(SIUnit::reference_density())?,
+            )
         {
             break 'iteration;
         }

diff --git a/feos-core/src/joback.rs b/feos-core/src/joback.rs
@@ -85,11 +85,7 @@ impl Joback {
     }
 
     /// Directly calculates the ideal gas heat capacity from the Joback model.
-    pub fn c_p(
-        &self,
-        temperature: SINumber,
-        molefracs: &Array1<f64>,
-    ) -> EosResult<SINumber> {
+    pub fn c_p(&self, temperature: SINumber, molefracs: &Array1<f64>) -> EosResult<SINumber> {
         let t = temperature.to_reduced(SIUnit::reference_temperature())?;
         let mut c_p = 0.0;
         for (j, &x) in self.records.iter().zip(molefracs.iter()) {

diff --git a/feos-core/src/lib.rs b/feos-core/src/lib.rs
@@ -42,7 +42,9 @@ pub use errors::{EosError, EosResult};
 pub use phase_equilibria::{
     PhaseDiagram, PhaseDiagramHetero, PhaseEquilibrium, SolverOptions, Verbosity,
 };
-pub use state::{Contributions, DensityInitialization, State, StateBuilder, StateHD, StateVec, Derivative};
+pub use state::{
+    Contributions, DensityInitialization, Derivative, State, StateBuilder, StateHD, StateVec,
+};
 
 #[cfg(feature = "python")]
 pub mod python;

diff --git a/feos-core/src/phase_equilibria/mod.rs b/feos-core/src/phase_equilibria/mod.rs
@@ -2,7 +2,7 @@ use crate::equation_of_state::EquationOfState;
 use crate::errors::{EosError, EosResult};
 use crate::state::{Contributions, DensityInitialization, State};
 use crate::EosUnit;
-use quantity::si::{SINumber, SIArray1, SIUnit};
+use quantity::si::{SIArray1, SINumber, SIUnit};
 use std::fmt;
 use std::fmt::Write;
 use std::sync::Arc;
@@ -261,20 +261,19 @@ impl<E: EquationOfState, const N: usize> PhaseEquilibrium<E, N> {
         Ok(())
     }
 
-    pub fn update_chemical_potential(
-        &mut self,
-        chemical_potential: &SIArray1,
-    ) -> EosResult<()> {
+    pub fn update_chemical_potential(&mut self, chemical_potential: &SIArray1) -> EosResult<()> {
         for s in self.0.iter_mut() {
             s.update_chemical_potential(chemical_potential)?;
         }
         Ok(())
     }
 
     pub(super) fn total_gibbs_energy(&self) -> SINumber {
-        self.0.iter().fold(0.0 * SIUnit::reference_energy(), |acc, s| {
-            acc + s.gibbs_energy(Contributions::Total)
-        })
+        self.0
+            .iter()
+            .fold(0.0 * SIUnit::reference_energy(), |acc, s| {
+                acc + s.gibbs_energy(Contributions::Total)
+            })
     }
 }
 

diff --git a/feos-core/src/phase_equilibria/phase_diagram_pure.rs b/feos-core/src/phase_equilibria/phase_diagram_pure.rs
@@ -2,9 +2,10 @@ use super::{PhaseEquilibrium, SolverOptions};
 use crate::equation_of_state::EquationOfState;
 use crate::errors::EosResult;
 use crate::state::{State, StateVec};
+use crate::EosUnit;
 #[cfg(feature = "rayon")]
 use ndarray::{Array1, ArrayView1, Axis};
-use quantity::si::{SINumber, SIArray1};
+use quantity::si::{SIArray1, SINumber, SIUnit};
 #[cfg(feature = "rayon")]
 use rayon::{prelude::*, ThreadPool};
 use std::sync::Arc;

diff --git a/feos-core/src/phase_equilibria/tp_flash.rs b/feos-core/src/phase_equilibria/tp_flash.rs
@@ -4,7 +4,7 @@ use crate::errors::{EosError, EosResult};
 use crate::state::{Contributions, DensityInitialization, State};
 use ndarray::*;
 use num_dual::linalg::norm;
-use quantity::si::{SINumber, SIArray1};
+use quantity::si::{SIArray1, SINumber};
 use std::sync::Arc;
 
 const MAX_ITER_TP: usize = 400;

diff --git a/feos-core/src/python/phase_equilibria.rs b/feos-core/src/python/phase_equilibria.rs
@@ -4,7 +4,7 @@ macro_rules! impl_phase_equilibrium {
         /// A thermodynamic two phase equilibrium state.
         #[pyclass(name = "PhaseEquilibrium")]
         #[derive(Clone)]
-        pub struct PyPhaseEquilibrium(PhaseEquilibrium<SIUnit, $eos, 2>);
+        pub struct PyPhaseEquilibrium(PhaseEquilibrium<$eos, 2>);
 
         #[pymethods]
         impl PyPhaseEquilibrium {
@@ -330,7 +330,7 @@ macro_rules! impl_phase_equilibrium {
         /// A thermodynamic three phase equilibrium state.
         #[pyclass(name = "ThreePhaseEquilibrium")]
         #[derive(Clone)]
-        struct PyThreePhaseEquilibrium(PhaseEquilibrium<SIUnit, $eos, 3>);
+        struct PyThreePhaseEquilibrium(PhaseEquilibrium<$eos, 3>);
 
         #[pymethods]
         impl PyPhaseEquilibrium {
@@ -473,7 +473,7 @@ macro_rules! impl_phase_equilibrium {
         /// -------
         /// PhaseDiagram : the resulting phase diagram
         #[pyclass(name = "PhaseDiagram")]
-        pub struct PyPhaseDiagram(PhaseDiagram<SIUnit, $eos, 2>);
+        pub struct PyPhaseDiagram(PhaseDiagram<$eos, 2>);
 
         #[pymethods]
         impl PyPhaseDiagram {
@@ -921,7 +921,7 @@ macro_rules! impl_phase_equilibrium {
 
         /// Phase diagram for a binary mixture exhibiting a heteroazeotrope.
         #[pyclass(name = "PhaseDiagramHetero")]
-        pub struct PyPhaseDiagramHetero(PhaseDiagramHetero<SIUnit, $eos>);
+        pub struct PyPhaseDiagramHetero(PhaseDiagramHetero<$eos>);
 
         #[pymethods]
         impl PyPhaseDiagram {

diff --git a/feos-core/src/python/state.rs b/feos-core/src/python/state.rs
@@ -49,7 +49,7 @@ macro_rules! impl_state {
         #[pyclass(name = "State")]
         #[derive(Clone)]
         #[pyo3(text_signature = "(eos, temperature=None, volume=None, density=None, partial_density=None, total_moles=None, moles=None, molefracs=None, pressure=None, molar_enthalpy=None, molar_entropy=None, molar_internal_energy=None, density_initialization=None, initial_temperature=None)")]
-        pub struct PyState(pub State<SIUnit, $eos>);
+        pub struct PyState(pub State<$eos>);
 
         #[pymethods]
         impl PyState {
@@ -1022,15 +1022,15 @@ macro_rules! impl_state {
         /// -------
         /// StateVec
         #[pyclass(name = "StateVec")]
-        pub struct PyStateVec(Vec<State<SIUnit, $eos>>);
+        pub struct PyStateVec(Vec<State<$eos>>);
 
-        impl From<StateVec<'_, SIUnit, $eos>> for PyStateVec {
-            fn from(vec: StateVec<SIUnit, $eos>) -> Self {
+        impl From<StateVec<'_, $eos>> for PyStateVec {
+            fn from(vec: StateVec<$eos>) -> Self {
                 Self(vec.into_iter().map(|s| s.clone()).collect())
             }
         }
 
-        impl<'a> From<&'a PyStateVec> for StateVec<'a, SIUnit, $eos> {
+        impl<'a> From<&'a PyStateVec> for StateVec<'a, $eos> {
             fn from(vec: &'a PyStateVec) -> Self {
                 Self(vec.0.iter().collect())
             }

diff --git a/feos-core/src/python/user_defined.rs b/feos-core/src/python/user_defined.rs
@@ -48,7 +48,7 @@ impl PyEoSObj {
     }
 }
 
-impl MolarWeight<SIUnit> for PyEoSObj {
+impl MolarWeight for PyEoSObj {
     fn molar_weight(&self) -> SIArray1 {
         let gil = Python::acquire_gil();
         let py = gil.python();

diff --git a/feos-core/src/state/cache.rs b/feos-core/src/state/cache.rs
@@ -55,7 +55,10 @@ impl Cache {
         derivative: Derivative,
         f: F,
     ) -> f64 {
-        if let Some(&value) = self.map.get(&PartialDerivative::SecondMixed(derivative, derivative)) {
+        if let Some(&value) = self
+            .map
+            .get(&PartialDerivative::SecondMixed(derivative, derivative))
+        {
             self.hit += 1;
             value
         } else {
@@ -64,8 +67,10 @@ impl Cache {
             self.map.insert(PartialDerivative::Zeroth, value.re);
             self.map
                 .insert(PartialDerivative::First(derivative), value.v1[0]);
-            self.map
-                .insert(PartialDerivative::SecondMixed(derivative, derivative), value.v2[0]);
+            self.map.insert(
+                PartialDerivative::SecondMixed(derivative, derivative),
+                value.v2[0],
+            );
             value.v2[0]
         }
     }

diff --git a/feos-core/src/state/critical_point.rs b/feos-core/src/state/critical_point.rs
@@ -7,7 +7,7 @@ use ndarray::{arr1, arr2, Array1, Array2};
 use num_dual::linalg::{norm, smallest_ev, LU};
 use num_dual::{Dual, Dual3, Dual64, DualNum, DualVec64, HyperDual, StaticVec};
 use num_traits::{One, Zero};
-use quantity::si::{SINumber, SIArray1, SIUnit};
+use quantity::si::{SIArray1, SINumber, SIUnit};
 use std::convert::TryFrom;
 use std::sync::Arc;
 
@@ -409,7 +409,9 @@ impl<E: EquationOfState> State<E> {
         let mut rho = match density_initialization {
             DensityInitialization::Vapor => 1e-5 * max_density,
             DensityInitialization::Liquid => max_density,
-            DensityInitialization::InitialDensity(rho) => rho.to_reduced(SIUnit::reference_density())?,
+            DensityInitialization::InitialDensity(rho) => {
+                rho.to_reduced(SIUnit::reference_density())?
+            }
             DensityInitialization::None => unreachable!(),
         };
         let n = moles.to_reduced(SIUnit::reference_moles())?;

diff --git a/feos-core/src/state/mod.rs b/feos-core/src/state/mod.rs
@@ -151,12 +151,12 @@ impl<E> Clone for State<E> {
     fn clone(&self) -> Self {
         Self {
             eos: self.eos.clone(),
-            total_moles: self.total_moles.clone(),
-            temperature: self.temperature.clone(),
-            volume: self.volume.clone(),
+            total_moles: self.total_moles,
+            temperature: self.temperature,
+            volume: self.volume,
             moles: self.moles.clone(),
             partial_density: self.partial_density.clone(),
-            density: self.density.clone(),
+            density: self.density,
             molefracs: self.molefracs.clone(),
             reduced_temperature: self.reduced_temperature,
             reduced_volume: self.reduced_volume,
@@ -746,11 +746,7 @@ fn is_close(x: SINumber, y: SINumber, atol: SINumber, rtol: f64) -> bool {
     (x - y).abs() <= atol + rtol * y.abs()
 }
 
-fn newton<E: EquationOfState, F>(
-    mut x0: SINumber,
-    mut f: F,
-    atol: SINumber,
-) -> EosResult<State<E>>
+fn newton<E: EquationOfState, F>(mut x0: SINumber, mut f: F, atol: SINumber) -> EosResult<State<E>>
 where
     F: FnMut(SINumber) -> EosResult<(SINumber, SINumber, State<E>)>,
 {