removed unit generics from feos, fixes in core and dft in python macros

feos-org · prehner · Jan 20, 2023 · Jan 18, 2023 · Jan 18, 2023 · Jan 18, 2023
commit 5e94f76779ad89f79a139b92dbe81294b7225d02
diff --git a/CHANGELOG.md b/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.

diff --git a/benches/dual_numbers.rs b/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;
@@ -39,7 +39,7 @@ where
 fn bench_dual_numbers<E: EquationOfState>(
     c: &mut Criterion,
     group_name: &str,
-    state: State<SIUnit, E>,
+    state: State<E>,
 ) {
     let mut group = c.benchmark_group(group_name);
     group.bench_function("a_f64", |b| {

diff --git a/benches/state_creation.rs b/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();

diff --git a/benches/state_properties.rs b/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();

diff --git a/feos-core/CHANGELOG.md b/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)

diff --git a/feos-core/src/phase_equilibria/phase_diagram_binary.rs b/feos-core/src/phase_equilibria/phase_diagram_binary.rs
@@ -25,8 +25,7 @@ impl<E: EquationOfState> PhaseDiagram<E, 2> {
         x_lle: Option<(f64, f64)>,
         bubble_dew_options: (SolverOptions, SolverOptions),
     ) -> EosResult<Self>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         let npoints = npoints.unwrap_or(DEFAULT_POINTS);
         let tp = temperature_or_pressure.try_into()?;
@@ -106,8 +105,7 @@ impl<E: EquationOfState> PhaseDiagram<E, 2> {
         vle_sat: [Option<PhaseEquilibrium<E, 2>>; 2],
         bubble_dew_options: (SolverOptions, SolverOptions),
     ) -> EosResult<(Vec<PhaseEquilibrium<E, 2>>, Vec<PhaseEquilibrium<E, 2>>)>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         match vle_sat {
             [Some(vle2), Some(vle1)] => {
@@ -151,8 +149,7 @@ impl<E: EquationOfState> PhaseDiagram<E, 2> {
         max_tp: SINumber,
         npoints: Option<usize>,
     ) -> EosResult<Self>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         let npoints = npoints.unwrap_or(DEFAULT_POINTS);
         let mut states = Vec::with_capacity(npoints);
@@ -272,8 +269,7 @@ impl<E: EquationOfState> PhaseDiagram<E, 2> {
         npoints_lle: Option<usize>,
         bubble_dew_options: (SolverOptions, SolverOptions),
     ) -> EosResult<PhaseDiagramHetero<E>>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         let npoints_vle = npoints_vle.unwrap_or(DEFAULT_POINTS);
         let tp = temperature_or_pressure.try_into()?;

diff --git a/feos-core/src/phase_equilibria/phase_diagram_pure.rs b/feos-core/src/phase_equilibria/phase_diagram_pure.rs
@@ -39,8 +39,7 @@ impl<E: EquationOfState> PhaseDiagram<E, 2> {
         critical_temperature: Option<SINumber>,
         options: SolverOptions,
     ) -> EosResult<Self>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         let mut states = Vec::with_capacity(npoints);
 
@@ -80,8 +79,7 @@ impl<E: EquationOfState> PhaseDiagram<E, 2> {
         temperatures: ArrayView1<f64>,
         options: SolverOptions,
     ) -> EosResult<Vec<PhaseEquilibrium<E, 2>>>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         let mut states = Vec::with_capacity(temperatures.len());
         let mut vle = None;
@@ -109,8 +107,7 @@ impl<E: EquationOfState> PhaseDiagram<E, 2> {
         critical_temperature: Option<SINumber>,
         options: SolverOptions,
     ) -> EosResult<Self>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         let sc = State::critical_point(eos, None, critical_temperature, SolverOptions::default())?;
 

diff --git a/feos-core/src/phase_equilibria/phase_envelope.rs b/feos-core/src/phase_equilibria/phase_envelope.rs
@@ -16,8 +16,7 @@ impl<E: EquationOfState> PhaseDiagram<E, 2> {
         critical_temperature: Option<SINumber>,
         options: (SolverOptions, SolverOptions),
     ) -> EosResult<Self>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         let mut states = Vec::with_capacity(npoints);
 
@@ -68,8 +67,7 @@ impl<E: EquationOfState> PhaseDiagram<E, 2> {
         critical_temperature: Option<SINumber>,
         options: (SolverOptions, SolverOptions),
     ) -> EosResult<Self>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         let mut states = Vec::with_capacity(npoints);
 
@@ -136,8 +134,7 @@ impl<E: EquationOfState> PhaseDiagram<E, 2> {
         critical_temperature: Option<SINumber>,
         options: SolverOptions,
     ) -> EosResult<Self>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         let mut states = Vec::with_capacity(npoints);
 

diff --git a/feos-core/src/phase_equilibria/vle_pure.rs b/feos-core/src/phase_equilibria/vle_pure.rs
@@ -21,8 +21,7 @@ impl<E: EquationOfState> PhaseEquilibrium<E, 2> {
         initial_state: Option<&PhaseEquilibrium<E, 2>>,
         options: SolverOptions,
     ) -> EosResult<Self>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         match TPSpec::try_from(temperature_or_pressure)? {
             TPSpec::Temperature(t) => Self::pure_t(eos, t, initial_state, options),
@@ -38,8 +37,7 @@ impl<E: EquationOfState> PhaseEquilibrium<E, 2> {
         initial_state: Option<&PhaseEquilibrium<E, 2>>,
         options: SolverOptions,
     ) -> EosResult<Self>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         let (max_iter, tol, verbosity) = options.unwrap_or(MAX_ITER_PURE, TOL_PURE);
 
@@ -68,8 +66,7 @@ impl<E: EquationOfState> PhaseEquilibrium<E, 2> {
     }
 
     fn iterate_pure_t(self, max_iter: usize, tol: f64, verbosity: Verbosity) -> EosResult<Self>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         let mut p_old = self.vapor().pressure(Contributions::Total);
         let [mut vapor, mut liquid] = self.0;
@@ -172,8 +169,7 @@ impl<E: EquationOfState> PhaseEquilibrium<E, 2> {
         initial_state: Option<&Self>,
         options: SolverOptions,
     ) -> EosResult<Self>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         let (max_iter, tol, verbosity) = options.unwrap_or(MAX_ITER_PURE, TOL_PURE);
 
@@ -362,8 +358,7 @@ impl<E: EquationOfState> PhaseEquilibrium<E, 2> {
     /// Calculate the pure component vapor pressures of all
     /// components in the system for the given temperature.
     pub fn vapor_pressure(eos: &Arc<E>, temperature: SINumber) -> Vec<Option<SINumber>>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         (0..eos.components())
             .map(|i| {
@@ -378,8 +373,7 @@ impl<E: EquationOfState> PhaseEquilibrium<E, 2> {
     /// Calculate the pure component boiling temperatures of all
     /// components in the system for the given pressure.
     pub fn boiling_temperature(eos: &Arc<E>, pressure: SINumber) -> Vec<Option<SINumber>>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         (0..eos.components())
             .map(|i| {
@@ -397,8 +391,7 @@ impl<E: EquationOfState> PhaseEquilibrium<E, 2> {
         eos: &Arc<E>,
         temperature_or_pressure: SINumber,
     ) -> Vec<Option<PhaseEquilibrium<E, 2>>>
-    where
-        SINumber: std::fmt::Display + std::fmt::LowerExp,
+
     {
         (0..eos.components())
             .map(|i| {

diff --git a/feos-derive/src/dft.rs b/feos-derive/src/dft.rs
@@ -174,7 +174,7 @@ fn impl_molar_weight(
         }
     }
     Ok(quote! {
-        impl MolarWeight<SIUnit> for FunctionalVariant {
+        impl MolarWeight for FunctionalVariant {
             fn molar_weight(&self) -> SIArray1 {
                 match self {
                     #(#molar_weight,)*

diff --git a/feos-derive/src/eos.rs b/feos-derive/src/eos.rs
@@ -102,7 +102,7 @@ fn impl_molar_weight(
         }
     }
     Ok(quote! {
-        impl MolarWeight<SIUnit> for EosVariant {
+        impl MolarWeight for EosVariant {
             fn molar_weight(&self) -> SIArray1 {
                 match self {
                     #(#molar_weight,)*
@@ -148,7 +148,7 @@ fn impl_entropy_scaling(
     }
 
     Ok(quote! {
-        impl EntropyScaling<SIUnit> for EosVariant {
+        impl EntropyScaling for EosVariant {
             fn viscosity_reference(
                 &self,
                 temperature: SINumber,

diff --git a/feos-dft/CHANGELOG.md b/feos-dft/CHANGELOG.md
@@ -15,6 +15,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - Renamed the `3d_dft` feature to `rayon` in accordance to the other feos crates. [#62](https://github.com/feos-org/feos/pull/62)
 - internally rewrote the implementation of the Euler-Lagrange equation to use a bulk density instead of the chemical potential as variable. [#60](https://github.com/feos-org/feos/pull/60)
 - Renamed the parameter `beta` of the Picard iteration and Anderson mixing solvers to `damping_coefficient`. [#75](https://github.com/feos-org/feos/pull/75)
+- Removed generics for units in all structs and traits in favor of static SI units. [#115](https://github.com/feos-org/feos/pull/115)
 
 ## [0.3.2] - 2022-10-13
 ### Changed

diff --git a/feos-dft/src/python/adsorption/mod.rs b/feos-dft/src/python/adsorption/mod.rs
@@ -8,11 +8,11 @@ macro_rules! impl_adsorption {
     ($func:ty, $py_func:ty) => {
         /// Container structure for adsorption isotherms in 1D pores.
         #[pyclass(name = "Adsorption1D")]
-        pub struct PyAdsorption1D(Adsorption1D<SIUnit, $func>);
+        pub struct PyAdsorption1D(Adsorption1D<$func>);
 
         /// Container structure for adsorption isotherms in 3D pores.
         #[pyclass(name = "Adsorption3D")]
-        pub struct PyAdsorption3D(Adsorption3D<SIUnit, $func>);
+        pub struct PyAdsorption3D(Adsorption3D<$func>);
 
         impl_adsorption_isotherm!($func, $py_func, PyAdsorption1D, PyPore1D, PyPoreProfile1D);
         impl_adsorption_isotherm!($func, $py_func, PyAdsorption3D, PyPore3D, PyPoreProfile3D);

diff --git a/feos-dft/src/python/adsorption/pore.rs b/feos-dft/src/python/adsorption/pore.rs
@@ -23,10 +23,10 @@ macro_rules! impl_pore {
         ///
         #[pyclass(name = "Pore1D")]
         #[pyo3(text_signature = "(geometry, pore_size, potential, n_grid=None, potential_cutoff=None)")]
-        pub struct PyPore1D(Pore1D<SIUnit>);
+        pub struct PyPore1D(Pore1D);
 
         #[pyclass(name = "PoreProfile1D")]
-        pub struct PyPoreProfile1D(PoreProfile1D<SIUnit, $func>);
+        pub struct PyPoreProfile1D(PoreProfile1D<$func>);
 
         impl_1d_profile!(PyPoreProfile1D, [get_r, get_z]);
 
@@ -149,10 +149,10 @@ macro_rules! impl_pore {
         ///
         #[pyclass(name = "Pore3D")]
         #[pyo3(text_signature = "(system_size, n_grid, coordinates, sigma_ss, epsilon_k_ss, potential_cutoff=None, cutoff_radius=None)")]
-        pub struct PyPore3D(Pore3D<SIUnit>);
+        pub struct PyPore3D(Pore3D);
 
         #[pyclass(name = "PoreProfile3D")]
-        pub struct PyPoreProfile3D(PoreProfile3D<SIUnit, $func>);
+        pub struct PyPoreProfile3D(PoreProfile3D<$func>);
 
         impl_3d_profile!(PyPoreProfile3D, get_x, get_y, get_z);
 

diff --git a/feos-dft/src/python/interface/mod.rs b/feos-dft/src/python/interface/mod.rs
@@ -5,7 +5,7 @@ macro_rules! impl_planar_interface {
     ($func:ty) => {
         /// A one-dimensional density profile of a vapor-liquid or liquid-liquid interface.
         #[pyclass(name = "PlanarInterface")]
-        pub struct PyPlanarInterface(PlanarInterface<SIUnit, $func>);
+        pub struct PyPlanarInterface(PlanarInterface<$func>);
 
         impl_1d_profile!(PyPlanarInterface, [get_z]);
 

diff --git a/feos-dft/src/python/interface/surface_tension_diagram.rs b/feos-dft/src/python/interface/surface_tension_diagram.rs
@@ -32,7 +32,7 @@ macro_rules! impl_surface_tension_diagram {
         ///
         #[pyclass(name = "SurfaceTensionDiagram")]
         #[pyo3(text_signature = "(dia, init_densities=None, n_grid=None, l_grid=None, critical_temperature=None, fix_equimolar_surface=None, solver=None)")]
-        pub struct PySurfaceTensionDiagram(SurfaceTensionDiagram<SIUnit, $func>);
+        pub struct PySurfaceTensionDiagram(SurfaceTensionDiagram<$func>);
 
         #[pymethods]
         impl PySurfaceTensionDiagram {

diff --git a/feos-dft/src/python/profile.rs b/feos-dft/src/python/profile.rs
@@ -21,7 +21,7 @@ macro_rules! impl_profile {
                 log: bool,
                 py: Python<'py>,
             ) -> PyResult<(&'py $arr2<f64>, &'py PyArray1<f64>, f64)> {
-                let (res_rho, res_mres_norm) = self.0.profile.residual(log)?;
+                let (res_rho, res_mu, res_norm) = self.0.profile.residual(log)?;
                 Ok((res_rho.view().to_pyarray(py), res_mu.view().to_pyarray(py), res_norm))
             }
 

diff --git a/feos-dft/src/python/solvation.rs b/feos-dft/src/python/solvation.rs
@@ -28,7 +28,7 @@ macro_rules! impl_solvation_profile {
         ///
         #[pyclass(name = "SolvationProfile")]
         #[pyo3(text_signature = "(bulk, n_grid, coordinates, sigma, epsilon_k, system_size=None, cutoff_radius=None, potential_cutoff=None)")]
-        pub struct PySolvationProfile(SolvationProfile<SIUnit, $func>);
+        pub struct PySolvationProfile(SolvationProfile<$func>);
 
         impl_3d_profile!(PySolvationProfile, get_x, get_y, get_z);
 
@@ -94,7 +94,7 @@ macro_rules! impl_pair_correlation {
         ///
         #[pyclass(name = "PairCorrelation")]
         #[pyo3(text_signature = "(bulk, test_particle, n_grid, width)")]
-        pub struct PyPairCorrelation(PairCorrelation<SIUnit, $func>);
+        pub struct PyPairCorrelation(PairCorrelation<$func>);
 
         impl_1d_profile!(PyPairCorrelation, [get_r]);