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May 2, 2025
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Replace the model-specific enums in Python with Strings #279

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52 changes: 17 additions & 35 deletions py-feos/src/eos/epcsaft.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -3,36 +3,10 @@ use crate::parameter::PyParameters;
use crate::{ideal_gas::IdealGasModel, residual::ResidualModel};
use feos::epcsaft::{ElectrolytePcSaft, ElectrolytePcSaftOptions, ElectrolytePcSaftVariants};
use feos_core::{Components, EquationOfState};
use pyo3::exceptions::PyValueError;
use pyo3::prelude::*;
use std::sync::Arc;

#[derive(Clone, Copy, PartialEq)]
#[pyclass(name = "ElectrolytePcSaftVariants", eq, eq_int)]
pub enum PyElectrolytePcSaftVariants {
Advanced,
Revised,
}

impl From<ElectrolytePcSaftVariants> for PyElectrolytePcSaftVariants {
fn from(value: ElectrolytePcSaftVariants) -> Self {
use ElectrolytePcSaftVariants::*;
match value {
Advanced => Self::Advanced,
Revised => Self::Revised,
}
}
}

impl From<PyElectrolytePcSaftVariants> for ElectrolytePcSaftVariants {
fn from(value: PyElectrolytePcSaftVariants) -> Self {
use PyElectrolytePcSaftVariants::*;
match value {
Advanced => Self::Advanced,
Revised => Self::Revised,
}
}
}

#[pymethods]
impl PyEquationOfState {
/// ePC-SAFT equation of state.
Expand All @@ -45,34 +19,42 @@ impl PyEquationOfState {
/// Maximum packing fraction. Defaults to 0.5.
/// max_iter_cross_assoc : unsigned integer, optional
/// Maximum number of iterations for cross association. Defaults to 50.
/// tol_cross_assoc : float
/// tol_cross_assoc : float, optional
/// Tolerance for convergence of cross association. Defaults to 1e-10.
/// epcsaft_variant : ElectrolytePcSaftVariants, optional
/// Variant of the ePC-SAFT equation of state. Defaults to 'advanced'
/// epcsaft_variant : "advanced" | "revised", optional
/// Variant of the ePC-SAFT equation of state. Defaults to "advanced"
///
/// Returns
/// -------
/// EquationOfState
/// The ePC-SAFT equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "epcsaft")]
#[staticmethod]
#[pyo3(
signature = (parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, epcsaft_variant=PyElectrolytePcSaftVariants::Advanced),
text_signature = "(parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, epcsaft_variant)",
signature = (parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, epcsaft_variant="advanced"),
text_signature = r#"(parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, epcsaft_variant="advanced")"#,
)]
pub fn epcsaft(
parameters: PyParameters,
max_eta: f64,
max_iter_cross_assoc: usize,
tol_cross_assoc: f64,
epcsaft_variant: PyElectrolytePcSaftVariants,
epcsaft_variant: &str,
) -> PyResult<Self> {
let epcsaft_variant = match epcsaft_variant {
"advanced" => ElectrolytePcSaftVariants::Advanced,
"revised" => ElectrolytePcSaftVariants::Revised,
_ => {
return Err(PyErr::new::<PyValueError, _>(
r#"epcsaft_variant must be "advanced" or "revised""#.to_string(),
))
}
};
let options = ElectrolytePcSaftOptions {
max_eta,
max_iter_cross_assoc,
tol_cross_assoc,
epcsaft_variant: epcsaft_variant.into(),
epcsaft_variant,
};
let residual = Arc::new(ResidualModel::ElectrolytePcSaft(
ElectrolytePcSaft::with_options(Arc::new(parameters.try_convert()?), options),
Expand Down
67 changes: 29 additions & 38 deletions py-feos/src/eos/pcsaft.rs
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Expand Up @@ -8,36 +8,10 @@ use crate::residual::ResidualModel;
use feos::pcsaft::PcSaftFunctional;
use feos::pcsaft::{DQVariants, PcSaft, PcSaftOptions};
use feos_core::{Components, EquationOfState};
use pyo3::exceptions::PyValueError;
use pyo3::prelude::*;
use std::sync::Arc;

#[derive(Clone, Copy, PartialEq)]
#[pyclass(name = "DQVariants", eq, eq_int)]
pub enum PyDQVariants {
DQ35,
DQ44,
}

impl From<DQVariants> for PyDQVariants {
fn from(value: DQVariants) -> Self {
use DQVariants::*;
match value {
DQ35 => Self::DQ35,
DQ44 => Self::DQ44,
}
}
}

impl From<PyDQVariants> for DQVariants {
fn from(value: PyDQVariants) -> Self {
use PyDQVariants::*;
match value {
DQ35 => Self::DQ35,
DQ44 => Self::DQ44,
}
}
}

#[pymethods]
impl PyEquationOfState {
/// PC-SAFT equation of state.
Expand All @@ -52,32 +26,40 @@ impl PyEquationOfState {
/// Maximum number of iterations for cross association. Defaults to 50.
/// tol_cross_assoc : float, optional
/// Tolerance for convergence of cross association. Defaults to 1e-10.
/// dq_variant : DQVariants, optional
/// Combination rule used in the dipole/quadrupole term. Defaults to 'DQVariants.DQ35'
/// dq_variant : "dq35" | "dq44", optional
/// Combination rule used in the dipole/quadrupole term. Defaults to "dq35"
///
/// Returns
/// -------
/// EquationOfState
/// The PC-SAFT equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "pcsaft")]
#[staticmethod]
#[pyo3(
signature = (parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, dq_variant=PyDQVariants::DQ35),
text_signature = "(parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, dq_variant)"
signature = (parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, dq_variant="dq35"),
text_signature = r#"(parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, dq_variant="dq35")"#
)]
pub fn pcsaft(
parameters: &Bound<'_, PyAny>,
max_eta: f64,
max_iter_cross_assoc: usize,
tol_cross_assoc: f64,
dq_variant: PyDQVariants,
dq_variant: &str,
) -> PyResult<Self> {
let dq_variant = match dq_variant {
"dq35" => DQVariants::DQ35,
"dq44" => DQVariants::DQ44,
_ => {
return Err(PyErr::new::<PyValueError, _>(
r#"dq_variant must be "dq35" or "dq44""#.to_string(),
))
}
};
let options = PcSaftOptions {
max_eta,
max_iter_cross_assoc,
tol_cross_assoc,
dq_variant: dq_variant.into(),
dq_variant,
};
let parameters = if let Ok(parameters) = parameters.extract::<PyParameters>() {
parameters.try_convert()
Expand Down Expand Up @@ -121,22 +103,31 @@ impl PyHelmholtzEnergyFunctional {
#[cfg(feature = "pcsaft")]
#[staticmethod]
#[pyo3(
signature = (parameters, fmt_version=PyFMTVersion::WhiteBear, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, dq_variant=PyDQVariants::DQ35),
text_signature = "(parameters, fmt_version, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, dq_variant)"
signature = (parameters, fmt_version=PyFMTVersion::WhiteBear, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, dq_variant="dq35"),
text_signature = r#"(parameters, fmt_version, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, dq_variant="dq35")"#
)]
fn pcsaft(
parameters: crate::parameter::PyParameters,
fmt_version: PyFMTVersion,
max_eta: f64,
max_iter_cross_assoc: usize,
tol_cross_assoc: f64,
dq_variant: PyDQVariants,
dq_variant: &str,
) -> PyResult<PyEquationOfState> {
let dq_variant = match dq_variant {
"dq35" => DQVariants::DQ35,
"dq44" => DQVariants::DQ44,
_ => {
return Err(PyErr::new::<PyValueError, _>(
r#"dq_variant must be "dq35" or "dq44""#.to_string(),
))
}
};
let options = PcSaftOptions {
max_eta,
max_iter_cross_assoc,
tol_cross_assoc,
dq_variant: dq_variant.into(),
dq_variant,
};
let func = Arc::new(ResidualModel::PcSaftFunctional(
PcSaftFunctional::with_options(
Expand Down
2 changes: 0 additions & 2 deletions py-feos/src/eos/pets.rs
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Expand Up @@ -25,7 +25,6 @@ impl PyEquationOfState {
/// EquationOfState
/// The PeTS equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "pets")]
#[staticmethod]
#[pyo3(signature = (parameters, max_eta=0.5), text_signature = "(parameters, max_eta=0.5)")]
fn pets(parameters: PyParameters, max_eta: f64) -> PyResult<Self> {
Expand Down Expand Up @@ -57,7 +56,6 @@ impl PyHelmholtzEnergyFunctional {
/// Returns
/// -------
/// HelmholtzEnergyFunctional
#[cfg(feature = "pets")]
#[staticmethod]
#[pyo3(
signature = (parameters, fmt_version=PyFMTVersion::WhiteBear, max_eta=0.5),
Expand Down
1 change: 0 additions & 1 deletion py-feos/src/eos/saftvrmie.rs
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Expand Up @@ -25,7 +25,6 @@ impl PyEquationOfState {
/// EquationOfState
/// The SAFT-VR Mie equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "saftvrmie")]
#[staticmethod]
#[pyo3(
signature = (parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10),
Expand Down
2 changes: 0 additions & 2 deletions py-feos/src/eos/saftvrqmie.rs
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Expand Up @@ -27,7 +27,6 @@ impl PyEquationOfState {
/// EquationOfState
/// The SAFT-VRQ Mie equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "saftvrqmie")]
#[staticmethod]
#[pyo3(
signature = (parameters, max_eta=0.5, inc_nonadd_term=true),
Expand Down Expand Up @@ -66,7 +65,6 @@ impl PyHelmholtzEnergyFunctional {
/// Returns
/// -------
/// HelmholtzEnergyFunctional
#[cfg(feature = "saftvrqmie")]
#[staticmethod]
#[pyo3(
signature = (parameters, fmt_version=PyFMTVersion::WhiteBear, max_eta=0.5, inc_nonadd_term=true),
Expand Down
58 changes: 17 additions & 41 deletions py-feos/src/eos/uvtheory.rs
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Expand Up @@ -2,39 +2,10 @@ use super::PyEquationOfState;
use crate::{ideal_gas::IdealGasModel, parameter::PyParameters, residual::ResidualModel};
use feos::uvtheory::{Perturbation, UVTheory, UVTheoryOptions};
use feos_core::{Components, EquationOfState};
use pyo3::exceptions::PyValueError;
use pyo3::prelude::*;
use std::sync::Arc;

#[derive(Clone, Copy, PartialEq)]
#[pyclass(name = "Perturbation", eq, eq_int)]
pub enum PyPerturbation {
BarkerHenderson,
WeeksChandlerAndersen,
WeeksChandlerAndersenB3,
}

impl From<Perturbation> for PyPerturbation {
fn from(value: Perturbation) -> Self {
use Perturbation::*;
match value {
BarkerHenderson => Self::BarkerHenderson,
WeeksChandlerAndersen => Self::WeeksChandlerAndersen,
WeeksChandlerAndersenB3 => Self::WeeksChandlerAndersenB3,
}
}
}

impl From<PyPerturbation> for Perturbation {
fn from(value: PyPerturbation) -> Self {
use PyPerturbation::*;
match value {
BarkerHenderson => Self::BarkerHenderson,
WeeksChandlerAndersen => Self::WeeksChandlerAndersen,
WeeksChandlerAndersenB3 => Self::WeeksChandlerAndersenB3,
}
}
}

#[pymethods]
impl PyEquationOfState {
/// UV-Theory equation of state.
Expand All @@ -45,28 +16,33 @@ impl PyEquationOfState {
/// The parameters of the UV-theory equation of state to use.
/// max_eta : float, optional
/// Maximum packing fraction. Defaults to 0.5.
/// perturbation : Perturbation, optional
/// Division type of the Mie potential. Defaults to WCA division.
/// perturbation : "BH" | "WCA" | "WCA_B3", optional
/// Division type of the Mie potential. Defaults to "WCA".
///
/// Returns
/// -------
/// EquationOfState
/// The UV-Theory equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "uvtheory")]
#[staticmethod]
#[pyo3(
signature = (parameters, max_eta=0.5, perturbation=PyPerturbation::WeeksChandlerAndersen),
text_signature = "(parameters, max_eta=0.5, perturbation)"
signature = (parameters, max_eta=0.5, perturbation="WCA"),
text_signature = r#"(parameters, max_eta=0.5, perturbation="WCA")"#
)]
fn uvtheory(
parameters: PyParameters,
max_eta: f64,
perturbation: PyPerturbation,
) -> PyResult<Self> {
fn uvtheory(parameters: PyParameters, max_eta: f64, perturbation: &str) -> PyResult<Self> {
let perturbation = match perturbation {
"BH" => Perturbation::BarkerHenderson,
"WCA" => Perturbation::WeeksChandlerAndersen,
"WCA_B3" => Perturbation::WeeksChandlerAndersenB3,
_ => {
return Err(PyErr::new::<PyValueError, _>(
r#"perturbation must be "BH", "WCA" or "WCA_B3""#.to_string(),
))
}
};
let options = UVTheoryOptions {
max_eta,
perturbation: perturbation.into(),
perturbation,
};
let residual = Arc::new(ResidualModel::UVTheory(UVTheory::with_options(
Arc::new(parameters.try_convert()?),
Expand Down