feos-org · prehner · Apr 4, 2022 · Mar 31, 2022 · Mar 31, 2022 · Apr 4, 2022
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -8,6 +8,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 ### Added
 - `PcSaftFunctional` now always uses `Joback` as ideal gas model if parameters are available. [#25](https://github.com/feos-org/feos-pcsaft/pull/25)
 
+### Changed
+- Added optional arguments to the constructor of `PcSaftFunctional` in Python to make it more analogous to `PcSaft`. [#34](https://github.com/feos-org/feos-pcsaft/pull/34)
+
 ## [0.1.0] - 2022-01-12
 ### Added
 - Initial release
diff --git a/build_wheel/src/dft.rs b/build_wheel/src/dft.rs
@@ -6,7 +6,7 @@ use feos_dft::python::*;
 use feos_dft::solvation::*;
 use feos_dft::*;
 use feos_pcsaft::python::*;
-use feos_pcsaft::PcSaftFunctional;
+use feos_pcsaft::{PcSaftFunctional, PcSaftOptions};
 use numpy::*;
 use pyo3::exceptions::PyValueError;
 use pyo3::prelude::*;
@@ -21,41 +21,55 @@ use std::rc::Rc;
 /// ----------
 /// parameters: PcSaftParameters
 ///     The set of PC-SAFT parameters.
+/// fmt_version: FMTVersion, optional
+///     The specific variant of the FMT term. Defaults to FMTVersion.WhiteBear
+/// max_eta : float, optional
+///     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
+///     Tolerance for convergence of cross association. Defaults to 1e-10.
+/// dq_variant : {'dq35', 'dq44'}, optional
+///     Combination rule used in the dipole/quadrupole term. Defaults to 'dq35'
 ///
 /// Returns
 /// -------
 /// PcSaftFunctional
 #[pyclass(name = "PcSaftFunctional", unsendable)]
-#[pyo3(text_signature = "(parameters)")]
+#[pyo3(
+    text_signature = "(parameters, fmt_version, max_eta, max_iter_cross_assoc, tol_cross_assoc, dq_variant)"
+)]
 #[derive(Clone)]
 pub struct PyPcSaftFunctional(pub Rc<DFT<PcSaftFunctional>>);
 
 #[pymethods]
 impl PyPcSaftFunctional {
     #[new]
-    fn new(parameters: PyPcSaftParameters) -> Self {
-        Self(Rc::new(PcSaftFunctional::new(parameters.0)))
-    }
-
-    /// PCP SAFT Helmholtz energy functional without simplifications
-    /// for pure components.
-    ///
-    /// Parameters
-    /// ----------
-    /// parameters: PcSaftParameters
-    ///     The set of SAFT parameters.
-    /// fmt_version: FMTVersion
-    ///     Specify the FMT term.
-    ///
-    /// Returns
-    /// -------
-    /// PcSaftFunctional
-    #[staticmethod]
-    #[pyo3(text_signature = "(parameters, fmt_version)")]
-    fn new_full(parameters: PyPcSaftParameters, fmt_version: FMTVersion) -> Self {
-        Self(Rc::new(PcSaftFunctional::new_full(
+    #[args(
+        fmt_version = "FMTVersion::WhiteBear",
+        max_eta = "0.5",
+        max_iter_cross_assoc = "50",
+        tol_cross_assoc = "1e-10",
+        dq_variant = "\"dq35\""
+    )]
+    fn new(
+        parameters: PyPcSaftParameters,
+        fmt_version: FMTVersion,
+        max_eta: f64,
+        max_iter_cross_assoc: usize,
+        tol_cross_assoc: f64,
+        dq_variant: &str,
+    ) -> Self {
+        let options = PcSaftOptions {
+            max_eta,
+            max_iter_cross_assoc,
+            tol_cross_assoc,
+            dq_variant: dq_variant.into(),
+        };
+        Self(Rc::new(PcSaftFunctional::with_options(
             parameters.0,
             fmt_version,
+            options,
         )))
     }
 }

diff --git a/src/dft/mod.rs b/src/dft/mod.rs
@@ -34,14 +34,14 @@ pub struct PcSaftFunctional {
 
 impl PcSaftFunctional {
     pub fn new(parameters: Rc<PcSaftParameters>) -> DFT<Self> {
-        Self::new_with_options(parameters, FMTVersion::WhiteBear, PcSaftOptions::default())
+        Self::with_options(parameters, FMTVersion::WhiteBear, PcSaftOptions::default())
     }
 
     pub fn new_full(parameters: Rc<PcSaftParameters>, fmt_version: FMTVersion) -> DFT<Self> {
-        Self::new_with_options(parameters, fmt_version, PcSaftOptions::default())
+        Self::with_options(parameters, fmt_version, PcSaftOptions::default())
     }
 
-    fn new_with_options(
+    pub fn with_options(
         parameters: Rc<PcSaftParameters>,
         fmt_version: FMTVersion,
         saft_options: PcSaftOptions,
@@ -106,7 +106,7 @@ impl PcSaftFunctional {
 
 impl HelmholtzEnergyFunctional for PcSaftFunctional {
     fn subset(&self, component_list: &[usize]) -> DFT<Self> {
-        Self::new_with_options(
+        Self::with_options(
             Rc::new(self.parameters.subset(component_list)),
             self.fmt_version,
             self.options,