Add dq_variant to PcSaftOptions (#11)

prehner · web-flow · commit 950ec5dfb91b · 2022-01-10T12:33:36.000+01:00
diff --git a/src/eos/mod.rs b/src/eos/mod.rs
@@ -34,6 +34,7 @@ pub struct PcSaftOptions {
     pub max_eta: f64,
     pub max_iter_cross_assoc: usize,
     pub tol_cross_assoc: f64,
+    pub dq_variant: DQVariants,
 }
 
 impl Default for PcSaftOptions {
@@ -42,6 +43,7 @@ impl Default for PcSaftOptions {
             max_eta: 0.5,
             max_iter_cross_assoc: 50,
             tol_cross_assoc: 1e-10,
+            dq_variant: DQVariants::DQ35,
         }
     }
 }
@@ -82,7 +84,7 @@ impl PcSaft {
         if parameters.ndipole > 0 && parameters.nquadpole > 0 {
             contributions.push(Box::new(DipoleQuadrupole {
                 parameters: parameters.clone(),
-                variant: DQVariants::DQ35,
+                variant: options.dq_variant,
             }));
         };
         match parameters.nassoc {
diff --git a/src/python/eos.rs b/src/python/eos.rs
@@ -1,4 +1,5 @@
 use super::parameters::PyPcSaftParameters;
+use crate::eos::polar::DQVariants;
 use crate::eos::{PcSaft, PcSaftOptions};
 use feos_core::python::{PyContributions, PyVerbosity};
 use feos_core::utils::{
@@ -14,6 +15,16 @@ use quantity::si::*;
 use std::collections::HashMap;
 use std::rc::Rc;
 
+impl From<&str> for DQVariants {
+    fn from(str: &str) -> Self {
+        match str {
+            "dq35" => Self::DQ35,
+            "dq44" => Self::DQ44,
+            _ => panic!("dq_variant must be either \"dq35\" or \"dq44\""),
+        }
+    }
+}
+
 /// Initialize PC-SAFT equation of state.
 ///
 /// Parameters
@@ -26,16 +37,16 @@ use std::rc::Rc;
 ///     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
 /// -------
 /// PcSaft
 ///     The PC-SAFT equation of state that can be used to compute thermodynamic
 ///     states.
 #[pyclass(name = "PcSaft", unsendable)]
-#[pyo3(
-    text_signature = "(parameters, max_eta, max_iter_cross_assoc, tol_cross_assoc, joback_parameters)"
-)]
+#[pyo3(text_signature = "(parameters, max_eta, max_iter_cross_assoc, tol_cross_assoc, dq_variant)")]
 #[derive(Clone)]
 pub struct PyPcSaft(pub Rc<PcSaft>);
 
@@ -45,18 +56,21 @@ impl PyPcSaft {
     #[args(
         max_eta = "0.5",
         max_iter_cross_assoc = "50",
-        tol_cross_assoc = "1e-10"
+        tol_cross_assoc = "1e-10",
+        dq_variant = "\"dq35\""
     )]
     fn new(
         parameters: PyPcSaftParameters,
         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(PcSaft::with_options(parameters.0, options)))
     }

Original file line number	Diff line number	Diff line change
`@@ -34,6 +34,7 @@ pub struct PcSaftOptions {`
`34`	`34`	`pub max_eta: f64,`
`35`	`35`	`pub max_iter_cross_assoc: usize,`
`36`	`36`	`pub tol_cross_assoc: f64,`
	`37`	`+ pub dq_variant: DQVariants,`
`37`	`38`	`}`
`38`	`39`
`39`	`40`	`impl Default for PcSaftOptions {`
`@@ -42,6 +43,7 @@ impl Default for PcSaftOptions {`
`42`	`43`	`max_eta: 0.5,`
`43`	`44`	`max_iter_cross_assoc: 50,`
`44`	`45`	`tol_cross_assoc: 1e-10,`
	`46`	`+ dq_variant: DQVariants::DQ35,`
`45`	`47`	`}`
`46`	`48`	`}`
`47`	`49`	`}`
`@@ -82,7 +84,7 @@ impl PcSaft {`
`82`	`84`	`if parameters.ndipole > 0 && parameters.nquadpole > 0 {`
`83`	`85`	`contributions.push(Box::new(DipoleQuadrupole {`
`84`	`86`	`parameters: parameters.clone(),`
`85`		`- variant: DQVariants::DQ35,`
	`87`	`+ variant: options.dq_variant,`
`86`	`88`	`}));`
`87`	`89`	`};`
`88`	`90`	`match parameters.nassoc {`