chemical potential contributions

feos-org · Mar 4, 2024 · 01a85d5 · 01a85d5
1 parent 742606e
commit 01a85d5
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Showing 3 changed files with 29 additions and 15 deletions.
diff --git a/feos-core/CHANGELOG.md b/feos-core/CHANGELOG.md
@@ -13,13 +13,15 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - Changed the interface for Helmholtz energy calculation in `Residual` and `IdealGas` which removes the need for the `HelmholtzEnergy` and `HelmholtzEnergyDual` traits and trait objects. [#226](https://github.com/feos-org/feos/pull/226)
 - Adjusted Python macros to account for the removal of trait objects. [#226](https://github.com/feos-org/feos/pull/226)
 - Changed deprecated `remove` method of `IndexMap` to `shift_remove`. [#226](https://github.com/feos-org/feos/pull/226)
+- Added `contributions` argument to `State::chemical_potential_contributions` and fixed the corresponding Python function. [#228](https://github.com/feos-org/feos/pull/228)
 
 ### Removed
 - Removed `HelmholtzEnergyDual`, `HelmholzEnergy`, `DeBroglieWavelengthDual` and `DeBroglieWavelength` traits. [#226](https://github.com/feos-org/feos/pull/226)
 
 ### Fixed
 - Added comparison for pressures of both phases in `PyPhaseDiagram.to_dict` to make the method work with `spinodal` constructor. [#224](https://github.com/feos-org/feos/pull/224)
 - Enforce the total moles when providing `State::new` with molefracs that do not add up to 1. [#227](https://github.com/feos-org/feos/pull/227)
+- 
 
 
 ## [0.6.1] 2024-01-11

diff --git a/feos-core/src/python/state.rs b/feos-core/src/python/state.rs
@@ -496,20 +496,24 @@ macro_rules! impl_state {
                 PySIArray1::from(self.0.chemical_potential(contributions))
             }
 
-            /// Return residual chemical potential contributions.
+            /// Return chemical potential contributions.
             ///
             /// Parameters
             /// ----------
             /// component: int
             ///     the component for which the contributions
             ///     are calculated
+            /// contributions: Contributions, optional
+            ///     the contributions of the Helmholtz energy.
+            ///     Defaults to Contributions.Total.
             ///
             /// Returns
             /// -------
             /// List[Tuple[str, SINumber]]
-            fn residual_chemical_potential_contributions(&self, component: usize) -> Vec<(String, PySINumber)> {
+            #[pyo3(signature = (component, contributions=Contributions::Total), text_signature = "($self, component, contributions)")]
+            fn chemical_potential_contributions(&self, component: usize, contributions: Contributions) -> Vec<(String, PySINumber)> {
                 self.0
-                    .chemical_potential_contributions(component)
+                    .chemical_potential_contributions(component, contributions)
                     .into_iter()
                     .map(|(s, q)| (s, PySINumber::from(q)))
                     .collect()

diff --git a/feos-core/src/state/properties.rs b/feos-core/src/state/properties.rs
@@ -252,22 +252,30 @@ impl<E: Residual + IdealGas> State<E> {
     }
 
     /// Chemical potential $\mu_i$ evaluated for each contribution of the equation of state.
-    pub fn chemical_potential_contributions(&self, component: usize) -> Vec<(String, MolarEnergy)> {
+    pub fn chemical_potential_contributions(
+        &self,
+        component: usize,
+        contributions: Contributions,
+    ) -> Vec<(String, MolarEnergy)> {
         let new_state = self.derive1(DN(component));
-        let contributions = self.eos.residual_helmholtz_energy_contributions(&new_state);
-        let mut res = Vec::with_capacity(contributions.len() + 1);
-        res.push((
-            self.eos.ideal_gas_model(),
-            MolarEnergy::from_reduced(
-                (self.eos.ideal_gas_helmholtz_energy(&new_state) * new_state.temperature).eps,
-            ),
-        ));
-        for (s, v) in contributions {
+        let mut res = Vec::new();
+        if let Contributions::IdealGas | Contributions::Total = contributions {
             res.push((
-                s,
-                MolarEnergy::from_reduced((v * new_state.temperature).eps),
+                self.eos.ideal_gas_model(),
+                MolarEnergy::from_reduced(
+                    (self.eos.ideal_gas_helmholtz_energy(&new_state) * new_state.temperature).eps,
+                ),
             ));
         }
+        if let Contributions::Residual | Contributions::Total = contributions {
+            let contributions = self.eos.residual_helmholtz_energy_contributions(&new_state);
+            for (s, v) in contributions {
+                res.push((
+                    s,
+                    MolarEnergy::from_reduced((v * new_state.temperature).eps),
+                ));
+            }
+        }
         res
     }