Adjustment for Python interface. DFT + Python not yet working

feos-org · prehner · Jul 7, 2023 · Jun 1, 2023 · Jun 1, 2023 · Jun 1, 2023
commit 4cc8d31c89b1547e89f1c3acadb35e1ea868fdb7
diff --git a/feos-core/src/python/mod.rs b/feos-core/src/python/mod.rs
@@ -6,7 +6,7 @@ pub mod cubic;
 mod equation_of_state;
 pub mod joback;
 pub mod parameter;
-// mod phase_equilibria;
+mod phase_equilibria;
 mod state;
 pub mod user_defined;
 

diff --git a/feos-core/src/python/phase_equilibria.rs b/feos-core/src/python/phase_equilibria.rs
@@ -237,20 +237,6 @@ macro_rules! impl_phase_equilibrium {
                 PyState(self.0.liquid().clone())
             }
 
-            /// Calculate a new PhaseEquilibrium with the given chemical potential.
-            /// The temperature remains constant, but the states are not in
-            /// a mechanical equilibrium anymore.
-            ///
-            /// Parameters
-            /// ----------
-            /// chemical_potential: SIArray1
-            ///     The new chemical potential
-            ///
-            fn update_chemical_potential(slf: &PyCell<Self>, chemical_potential: &PySIArray1) -> PyResult<()> {
-                slf.borrow_mut().0.update_chemical_potential(chemical_potential)?;
-                Ok(())
-            }
-
             /// Calculate the pure component vapor-liquid equilibria for all
             /// components in the system.
             ///

diff --git a/feos-core/src/python/state.rs b/feos-core/src/python/state.rs
@@ -696,18 +696,11 @@ macro_rules! impl_state {
 
             /// Return partial molar entropy of each component.
             ///
-            /// Parameters
-            /// ----------
-            /// contributions: Contributions, optional
-            ///     the contributions of the helmholtz energy.
-            ///     Defaults to Contributions.Total.
-            ///
             /// Returns
             /// -------
             /// SIArray1
-            #[pyo3(signature = (contributions=Contributions::Total), text_signature = "($self, contributions)")]
-            fn partial_molar_entropy(&self, contributions: Contributions) -> PySIArray1 {
-                PySIArray1::from(self.0.partial_molar_entropy(contributions))
+            fn partial_molar_entropy(&self) -> PySIArray1 {
+                PySIArray1::from(self.0.partial_molar_entropy())
             }
 
             /// Return enthalpy.
@@ -745,18 +738,11 @@ macro_rules! impl_state {
 
             /// Return partial molar enthalpy of each component.
             ///
-            /// Parameters
-            /// ----------
-            /// contributions: Contributions, optional
-            ///     the contributions of the helmholtz energy.
-            ///     Defaults to Contributions.Total.
-            ///
             /// Returns
             /// -------
             /// SIArray1
-            #[pyo3(signature = (contributions=Contributions::Total), text_signature = "($self, contributions)")]
-            fn partial_molar_enthalpy(&self, contributions: Contributions) -> PySIArray1 {
-                PySIArray1::from(self.0.partial_molar_enthalpy(contributions))
+            fn partial_molar_enthalpy(&self) -> PySIArray1 {
+                PySIArray1::from(self.0.partial_molar_enthalpy())
             }
 
             /// Return helmholtz_energy.

diff --git a/feos-derive/src/dft.rs b/feos-derive/src/dft.rs
@@ -106,12 +106,6 @@ fn impl_helmholtz_energy_functional(
             Self::#name(functional) => functional.contributions()
         }
     });
-    let ideal_gas = variants.iter().map(|v| {
-        let name = &v.ident;
-        quote! {
-            Self::#name(functional) => functional.ideal_gas()
-        }
-    });
 
     let mut bond_lengths = Vec::new();
     for v in variants.iter() {
@@ -145,11 +139,6 @@ fn impl_helmholtz_energy_functional(
                     #(#contributions,)*
                 }
             }
-            fn ideal_gas(&self) -> &dyn IdealGasContribution {
-                match self {
-                    #(#ideal_gas,)*
-                }
-            }
             fn bond_lengths(&self, temperature: f64) -> UnGraph<(), f64> {
                 match self {
                     #(#bond_lengths,)*

diff --git a/feos-dft/src/adsorption/mod.rs b/feos-dft/src/adsorption/mod.rs
@@ -2,8 +2,8 @@
 use super::functional::{HelmholtzEnergyFunctional, DFT};
 use super::solver::DFTSolver;
 use feos_core::{
-    Components, Contributions, DensityInitialization, EosError, EosResult, EosUnit, Residual,
-    SolverOptions, State, StateBuilder,
+    Components, Contributions, DensityInitialization, EosResult, EosUnit, Residual, SolverOptions,
+    State, StateBuilder,
 };
 use ndarray::{Array1, Dimension, Ix1, Ix3, RemoveAxis};
 use quantity::si::{SIArray1, SIArray2, SINumber, SIUnit};

diff --git a/src/gc_pcsaft/python/mod.rs b/src/gc_pcsaft/python/mod.rs
@@ -3,11 +3,9 @@ use super::dft::GcPcSaftFunctionalParameters;
 use super::eos::GcPcSaftEosParameters;
 use super::record::GcPcSaftRecord;
 use crate::association::PyAssociationRecord;
-use feos_core::joback::JobackRecord;
 use feos_core::parameter::{
     BinaryRecord, IdentifierOption, ParameterError, ParameterHetero, SegmentRecord,
 };
-use feos_core::python::joback::PyJobackRecord;
 use feos_core::python::parameter::{PyBinarySegmentRecord, PyChemicalRecord, PyIdentifier};
 use feos_core::{impl_json_handling, impl_parameter_from_segments, impl_segment_record};
 #[cfg(feature = "dft")]
@@ -77,12 +75,7 @@ impl PyGcPcSaftRecord {
 
 impl_json_handling!(PyGcPcSaftRecord);
 
-impl_segment_record!(
-    GcPcSaftRecord,
-    PyGcPcSaftRecord,
-    JobackRecord,
-    PyJobackRecord
-);
+impl_segment_record!(GcPcSaftRecord, PyGcPcSaftRecord);
 
 #[pyclass(name = "GcPcSaftEosParameters")]
 #[pyo3(
@@ -156,7 +149,6 @@ pub fn gc_pcsaft(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
     m.add_class::<PyIdentifier>()?;
     m.add_class::<IdentifierOption>()?;
     m.add_class::<PyChemicalRecord>()?;
-    m.add_class::<PyJobackRecord>()?;
     m.add_class::<PyAssociationRecord>()?;
 
     m.add_class::<PyGcPcSaftRecord>()?;

diff --git a/src/lib.rs b/src/lib.rs
@@ -34,10 +34,10 @@
 #![warn(clippy::all)]
 #![allow(clippy::too_many_arguments)]
 #![allow(deprecated)]
-// #[cfg(feature = "dft")]
-// mod dft;
-// #[cfg(feature = "dft")]
-// pub use dft::FunctionalVariant;
+#[cfg(feature = "dft")]
+mod dft;
+#[cfg(feature = "dft")]
+pub use dft::FunctionalVariant;
 mod eos;
 pub use eos::{IdealGasModel, ResidualModel};
 

diff --git a/src/pcsaft/python.rs b/src/pcsaft/python.rs
@@ -1,11 +1,9 @@
 use super::parameters::{PcSaftBinaryRecord, PcSaftParameters, PcSaftRecord};
 use super::DQVariants;
-use feos_core::joback::JobackRecord;
 use feos_core::parameter::{
     BinaryRecord, Identifier, IdentifierOption, Parameter, ParameterError, PureRecord,
     SegmentRecord,
 };
-use feos_core::python::joback::PyJobackRecord;
 use feos_core::python::parameter::*;
 use feos_core::*;
 use ndarray::Array2;

diff --git a/src/pets/dft/mod.rs b/src/pets/dft/mod.rs
@@ -2,9 +2,8 @@ use super::eos::PetsOptions;
 use super::parameters::PetsParameters;
 use crate::hard_sphere::{FMTContribution, FMTVersion};
 use dispersion::AttractiveFunctional;
-use feos_core::joback::Joback;
 use feos_core::parameter::Parameter;
-use feos_core::{IdealGasContribution, MolarWeight};
+use feos_core::MolarWeight;
 use feos_dft::adsorption::FluidParameters;
 use feos_dft::solvation::PairPotential;
 use feos_dft::{FunctionalContribution, HelmholtzEnergyFunctional, MoleculeShape, DFT};
@@ -25,7 +24,6 @@ pub struct PetsFunctional {
     fmt_version: FMTVersion,
     options: PetsOptions,
     contributions: Vec<Box<dyn FunctionalContribution>>,
-    joback: Joback,
 }
 
 impl PetsFunctional {
@@ -74,17 +72,11 @@ impl PetsFunctional {
             contributions.push(Box::new(att));
         }
 
-        let joback = match &parameters.joback_records {
-            Some(joback_records) => Joback::new(joback_records.clone()),
-            None => Joback::default(parameters.sigma.len()),
-        };
-
         Self {
             parameters,
             fmt_version,
             options: pets_options,
             contributions,
-            joback,
         }
         .into()
     }
@@ -111,10 +103,6 @@ impl HelmholtzEnergyFunctional for PetsFunctional {
     fn contributions(&self) -> &[Box<dyn FunctionalContribution>] {
         &self.contributions
     }
-
-    fn ideal_gas(&self) -> &dyn IdealGasContribution {
-        &self.joback
-    }
 }
 
 impl MolarWeight for PetsFunctional {

diff --git a/src/pets/python.rs b/src/pets/python.rs
@@ -1,7 +1,5 @@
 use super::parameters::*;
-use feos_core::joback::JobackRecord;
 use feos_core::parameter::*;
-use feos_core::python::joback::PyJobackRecord;
 use feos_core::python::parameter::*;
 use feos_core::{impl_binary_record, impl_json_handling, impl_parameter, impl_pure_record};
 use ndarray::Array2;
@@ -69,7 +67,7 @@ impl PyPetsRecord {
 }
 
 impl_json_handling!(PyPetsRecord);
-impl_pure_record!(PetsRecord, PyPetsRecord, JobackRecord, PyJobackRecord);
+impl_pure_record!(PetsRecord, PyPetsRecord);
 
 #[pyclass(name = "PetsBinaryRecord")]
 #[pyo3(
@@ -180,7 +178,6 @@ impl PyPetsParameters {
                     identifier,
                     molarweight.as_ref().map_or(1.0, |v| v[i]),
                     model_record,
-                    None,
                 )
                 // Hier Ideal Gas anstatt None???
             })
@@ -239,7 +236,6 @@ impl PyPetsParameters {
             ),
             molarweight.map_or(1.0, |v| v),
             PetsRecord::new(sigma, epsilon_k, viscosity, diffusion, thermal_conductivity),
-            None,
         );
         Self(Arc::new(PetsParameters::new_pure(pure_record)))
     }
@@ -265,7 +261,6 @@ pub fn pets(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
     m.add_class::<PyIdentifier>()?;
     m.add_class::<IdentifierOption>()?;
     m.add_class::<PyChemicalRecord>()?;
-    m.add_class::<PyJobackRecord>()?;
 
     m.add_class::<PyPetsRecord>()?;
     m.add_class::<PyPureRecord>()?;

diff --git a/src/python/cubic.rs b/src/python/cubic.rs
@@ -1,5 +1,4 @@
 use feos_core::python::cubic::*;
-use feos_core::python::joback::PyJobackRecord;
 use feos_core::python::parameter::*;
 use pyo3::prelude::*;
 

diff --git a/src/python/dft.rs b/src/python/dft.rs
@@ -21,6 +21,7 @@ use crate::saftvrqmie::python::PySaftVRQMieParameters;
 #[cfg(feature = "saftvrqmie")]
 use crate::saftvrqmie::{FeynmanHibbsOrder, SaftVRQMieFunctional, SaftVRQMieOptions};
 
+use crate::eos::IdealGasModel;
 use feos_core::*;
 use feos_dft::adsorption::*;
 use feos_dft::interface::*;
@@ -33,14 +34,14 @@ use pyo3::exceptions::{PyIndexError, PyValueError};
 use pyo3::prelude::*;
 #[cfg(feature = "estimator")]
 use pyo3::wrap_pymodule;
-use quantity::python::{PySINumber, PySIArray1, PySIArray2, PySIArray3, PySIArray4};
+use quantity::python::{PySIArray1, PySIArray2, PySIArray3, PySIArray4, PySINumber};
 use quantity::si::*;
 use std::collections::HashMap;
 use std::sync::Arc;
 
 #[pyclass(name = "HelmholtzEnergyFunctional")]
 #[derive(Clone)]
-pub struct PyFunctionalVariant(pub Arc<DFT<FunctionalVariant>>);
+pub struct PyFunctionalVariant(pub Arc<DFT<EquationOfState<IdealGasModel, FunctionalVariant>>>);
 
 #[pymethods]
 impl PyFunctionalVariant {
@@ -84,9 +85,13 @@ impl PyFunctionalVariant {
             tol_cross_assoc,
             dq_variant,
         };
-        Self(Arc::new(
-            PcSaftFunctional::with_options(parameters.0, fmt_version, options).into(),
-        ))
+        let functional = Arc::new(PcSaftFunctional::with_options(
+            parameters.0,
+            fmt_version,
+            options,
+        ));
+        let ideal_gas = Arc::new(IdealGasModel::NoModel(functional.components()));
+        Self(Arc::new(EquationOfState::new(ideal_gas, functional).into()))
     }
 
     /// (heterosegmented) group contribution PC-SAFT Helmholtz energy functional.

diff --git a/src/python/eos.rs b/src/python/eos.rs
@@ -39,9 +39,9 @@ use pyo3::prelude::*;
 #[cfg(feature = "estimator")]
 use pyo3::wrap_pymodule;
 use quantity::python::{PySINumber, PySIArray1, PySIArray2};
+use std::sync::Arc;
 use quantity::si::*;
 use std::collections::HashMap;
-use std::sync::Arc;
 
 /// Collection of equations of state.
 #[pyclass(name = "EquationOfState")]
@@ -93,7 +93,7 @@ impl PyEquationOfState {
             parameters.0,
             options,
         )));
-        let ideal_gas = Arc::new(IdealGasModel::NoModel);
+        let ideal_gas = Arc::new(IdealGasModel::NoModel(residual.components()));
         Self(Arc::new(EquationOfState::new(ideal_gas, residual)))
     }
 
@@ -136,7 +136,7 @@ impl PyEquationOfState {
             parameters.0,
             options,
         )));
-        let ideal_gas = Arc::new(IdealGasModel::NoModel);
+        let ideal_gas = Arc::new(IdealGasModel::NoModel(residual.components()));
         Self(Arc::new(EquationOfState::new(ideal_gas, residual)))
     }
 
@@ -200,7 +200,7 @@ impl PyEquationOfState {
             parameters.0,
             options,
         )));
-        let ideal_gas = Arc::new(IdealGasModel::NoModel);
+        let ideal_gas = Arc::new(IdealGasModel::NoModel(residual.components()));
         Self(Arc::new(EquationOfState::new(ideal_gas, residual)))
     }
 
@@ -243,9 +243,9 @@ impl PyEquationOfState {
         let residual = Arc::new(ResidualModel::UVTheory(UVTheory::with_options(
             parameters.0,
             options,
-        )));
-        let ideal_gas = Arc::new(IdealGasModel::NoModel);
-        Self(Arc::new(EquationOfState::new(ideal_gas, residual)))
+        )?));
+        let ideal_gas = Arc::new(IdealGasModel::NoModel(residual.components()));
+        Ok(Self(Arc::new(EquationOfState::new(ideal_gas, residual))))
     }
 
     /// SAFT-VRQ Mie equation of state.
@@ -288,7 +288,7 @@ impl PyEquationOfState {
             parameters.0,
             options,
         )));
-        let ideal_gas = Arc::new(IdealGasModel::NoModel);
+        let ideal_gas = Arc::new(IdealGasModel::NoModel(residual.components()));
         Self(Arc::new(EquationOfState::new(ideal_gas, residual)))
     }
 
@@ -320,7 +320,7 @@ impl PyEquationOfState {
     /// -------
     /// EquationOfState
     fn joback(&self, parameters: Vec<PyJobackRecord>) -> Self {
-        let records = Arc::new(parameters.iter().map(|p| p.0.clone()).collect());
+        let records = parameters.iter().map(|p| p.0.clone()).collect();
         let ideal_gas = Arc::new(IdealGasModel::Joback(Joback::new(records)));
         Self(Arc::new(EquationOfState::new(ideal_gas, self.0.residual.clone())))
     }
@@ -331,7 +331,7 @@ impl_virial_coefficients!(PyEquationOfState);
 impl_state!(EquationOfState<IdealGasModel, ResidualModel>, PyEquationOfState);
 impl_state_molarweight!(EquationOfState<IdealGasModel, ResidualModel>, PyEquationOfState);
 impl_state_entropy_scaling!(EquationOfState<IdealGasModel, ResidualModel>, PyEquationOfState);
-// impl_phase_equilibrium!(IdealGasModel, ResidualModel, PyEquationOfState);
+impl_phase_equilibrium!(EquationOfState<IdealGasModel, ResidualModel>, PyEquationOfState);
 
 #[cfg(feature = "estimator")]
 impl_estimator!(EquationOfState<IdealGasModel, ResidualModel>, PyEquationOfState);

diff --git a/src/python/ideal_gas.rs b/src/python/ideal_gas.rs
@@ -1,5 +1,4 @@
 use feos_core::python::joback::PyJobackRecord;
-use feos_core::python::parameter::*;
 use pyo3::prelude::*;
 
 #[pymodule]