qol improvements

Cargo.toml

@@ -1,6 +1,6 @@
 [package]
 name = "feos-campd"
-version = "0.2.1"
+version = "0.2.2"
 authors = ["Philipp Rehner <[email protected]>"]
 edition = "2021"
 readme = "README.md"
@@ -24,7 +24,12 @@ serde = "1.0"
 serde_json = "1.0"
 itertools = "0.12"
 knitro_rs = { version = "0.2", path = "knitro_rs", optional = true }
-pyo3 = { version = "0.20", features = ["extension-module", "abi3", "abi3-py37"], optional = true }
+pyo3 = { version = "0.20", features = [
+    "extension-module",
+    "abi3",
+    "abi3-py37",
+    "indexmap",
+], optional = true }
 numpy = { version = "0.20", optional = true }
 quantity = { version = "0.7", optional = true }
 typenum = "1.17"
@@ -38,4 +43,4 @@ anyhow = "1.0"
 default = []
 knitro_12 = ["knitro_rs/knitro_12"]
 knitro_13 = ["knitro_rs/knitro_13"]
-python = ["pyo3", "numpy", "knitro_12", "quantity/python", "feos-core/python"]
+python = ["pyo3", "numpy", "knitro_12", "quantity/python", "feos-core/python"]

src/python/molecule.rs

@@ -1,5 +1,6 @@
 use crate::CoMTCAMD;
 use crate::{molecule::Disjunction, MolecularRepresentation, SuperMolecule};
+use indexmap::IndexMap;
 use pyo3::prelude::*;
 use std::collections::HashMap;
 
@@ -32,6 +33,10 @@ impl PyCoMTCAMD {
     fn get_initial_values_molecules(&self, molecule: &str) -> Vec<f64> {
         self.0.get_initial_values_molecules(molecule)
     }
+
+    fn parameter_variables(&self, y: Vec<f64>) -> IndexMap<String, f64> {
+        self.0.evaluate_feature_variables(&y)
+    }
 }
 
 #[derive(Clone)]

src/python/property.rs

@@ -1,6 +1,7 @@
-use super::PySuperMolecule;
-use crate::{GcPcSaftPropertyModel, PcSaftPropertyModel};
+use super::{eos::pcsaft::PyPcSaft, PySuperMolecule};
+use crate::{GcPcSaftPropertyModel, PcSaftPropertyModel, PropertyModel};
 use feos_core::parameter::IdentifierOption;
+use indexmap::IndexMap;
 use pyo3::prelude::*;
 
 #[pyclass(name = "PcSaftPropertyModel")]
@@ -42,6 +43,20 @@ impl PyPcSaftPropertyModel {
             symmetry_constraints,
         )?))
     }
+
+    fn build_eos_pure(&self, feature_variables: [IndexMap<String, f64>; 1]) -> PyPcSaft {
+        let p = self.0.evaluate_parameter_variables(&feature_variables);
+        PyPcSaft(<PcSaftPropertyModel as PropertyModel<1>>::build_eos(
+            &self.0, &p,
+        ))
+    }
+
+    fn build_eos_binary(&self, feature_variables: [IndexMap<String, f64>; 2]) -> PyPcSaft {
+        let p = self.0.evaluate_parameter_variables(&feature_variables);
+        PyPcSaft(<PcSaftPropertyModel as PropertyModel<2>>::build_eos(
+            &self.0, &p,
+        ))
+    }
 }
 
 #[pyclass(name = "GcPcSaftPropertyModel")]

src/solver/mod.rs

@@ -31,12 +31,11 @@ impl<'a, R, P, const N: usize> OptimizationProblemCallback<'a, R, P, N> {
 }
 
 impl<
-        'a,
         E: Residual + IdealGas,
         R: PropertyModel<N, EquationOfState = E>,
         P: ProcessModel<E>,
         const N: usize,
-    > EvalCallback for OptimizationProblemCallback<'a, R, P, N>
+    > EvalCallback for OptimizationProblemCallback<'_, R, P, N>
 {
     fn callback(&self, x: &[f64], obj: &mut f64, c: &mut [f64]) -> i32 {
         match self.evaluate(x) {
@@ -59,12 +58,11 @@ impl<
 }
 
 impl<
-        'a,
         E: Residual + IdealGas,
         R: PropertyModel<N, EquationOfState = E>,
         P: ProcessModel<E>,
         const N: usize,
-    > OptimizationProblemCallback<'a, R, P, N>
+    > OptimizationProblemCallback<'_, R, P, N>
 {
     fn evaluate(&self, vars: &[f64]) -> EosResult<(f64, Vec<f64>)> {
         let x = &vars[..self.process_vars];

src/solver/process_optimization.rs

@@ -19,8 +19,8 @@ impl<'a, R, P, const N: usize> ProcessCallback<'a, R, P, N> {
     }
 }
 
-impl<'a, R: PropertyModel<N>, P: ProcessModel<R::EquationOfState>, const N: usize> EvalCallback
-    for ProcessCallback<'a, R, P, N>
+impl<R: PropertyModel<N>, P: ProcessModel<R::EquationOfState>, const N: usize> EvalCallback
+    for ProcessCallback<'_, R, P, N>
 {
     fn callback(&self, x: &[f64], obj: &mut f64, c: &mut [f64]) -> i32 {
         let (x, p) = x.split_at(self.process.variables().len());

tests/orc.rs

@@ -1,10 +1,9 @@
 use anyhow::Result;
 use feos::core::parameter::{IdentifierOption, Parameter};
-use feos::core::{EosResult, EquationOfState};
+use feos::core::EquationOfState;
 use feos::ideal_gas::{Joback, JobackRecord};
 use feos::pcsaft::{PcSaft, PcSaftParameters};
 use feos_campd::process::{OrganicRankineCycle, ProcessModel};
-use feos_campd::ProcessVariables;
 #[cfg(feature = "knitro_rs")]
 use indexmap::IndexMap;
 use std::fs::File;
@@ -334,22 +333,3 @@ fn test_supermolecule_disjunct_oa() -> Result<()> {
     );
     Ok(())
 }
-
-struct NoModel;
-impl<E> ProcessModel<E> for NoModel {
-    fn variables(&self) -> ProcessVariables {
-        vec![].into()
-    }
-
-    fn equality_constraints(&self) -> usize {
-        0
-    }
-
-    fn inequality_constraints(&self) -> usize {
-        0
-    }
-
-    fn solve(&self, _: &Arc<E>, _: &[f64]) -> EosResult<(f64, Vec<f64>, Vec<f64>)> {
-        Ok((0.0, vec![], vec![]))
-    }
-}