feos-org · g-bauer · Mar 18, 2022 · Feb 25, 2022 · Mar 14, 2022 · Mar 14, 2022
diff --git a/build_wheel/Cargo.toml b/build_wheel/Cargo.toml
@@ -9,6 +9,8 @@ edition = "2018"
 crate-type = ["cdylib"]
 
 [dependencies]
+quantity = "0.5"
 feos-core = { path = "..", features = ["python"] }
 pyo3 = { version = "0.16", features = ["extension-module", "abi3", "abi3-py37"] }
+numpy = "0.16"
 
diff --git a/build_wheel/src/cubic.rs b/build_wheel/src/cubic.rs
@@ -0,0 +1,53 @@
+use feos_core::cubic::PengRobinson;
+use feos_core::python::cubic::PyPengRobinsonParameters;
+use feos_core::*;
+use numpy::convert::ToPyArray;
+use numpy::{PyArray1, PyArray2};
+use pyo3::exceptions::PyValueError;
+use pyo3::prelude::*;
+use quantity::python::*;
+use quantity::si::*;
+use std::collections::HashMap;
+use std::rc::Rc;
+
+/// A simple version of the Peng-Robinson equation of state.
+///
+/// Parameters
+/// ----------
+/// parameters : PengRobinsonParameters
+///     The parameters of the Peng-Robinson equation of state to use.
+///
+/// Returns
+/// -------
+/// PengRobinson
+#[pyclass(name = "PengRobinson", unsendable)]
+#[pyo3(text_signature = "(parameters)")]
+#[derive(Clone)]
+pub struct PyPengRobinson(pub Rc<PengRobinson>);
+
+#[pymethods]
+impl PyPengRobinson {
+    #[new]
+    fn new(parameters: PyPengRobinsonParameters) -> Self {
+        Self(Rc::new(PengRobinson::new(parameters.0.clone())))
+    }
+}
+
+impl_equation_of_state!(PyPengRobinson);
+impl_virial_coefficients!(PyPengRobinson);
+
+impl_state!(PengRobinson, PyPengRobinson);
+impl_state_molarweight!(PengRobinson, PyPengRobinson);
+impl_vle_state!(PengRobinson, PyPengRobinson);
+
+#[pymodule]
+pub fn cubic(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
+    m.add_class::<PyPengRobinson>()?;
+    m.add_class::<PyPengRobinsonParameters>()?;
+    m.add_class::<PyState>()?;
+    m.add_class::<PyPhaseDiagramPure>()?;
+    m.add_class::<PyPhaseDiagramBinary>()?;
+    m.add_class::<PyPhaseDiagramHetero>()?;
+    m.add_class::<PyPhaseEquilibrium>()?;
+    Ok(())
+}
diff --git a/build_wheel/src/lib.rs b/build_wheel/src/lib.rs
@@ -1,7 +1,41 @@
-use feos_core::python::feos_core;
+use feos_core::python::joback::PyJobackRecord;
+use feos_core::python::parameter::*;
+use feos_core::{Contributions, Verbosity};
 use pyo3::prelude::*;
+use pyo3::wrap_pymodule;
+use quantity::python::__PYO3_PYMODULE_DEF_QUANTITY;
+
+mod cubic;
+mod user_defined;
+use cubic::__PYO3_PYMODULE_DEF_CUBIC;
+use user_defined::__PYO3_PYMODULE_DEF_USER_DEFINED;
 
 #[pymodule]
-pub fn build_wheel(py: Python<'_>, m: &PyModule) -> PyResult<()> {
-    feos_core(py, m)
+pub fn feos_core(py: Python<'_>, m: &PyModule) -> PyResult<()> {
+    m.add_class::<PyIdentifier>()?;
+    m.add_class::<Verbosity>()?;
+    m.add_class::<Contributions>()?;
+    m.add_class::<PyChemicalRecord>()?;
+    m.add_class::<PyJobackRecord>()?;
+
+    m.add_wrapped(wrap_pymodule!(user_defined))?;
+    m.add_wrapped(wrap_pymodule!(cubic))?;
+    m.add_wrapped(wrap_pymodule!(quantity))?;
+
+    py.run(
+        "\
+import sys
+sys.modules['feos_core.cubic'] = cubic
+sys.modules['feos_core.user_defined'] = user_defined
+quantity.SINumber.__module__ = 'feos_core.si'
+quantity.SIArray1.__module__ = 'feos_core.si'
+quantity.SIArray2.__module__ = 'feos_core.si'
+quantity.SIArray3.__module__ = 'feos_core.si'
+quantity.SIArray4.__module__ = 'feos_core.si'
+sys.modules['feos_core.si'] = quantity
+    ",
+        None,
+        Some(m.dict()),
+    )?;
+    Ok(())
 }
diff --git a/build_wheel/src/user_defined.rs b/build_wheel/src/user_defined.rs
@@ -0,0 +1,69 @@
+use feos_core::python::user_defined::*;
+use feos_core::python::statehd::*;
+use feos_core::*;
+use numpy::convert::ToPyArray;
+use numpy::{PyArray1, PyArray2};
+use pyo3::exceptions::PyValueError;
+use pyo3::prelude::*;
+use quantity::python::*;
+use quantity::si::*;
+use std::collections::HashMap;
+use std::rc::Rc;
+
+
+/// Equation of state implemented as python class.
+///
+/// Parameters
+/// ----------
+/// obj : python class object
+///     The class that implements the equation of state.
+///
+/// Returns
+/// -------
+/// UserDefinedEos
+///
+/// Raises
+/// ------
+/// RunTimeError
+///     If the class does not implement all necessary methods.
+#[pyclass(name = "UserDefinedEos", unsendable)]
+#[derive(Clone)]
+#[pyo3(text_signature = "(obj)")]
+pub struct PyUserDefinedEos(Rc<PyEoSObj>);
+
+#[pymethods]
+impl PyUserDefinedEos {
+    #[new]
+    fn new(obj: Py<PyAny>) -> PyResult<Self> {
+        Ok(Self(Rc::new(PyEoSObj::new(obj)?)))
+    }
+}
+
+impl_equation_of_state!(PyUserDefinedEos);
+impl_virial_coefficients!(PyUserDefinedEos);
+impl_state!(PyEoSObj, PyUserDefinedEos);
+impl_state_molarweight!(PyEoSObj, PyUserDefinedEos);
+impl_vle_state!(PyEoSObj, PyUserDefinedEos);
+
+#[pymodule]
+pub fn user_defined(_py: Python, m: &PyModule) -> PyResult<()> {
+    m.add_class::<PyStateHD>()?;
+    m.add_class::<PyStateD>()?;
+    m.add_class::<PyStateDDV3>()?;
+    m.add_class::<PyStateD3>()?;
+    m.add_class::<PyStateF>()?;
+    m.add_class::<PyStateHDD>()?;
+    m.add_class::<PyStateHDDV2>()?;
+    m.add_class::<PyStateHDDV3>()?;
+    m.add_class::<PyStateD3D>()?;
+    m.add_class::<PyStateD3DV2>()?;
+    m.add_class::<PyStateD3DV3>()?;
+    m.add_class::<PyUserDefinedEos>()?;
+    m.add_class::<PyState>()?;
+    m.add_class::<PyPhaseEquilibrium>()?;
+    m.add_class::<PyPhaseDiagramPure>()?;
+    m.add_class::<PyPhaseDiagramBinary>()?;
+    m.add_class::<PyPhaseDiagramHetero>()?;
+    m.add_class::<PyPhaseEquilibrium>()?;
+    Ok(())
+}