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Copy pathuser_defined.rs
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254 lines (231 loc) · 8.23 KB
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use crate::{EquationOfState, HelmholtzEnergy, HelmholtzEnergyDual, MolarWeight, StateHD};
use ndarray::Array1;
use num_dual::*;
use numpy::convert::IntoPyArray;
use numpy::{PyReadonlyArrayDyn, PyArray};
use pyo3::exceptions::PyTypeError;
use pyo3::prelude::*;
use quantity::python::PySIArray1;
use quantity::si::{SIArray1};
use std::fmt;
struct PyHelmholtzEnergy(Py<PyAny>);
/// Struct containing pointer to Python Class that implements Helmholtz energy.
pub struct PyEoSObj {
obj: Py<PyAny>,
contributions: Vec<Box<dyn HelmholtzEnergy>>,
}
impl PyEoSObj {
pub fn new(obj: Py<PyAny>) -> PyResult<Self> {
Python::with_gil(|py| {
let attr = obj.as_ref(py).hasattr("components")?;
if !attr {
panic!("Python Class has to have a method 'components' with signature:\n\tdef signature(self) -> int")
}
let attr = obj.as_ref(py).hasattr("subset")?;
if !attr {
panic!("Python Class has to have a method 'subset' with signature:\n\tdef subset(self, component_list: List[int]) -> Self")
}
let attr = obj.as_ref(py).hasattr("molar_weight")?;
if !attr {
panic!("Python Class has to have a method 'molar_weight' with signature:\n\tdef molar_weight(self) -> SIArray1\nwhere the size of the returned array has to be 'components'.")
}
let attr = obj.as_ref(py).hasattr("max_density")?;
if !attr {
panic!("Python Class has to have a method 'max_density' with signature:\n\tdef max_density(self, moles: numpy.ndarray[float]) -> float\nwhere the size of the input array has to be 'components'.")
}
let attr = obj.as_ref(py).hasattr("helmholtz_energy")?;
if !attr {
panic!("{}", "Python Class has to have a method 'helmholtz_energy' with signature:\n\tdef helmholtz_energy(self, state: StateHD) -> HD\nwhere 'HD' has to be any of {{float, Dual64, HyperDual64, HyperDualDual64, Dual3Dual64, Dual3_64}}.")
}
Ok(Self {
obj: obj.clone(),
contributions: vec![Box::new(PyHelmholtzEnergy(obj))],
})
})
}
}
impl MolarWeight for PyEoSObj {
fn molar_weight(&self) -> SIArray1 {
Python::with_gil(|py| {
let py_result = self.obj.as_ref(py).call_method0("molar_weight").unwrap();
if py_result.get_type().name().unwrap() != "SIArray1" {
panic!(
"Expected an 'SIArray1' for the 'molar_weight' method return type, got {}",
py_result.get_type().name().unwrap()
);
}
py_result.extract::<PySIArray1>().unwrap().into()
})
}
}
impl EquationOfState for PyEoSObj {
fn components(&self) -> usize {
Python::with_gil(|py| {
let py_result = self.obj.as_ref(py).call_method0("components").unwrap();
if py_result.get_type().name().unwrap() != "int" {
panic!(
"Expected an integer for the components() method signature, got {}",
py_result.get_type().name().unwrap()
);
}
py_result.extract().unwrap()
})
}
fn subset(&self, component_list: &[usize]) -> Self {
Python::with_gil(|py| {
let py_result = self
.obj
.as_ref(py)
.call_method1("subset", (component_list.to_vec(),))
.unwrap();
Self::new(py_result.extract().unwrap()).unwrap()
})
}
fn compute_max_density(&self, moles: &Array1<f64>) -> f64 {
Python::with_gil(|py| {
let py_result = self
.obj
.as_ref(py)
.call_method1("max_density", (moles.to_owned().into_pyarray(py),))
.unwrap();
py_result.extract().unwrap()
})
}
fn residual(&self) -> &[Box<dyn HelmholtzEnergy>] {
&self.contributions
}
}
impl fmt::Display for PyHelmholtzEnergy {
fn fmt(&self, f: &mut fmt::Formatter<'_>) -> fmt::Result {
write!(f, "Custom")
}
}
macro_rules! state {
($py_state_id:ident, $py_hd_id:ident, $hd_ty:ty) => {
#[pyclass]
#[derive(Clone)]
struct $py_state_id(StateHD<$hd_ty>);
impl From<StateHD<$hd_ty>> for $py_state_id {
fn from(s: StateHD<$hd_ty>) -> Self {
Self(s)
}
}
#[pymethods]
impl $py_state_id {
#[new]
pub fn new(temperature: $py_hd_id, volume: $py_hd_id, moles: Vec<$py_hd_id>) -> Self {
let m = Array1::from(moles).mapv(<$hd_ty>::from);
Self(StateHD::<$hd_ty>::new(temperature.into(), volume.into(), m))
}
#[getter]
pub fn get_temperature(&self) -> $py_hd_id {
<$py_hd_id>::from(self.0.temperature)
}
#[getter]
pub fn get_volume(&self) -> $py_hd_id {
<$py_hd_id>::from(self.0.volume)
}
#[getter]
pub fn get_moles(&self) -> Vec<$py_hd_id> {
self.0.moles.mapv(<$py_hd_id>::from).into_raw_vec()
}
#[getter]
pub fn get_partial_density(&self) -> Vec<$py_hd_id> {
self.0
.partial_density
.mapv(<$py_hd_id>::from)
.into_raw_vec()
}
#[getter]
pub fn get_molefracs(&self) -> Vec<$py_hd_id> {
self.0.molefracs.mapv(<$py_hd_id>::from).into_raw_vec()
}
#[getter]
pub fn get_density(&self) -> $py_hd_id {
<$py_hd_id>::from(self.0.partial_density.sum())
}
}
};
}
macro_rules! dual_number {
($py_hd_id:ident, $hd_ty:ty, $py_field_ty:ty) => {
#[pyclass]
#[derive(Clone)]
struct $py_hd_id($hd_ty);
impl_dual_num!($py_hd_id, $hd_ty, $py_field_ty);
};
}
macro_rules! helmholtz_energy {
($py_state_id:ident, $py_hd_id:ident, $hd_ty:ty) => {
impl HelmholtzEnergyDual<$hd_ty> for PyHelmholtzEnergy {
fn helmholtz_energy(&self, state: &StateHD<$hd_ty>) -> $hd_ty {
Python::with_gil(|py| {
let py_result = self
.0
.as_ref(py)
.call_method1("helmholtz_energy", (<$py_state_id>::from(state.clone()),))
.unwrap();
<$hd_ty>::from(py_result.extract::<$py_hd_id>().unwrap())
})
}
}
};
}
macro_rules! impl_dual_state_helmholtz_energy {
($py_state_id:ident, $py_hd_id:ident, $hd_ty:ty, $py_field_ty:ty) => {
dual_number!($py_hd_id, $hd_ty, $py_field_ty);
state!($py_state_id, $py_hd_id, $hd_ty);
helmholtz_energy!($py_state_id, $py_hd_id, $hd_ty);
};
}
// No definition of dual number necessary for f64
state!(PyStateF, f64, f64);
helmholtz_energy!(PyStateF, f64, f64);
impl_dual_state_helmholtz_energy!(PyStateD, PyDual64, Dual64, f64);
dual_number!(PyDualVec3, DualVec64<3>, f64);
impl_dual_state_helmholtz_energy!(
PyStateDualDualVec3,
PyDualDualVec3,
Dual<DualVec64<3>, f64>,
PyDualVec3
);
impl_dual_state_helmholtz_energy!(
PyStateHD,
PyHyperDual64,
HyperDual64,
f64
);
impl_dual_state_helmholtz_energy!(PyStateD2, PyDual2_64, Dual2_64, f64);
impl_dual_state_helmholtz_energy!(PyStateD3, PyDual3_64, Dual3_64, f64);
impl_dual_state_helmholtz_energy!(PyStateHDD, PyHyperDualDual64, HyperDual<Dual64, f64>, PyDual64);
dual_number!(PyDualVec2, DualVec64<2>, f64);
impl_dual_state_helmholtz_energy!(
PyStateHDDVec2,
PyHyperDualVec2,
HyperDual<DualVec64<2>, f64>,
PyDualVec2
);
impl_dual_state_helmholtz_energy!(
PyStateHDDVec3,
PyHyperDualVec3,
HyperDual<DualVec64<3>, f64>,
PyDualVec3
);
impl_dual_state_helmholtz_energy!(
PyStateD3D,
PyDual3Dual64,
Dual3<Dual64, f64>,
PyDual64
);
impl_dual_state_helmholtz_energy!(
PyStateD3DVec2,
PyDual3DualVec2,
Dual3<DualVec64<2>, f64>,
PyDualVec2
);
impl_dual_state_helmholtz_energy!(
PyStateD3DVec3,
PyDual3DualVec3,
Dual3<DualVec64<3>, f64>,
PyDualVec3
);