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395 lines (360 loc) · 13 KB
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#![allow(non_snake_case)]
use crate::{Components, IdealGas, Molarweight, Residual, StateHD};
use ndarray::{Array1, ScalarOperand};
use num_dual::*;
use numpy::convert::IntoPyArray;
use numpy::{PyArray, PyReadonlyArray1, PyReadonlyArrayDyn, PyReadwriteArrayDyn};
use pyo3::exceptions::PyTypeError;
use pyo3::prelude::*;
use quantity::MolarWeight;
use std::any::Any;
use std::fmt;
pub struct PyIdealGas(Py<PyAny>);
impl PyIdealGas {
pub fn new(obj: Bound<'_, PyAny>) -> PyResult<Self> {
let attr = obj.hasattr("components")?;
if !attr {
panic!("Python Class has to have a method 'components' with signature:\n\tdef signature(self) -> int")
}
let attr = obj.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.hasattr("ln_lambda3")?;
if !attr {
panic!("{}", "Python Class has to have a method 'ln_lambda3' with signature:\n\tdef ln_lambda3(self, temperature: HD) -> HD\nwhere 'HD' has to be any (hyper-) dual number.")
}
Ok(Self(obj.unbind()))
}
}
impl Components for PyIdealGas {
fn components(&self) -> usize {
Python::with_gil(|py| {
let py_result = self.0.bind(py).call_method0("components").unwrap();
py_result.extract().unwrap()
})
}
fn subset(&self, component_list: &[usize]) -> Self {
Python::with_gil(|py| {
let py_result = self
.0
.bind(py)
.call_method1("subset", (component_list.to_vec(),))
.unwrap();
Self::new(py_result.extract().unwrap()).unwrap()
})
}
}
macro_rules! impl_ideal_gas {
($($py_hd_id:ident, $hd_ty:ty);*) => {
impl IdealGas for PyIdealGas {
fn ideal_gas_model(&self) -> String {
"Ideal gas (Python)".to_string()
}
fn ln_lambda3<D: DualNum<f64> + Copy>(&self, temperature: D) -> Array1<D> {
let mut result = Array1::from_elem((self.components(),), D::zero());
$(
if let Some(t) = (&temperature as &dyn Any).downcast_ref::<$hd_ty>() {
let l3_any = (&mut result as &mut dyn Any).downcast_mut::<Array1<$hd_ty>>().unwrap();
*l3_any = Python::with_gil(|py| {
let py_result = self
.0
.bind(py)
.call_method1("ln_lambda3", (<$py_hd_id>::from(t.clone()),))
.unwrap();
// f64
if let Ok(r) = py_result.extract::<PyReadonlyArray1<f64>>() {
r.as_array().mapv(|ri| <$hd_ty>::from(ri))
// anything but f64
} else if let Ok(r) = py_result.extract::<PyReadonlyArray1<PyObject>>() {
r.as_array().map(|ri| <$hd_ty>::from(ri.extract::<$py_hd_id>(py).unwrap()))
} else {
panic!("ln_lambda3: data type of result must be one-dimensional numpy ndarray")
}
});
return result
}
)*
panic!("ln_lambda3: input data type not understood")
}
}
};
}
impl fmt::Display for PyIdealGas {
fn fmt(&self, f: &mut fmt::Formatter<'_>) -> fmt::Result {
write!(f, "Ideal gas (Python)")
}
}
/// Struct containing pointer to Python Class that implements Helmholtz energy.
pub struct PyResidual(Py<PyAny>);
impl fmt::Display for PyResidual {
fn fmt(&self, f: &mut fmt::Formatter<'_>) -> fmt::Result {
write!(f, "Python residual")
}
}
impl PyResidual {
pub fn new(obj: Bound<'_, PyAny>) -> PyResult<Self> {
let attr = obj.hasattr("components")?;
if !attr {
panic!("Python Class has to have a method 'components' with signature:\n\tdef signature(self) -> int")
}
let attr = obj.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.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.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.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.unbind()))
}
}
impl Components for PyResidual {
fn components(&self) -> usize {
Python::with_gil(|py| {
let py_result = self.0.bind(py).call_method0("components").unwrap();
py_result.extract().unwrap()
})
}
fn subset(&self, component_list: &[usize]) -> Self {
Python::with_gil(|py| {
let py_result = self
.0
.bind(py)
.call_method1("subset", (component_list.to_vec(),))
.unwrap();
Self::new(py_result.extract().unwrap()).unwrap()
})
}
}
macro_rules! impl_residual {
($($py_state_id:ident, $py_hd_id:ident, $hd_ty:ty);*) => {
impl Residual for PyResidual {
fn compute_max_density(&self, moles: &Array1<f64>) -> f64 {
Python::with_gil(|py| {
let py_result = self
.0
.bind(py)
.call_method1("max_density", (moles.to_owned().into_pyarray(py),))
.unwrap();
py_result.extract().unwrap()
})
}
fn residual_helmholtz_energy<D: DualNum<f64> + Copy>(&self, state: &StateHD<D>) -> D {
// result to write to
let mut a = D::zero();
$(
if let Some(s) = (state as &dyn Any).downcast_ref::<StateHD<$hd_ty>>() {
let d = (&mut a as &mut dyn Any).downcast_mut::<$hd_ty>().unwrap();
*d = Python::with_gil(|py| {
let py_result = self
.0
.bind(py)
.call_method1("helmholtz_energy", (<$py_state_id>::from(s.clone()),))
.unwrap();
<$hd_ty>::from(py_result.extract::<$py_hd_id>().unwrap())
});
return a
}
)*
panic!("helmholtz_energy: input data type not understood")
}
fn residual_helmholtz_energy_contributions<D: DualNum<f64> + Copy + ScalarOperand>(
&self,
state: &StateHD<D>,
) -> Vec<(String, D)> {
vec![("Python".to_string(), self.residual_helmholtz_energy(state))]
}
}
impl Molarweight for PyResidual {
fn molar_weight(&self) -> MolarWeight<Array1<f64>> {
Python::with_gil(|py| {
let py_result = self.0.bind(py).call_method0("molar_weight").unwrap();
py_result
.extract::<MolarWeight<Array1<f64>>>()
.unwrap()
})
}
}
}
}
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_and_offset()
.0
}
#[getter]
pub fn get_partial_density(&self) -> Vec<$py_hd_id> {
self.0
.partial_density
.mapv(<$py_hd_id>::from)
.into_raw_vec_and_offset()
.0
}
#[getter]
pub fn get_molefracs(&self) -> Vec<$py_hd_id> {
self.0
.molefracs
.mapv(<$py_hd_id>::from)
.into_raw_vec_and_offset()
.0
}
#[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, $py_field_ty);
};
}
macro_rules! impl_dual_state_helmholtz_energy {
($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);
};
}
// No definition of dual number necessary for f64
state!(PyStateF, f64, f64);
impl_dual_state_helmholtz_energy!(PyStateD, PyDual64, Dual64, f64);
dual_number!(PyDualVec3, DualSVec64<3>, f64);
impl_dual_state_helmholtz_energy!(
PyStateDualDualVec3,
PyDualDualVec3,
Dual<DualSVec64<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, DualSVec64<2>, f64);
impl_dual_state_helmholtz_energy!(
PyStateHDDVec2,
PyHyperDualVec2,
HyperDual<DualSVec64<2>, f64>,
PyDualVec2
);
impl_dual_state_helmholtz_energy!(
PyStateHDDVec3,
PyHyperDualVec3,
HyperDual<DualSVec64<3>, f64>,
PyDualVec3
);
impl_dual_state_helmholtz_energy!(
PyStateD2D,
PyDual2Dual64,
Dual2<Dual64, f64>,
PyDual64
);
impl_dual_state_helmholtz_energy!(
PyStateD3D,
PyDual3Dual64,
Dual3<Dual64, f64>,
PyDual64
);
impl_dual_state_helmholtz_energy!(
PyStateD3DVec2,
PyDual3DualVec2,
Dual3<DualSVec64<2>, f64>,
PyDualVec2
);
impl_dual_state_helmholtz_energy!(
PyStateD3DVec3,
PyDual3DualVec3,
Dual3<DualSVec64<3>, f64>,
PyDualVec3
);
impl_ideal_gas!(
f64, f64;
PyDual64, Dual64;
PyDualDualVec3,
Dual<DualSVec64<3>, f64>;
PyHyperDual64, HyperDual64;
PyDual2_64, Dual2_64;
PyDual3_64, Dual3_64;
PyHyperDualDual64, HyperDual<Dual64, f64>;
PyHyperDualVec2,
HyperDual<DualSVec64<2>, f64>;
PyHyperDualVec3,
HyperDual<DualSVec64<3>, f64>;
PyDual2Dual64,
Dual2<Dual64, f64>;
PyDual3Dual64,
Dual3<Dual64, f64>;
PyDual3DualVec2,
Dual3<DualSVec64<2>, f64>;
PyDual3DualVec3,
Dual3<DualSVec64<3>, f64>
);
impl_residual!(
PyStateF, f64, f64;
PyStateD, PyDual64, Dual64;
PyStateDualDualVec3,
PyDualDualVec3,
Dual<DualSVec64<3>, f64>;
PyStateHD, PyHyperDual64, HyperDual64;
PyStateD2, PyDual2_64, Dual2_64;
PyStateD3, PyDual3_64, Dual3_64;
PyStateHDD, PyHyperDualDual64, HyperDual<Dual64, f64>;
PyStateHDDVec2,
PyHyperDualVec2,
HyperDual<DualSVec64<2>, f64>;
PyStateHDDVec3,
PyHyperDualVec3,
HyperDual<DualSVec64<3>, f64>;
PyStateD2D,
PyDual2Dual64,
Dual2<Dual64, f64>;
PyStateD3D,
PyDual3Dual64,
Dual3<Dual64, f64>;
PyStateD3DVec2,
PyDual3DualVec2,
Dual3<DualSVec64<2>, f64>;
PyStateD3DVec3,
PyDual3DualVec3,
Dual3<DualSVec64<3>, f64>
);