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275 lines (260 loc) · 11.2 KB
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mod external_potential;
mod pore;
pub use external_potential::PyExternalPotential;
#[macro_export]
macro_rules! impl_adsorption {
($func:ty, $py_func:ty) => {
/// Container structure for adsorption isotherms in 1D pores.
#[pyclass(name = "Adsorption1D", unsendable)]
pub struct PyAdsorption1D(Adsorption1D<SIUnit, $func>);
/// Container structure for adsorption isotherms in 3D pores.
#[pyclass(name = "Adsorption3D", unsendable)]
pub struct PyAdsorption3D(Adsorption3D<SIUnit, $func>);
impl_adsorption_isotherm!($func, $py_func, PyAdsorption1D, PyPore1D, PyPoreProfile1D);
impl_adsorption_isotherm!($func, $py_func, PyAdsorption3D, PyPore3D, PyPoreProfile3D);
fn parse_pressure_specification(pressure: &PyAny) -> PyResult<PressureSpecification<SIUnit>> {
if let Ok((p_min, p_max, points)) = pressure.extract::<(PySINumber, PySINumber, usize)>() {
Ok(PressureSpecification::Plim {
p_min: p_min.into(),
p_max: p_max.into(),
points,
})
} else if let Ok(pressure) = pressure.extract::<PySIArray1>() {
Ok(PressureSpecification::Pvec(pressure.into()))
} else {
Err(PyErr::new::<PyValueError, _>(format!(
"`pressure` must be (p_min, p_max, points) or an SIArray1 containing specific values."
)))
}
}
};
}
#[macro_export]
macro_rules! impl_adsorption_isotherm {
($func:ty, $py_func:ty, $py_adsorption:ty, $py_pore:ty, $py_pore_profile:ident) => {
#[pymethods]
impl $py_adsorption {
/// Calculate an adsorption isotherm for the given pressure range.
/// The profiles are evaluated starting from the lowest pressure.
/// The resulting density profiles can be metastable.
///
/// Parameters
/// ----------
/// functional : HelmholtzEnergyFunctional
/// The Helmholtz energy functional.
/// temperature : SINumber
/// The temperature.
/// pressure : {(SINumber, SINumber, int), SIArray1}
/// The pressures for which the profiles are calculated. Either
/// a tuple containing the minimum pressure, the maximum pressure,
/// and the number of points, or an array containing specific values.
/// pore : Pore
/// The pore parameters.
/// molefracs: numpy.ndarray[float], optional
/// For a mixture, the molefracs of the bulk system.
/// solver: DFTSolver, optional
/// Custom solver options.
///
/// Returns
/// -------
/// Adsorption
///
#[staticmethod]
#[pyo3(text_signature = "(functional, temperature, pressure, pore, molefracs=None, solver=None)")]
pub fn adsorption_isotherm(
functional: &$py_func,
temperature: PySINumber,
pressure: &PyAny,
pore: &$py_pore,
molefracs: Option<&PyArray1<f64>>,
solver: Option<PyDFTSolver>,
) -> PyResult<Self> {
Ok(Self(Adsorption::adsorption_isotherm(
&functional.0,
temperature.into(),
&parse_pressure_specification(pressure)?,
&pore.0,
molefracs.map(|x| x.to_owned_array()).as_ref(),
solver.map(|s| s.0).as_ref(),
)?))
}
/// Calculate a desorption isotherm for the given pressure range.
/// The profiles are evaluated starting from the highest pressure.
/// The resulting density profiles can be metastable.
///
/// Parameters
/// ----------
/// functional : HelmholtzEnergyFunctional
/// The Helmholtz energy functional.
/// temperature : SINumber
/// The temperature.
/// pressure : {(SINumber, SINumber, int), SIArray1}
/// The pressures for which the profiles are calculated. Either
/// a tuple containing the minimum pressure, the maximum pressure,
/// and the number of points, or an array containing specific values.
/// pore : Pore
/// The pore parameters.
/// molefracs: numpy.ndarray[float], optional
/// For a mixture, the molefracs of the bulk system.
/// solver: DFTSolver, optional
/// Custom solver options.
///
/// Returns
/// -------
/// Adsorption
///
#[staticmethod]
#[pyo3(text_signature = "(functional, temperature, pressure, pore, molefracs=None, solver=None)")]
pub fn desorption_isotherm(
functional: &$py_func,
temperature: PySINumber,
pressure: &PyAny,
pore: &$py_pore,
molefracs: Option<&PyArray1<f64>>,
solver: Option<PyDFTSolver>,
) -> PyResult<Self> {
Ok(Self(Adsorption::desorption_isotherm(
&functional.0,
temperature.into(),
&parse_pressure_specification(pressure)?,
&pore.0,
molefracs.map(|x| x.to_owned_array()).as_ref(),
solver.map(|s| s.0).as_ref(),
)?))
}
/// Calculate an equilibrium isotherm for the given pressure range.
/// A phase equilibrium in the pore is calculated to determine the
/// stable phases for every pressure. If no phase equilibrium can be
/// calculated, the isotherm is calculated twice, one in the adsorption
/// direction and once in the desorption direction to determine the
/// stability of the profiles.
///
/// Parameters
/// ----------
/// functional : HelmholtzEnergyFunctional
/// The Helmholtz energy functional.
/// temperature : SINumber
/// The temperature.
/// pressure : {(SINumber, SINumber, int), SIArray1}
/// The pressures for which the profiles are calculated. Either
/// a tuple containing the minimum pressure, the maximum pressure,
/// and the number of points, or an array containing specific values.
/// pore : Pore
/// The pore parameters.
/// molefracs: numpy.ndarray[float], optional
/// For a mixture, the molefracs of the bulk system.
/// solver: DFTSolver, optional
/// Custom solver options.
///
/// Returns
/// -------
/// Adsorption
///
#[staticmethod]
#[pyo3(text_signature = "(functional, temperature, pressure, pore, molefracs=None, solver=None)")]
pub fn equilibrium_isotherm(
functional: &$py_func,
temperature: PySINumber,
pressure: &PyAny,
pore: &$py_pore,
molefracs: Option<&PyArray1<f64>>,
solver: Option<PyDFTSolver>,
) -> PyResult<Self> {
Ok(Self(Adsorption::equilibrium_isotherm(
&functional.0,
temperature.into(),
&parse_pressure_specification(pressure)?,
&pore.0,
molefracs.map(|x| x.to_owned_array()).as_ref(),
solver.map(|s| s.0).as_ref(),
)?))
}
/// Calculate a phase equilibrium in a pore.
///
/// Parameters
/// ----------
/// functional : HelmholtzEnergyFunctional
/// The Helmholtz energy functional.
/// temperature : SINumber
/// The temperature.
/// p_min : SINumber
/// A suitable lower limit for the pressure.
/// p_max : SINumber
/// A suitable upper limit for the pressure.
/// pore : Pore
/// The pore parameters.
/// molefracs: numpy.ndarray[float], optional
/// For a mixture, the molefracs of the bulk system.
/// solver: DFTSolver, optional
/// Custom solver options.
/// max_iter : int, optional
/// The maximum number of iterations of the phase equilibrium calculation.
/// tol: float, optional
/// The tolerance of the phase equilibrium calculation.
/// verbosity: Verbosity, optional
/// The verbosity of the phase equilibrium calculation.
///
/// Returns
/// -------
/// Adsorption
///
#[staticmethod]
#[pyo3(text_signature = "(functional, temperature, p_min, p_max, pore, molefracs=None, solver=None, max_iter=None, tol=None, verbosity=None)")]
pub fn phase_equilibrium(
functional: &$py_func,
temperature: PySINumber,
p_min: PySINumber,
p_max: PySINumber,
pore: &$py_pore,
molefracs: Option<&PyArray1<f64>>,
solver: Option<PyDFTSolver>,
max_iter: Option<usize>,
tol: Option<f64>,
verbosity: Option<Verbosity>,
) -> PyResult<Self> {
Ok(Self(Adsorption::phase_equilibrium(
&functional.0,
temperature.into(),
p_min.into(),
p_max.into(),
&pore.0,
molefracs.map(|x| x.to_owned_array()).as_ref(),
solver.map(|s| s.0).as_ref(),
(max_iter, tol, verbosity).into(),
)?))
}
#[getter]
fn get_profiles(&self) -> Vec<$py_pore_profile> {
self.0
.profiles
.iter()
.filter_map(|p| {
p.as_ref()
.ok()
.map(|p| $py_pore_profile(p.clone()))
})
.collect()
}
#[getter]
fn get_pressure(&self) -> PySIArray1 {
self.0.pressure().into()
}
#[getter]
fn get_molar_gibbs_energy(&self) -> PySIArray1 {
self.0.molar_gibbs_energy().into()
}
#[getter]
fn get_adsorption(&self) -> PySIArray2 {
self.0.adsorption().into()
}
#[getter]
fn get_total_adsorption(&self) -> PySIArray1 {
self.0.total_adsorption().into()
}
#[getter]
fn get_grand_potential(&mut self) -> PySIArray1 {
self.0.grand_potential().into()
}
}
};
}