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396 lines (375 loc) · 13.5 KB
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use crate::eos::ResidualModel;
#[cfg(feature = "estimator")]
use crate::estimator::*;
#[cfg(feature = "gc_pcsaft")]
use crate::gc_pcsaft::python::PyGcPcSaftEosParameters;
#[cfg(feature = "gc_pcsaft")]
use crate::gc_pcsaft::{GcPcSaft, GcPcSaftOptions};
use crate::ideal_gas::IdealGasModel;
#[cfg(feature = "estimator")]
use crate::impl_estimator;
#[cfg(all(feature = "estimator", feature = "pcsaft"))]
use crate::impl_estimator_entropy_scaling;
#[cfg(feature = "pcsaft")]
use crate::pcsaft::python::PyPcSaftParameters;
#[cfg(feature = "pcsaft")]
use crate::pcsaft::{DQVariants, PcSaft, PcSaftOptions};
#[cfg(feature = "pets")]
use crate::pets::python::PyPetsParameters;
#[cfg(feature = "pets")]
use crate::pets::{Pets, PetsOptions};
#[cfg(feature = "saftvrqmie")]
use crate::saftvrqmie::python::PySaftVRQMieParameters;
#[cfg(feature = "saftvrqmie")]
use crate::saftvrqmie::{SaftVRQMie, SaftVRQMieOptions};
#[cfg(feature = "uvtheory")]
use crate::uvtheory::python::PyUVParameters;
#[cfg(feature = "uvtheory")]
use crate::uvtheory::{Perturbation, UVTheory, UVTheoryOptions, VirialOrder};
use super::dippr::PyDippr;
use super::joback::PyJoback;
use feos_core::cubic::PengRobinson;
use feos_core::python::cubic::PyPengRobinsonParameters;
use feos_core::python::user_defined::{PyIdealGas, PyResidual};
use feos_core::si::*;
use feos_core::*;
use numpy::convert::ToPyArray;
use numpy::{PyArray1, PyArray2};
use pyo3::exceptions::{PyIndexError, PyValueError};
use pyo3::prelude::*;
#[cfg(feature = "estimator")]
use pyo3::wrap_pymodule;
use quantity::python::{PySIArray1, PySIArray2, PySINumber};
use std::collections::HashMap;
use std::convert::{TryFrom, TryInto};
use std::sync::Arc;
use typenum::P3;
/// Collection of equations of state.
#[pyclass(name = "EquationOfState")]
#[derive(Clone)]
pub struct PyEquationOfState(pub Arc<EquationOfState<IdealGasModel, ResidualModel>>);
#[pymethods]
impl PyEquationOfState {
/// PC-SAFT equation of state.
///
/// Parameters
/// ----------
/// parameters : PcSaftParameters
/// The parameters of the PC-SAFT equation of state to use.
/// max_eta : float, optional
/// Maximum packing fraction. Defaults to 0.5.
/// max_iter_cross_assoc : unsigned integer, optional
/// Maximum number of iterations for cross association. Defaults to 50.
/// tol_cross_assoc : float
/// Tolerance for convergence of cross association. Defaults to 1e-10.
/// dq_variant : DQVariants, optional
/// Combination rule used in the dipole/quadrupole term. Defaults to 'DQVariants.DQ35'
///
/// Returns
/// -------
/// EquationOfState
/// The PC-SAFT equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "pcsaft")]
#[staticmethod]
#[pyo3(
signature = (parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, dq_variant=DQVariants::DQ35),
text_signature = "(parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, dq_variant)"
)]
pub fn pcsaft(
parameters: PyPcSaftParameters,
max_eta: f64,
max_iter_cross_assoc: usize,
tol_cross_assoc: f64,
dq_variant: DQVariants,
) -> Self {
let options = PcSaftOptions {
max_eta,
max_iter_cross_assoc,
tol_cross_assoc,
dq_variant,
};
let residual = Arc::new(ResidualModel::PcSaft(PcSaft::with_options(
parameters.0,
options,
)));
let ideal_gas = Arc::new(IdealGasModel::NoModel(residual.components()));
Self(Arc::new(EquationOfState::new(ideal_gas, residual)))
}
/// (heterosegmented) group contribution PC-SAFT equation of state.
///
/// Parameters
/// ----------
/// parameters : GcPcSaftEosParameters
/// The parameters of the PC-SAFT equation of state to use.
/// max_eta : float, optional
/// Maximum packing fraction. Defaults to 0.5.
/// max_iter_cross_assoc : unsigned integer, optional
/// Maximum number of iterations for cross association. Defaults to 50.
/// tol_cross_assoc : float
/// Tolerance for convergence of cross association. Defaults to 1e-10.
///
/// Returns
/// -------
/// EquationOfState
/// The gc-PC-SAFT equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "gc_pcsaft")]
#[staticmethod]
#[pyo3(
signature = (parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10),
text_signature = "(parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10)"
)]
pub fn gc_pcsaft(
parameters: PyGcPcSaftEosParameters,
max_eta: f64,
max_iter_cross_assoc: usize,
tol_cross_assoc: f64,
) -> Self {
let options = GcPcSaftOptions {
max_eta,
max_iter_cross_assoc,
tol_cross_assoc,
};
let residual = Arc::new(ResidualModel::GcPcSaft(GcPcSaft::with_options(
parameters.0,
options,
)));
let ideal_gas = Arc::new(IdealGasModel::NoModel(residual.components()));
Self(Arc::new(EquationOfState::new(ideal_gas, residual)))
}
/// Peng-Robinson equation of state.
///
/// Parameters
/// ----------
/// parameters : PengRobinsonParameters
/// The parameters of the PR equation of state to use.
///
/// Returns
/// -------
/// EquationOfState
/// The PR equation of state that can be used to compute thermodynamic
/// states.
#[staticmethod]
pub fn peng_robinson(parameters: PyPengRobinsonParameters) -> Self {
let residual = Arc::new(ResidualModel::PengRobinson(PengRobinson::new(parameters.0)));
let ideal_gas = Arc::new(IdealGasModel::NoModel(residual.components()));
Self(Arc::new(EquationOfState::new(ideal_gas, residual)))
}
/// Residual Helmholtz energy model from a Python class.
///
/// Parameters
/// ----------
/// residual : Class
/// A python class implementing the necessary methods
/// to be used as residual equation of state.
///
/// Returns
/// -------
/// EquationOfState
#[staticmethod]
fn python_residual(residual: Py<PyAny>) -> PyResult<Self> {
let residual = Arc::new(ResidualModel::Python(PyResidual::new(residual)?));
let ideal_gas = Arc::new(IdealGasModel::NoModel(residual.components()));
Ok(Self(Arc::new(EquationOfState::new(ideal_gas, residual))))
}
/// PeTS equation of state.
///
/// Parameters
/// ----------
/// parameters : PetsParameters
/// The parameters of the PeTS equation of state to use.
/// max_eta : float, optional
/// Maximum packing fraction. Defaults to 0.5.
///
/// Returns
/// -------
/// EquationOfState
/// The PeTS equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "pets")]
#[staticmethod]
#[pyo3(signature = (parameters, max_eta=0.5), text_signature = "(parameters, max_eta=0.5)")]
fn pets(parameters: PyPetsParameters, max_eta: f64) -> Self {
let options = PetsOptions { max_eta };
let residual = Arc::new(ResidualModel::Pets(Pets::with_options(
parameters.0,
options,
)));
let ideal_gas = Arc::new(IdealGasModel::NoModel(residual.components()));
Self(Arc::new(EquationOfState::new(ideal_gas, residual)))
}
/// UV-Theory equation of state.
///
/// Parameters
/// ----------
/// parameters : UVParameters
/// The parameters of the UV-theory equation of state to use.
/// max_eta : float, optional
/// Maximum packing fraction. Defaults to 0.5.
/// perturbation : Perturbation, optional
/// Division type of the Mie potential. Defaults to WCA division.
/// virial_order : VirialOrder, optional
/// Highest order of virial coefficient to consider.
/// Defaults to second order (original uv-theory).
///
/// Returns
/// -------
/// EquationOfState
/// The UV-Theory equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "uvtheory")]
#[staticmethod]
#[pyo3(
signature = (parameters, max_eta=0.5, perturbation=Perturbation::WeeksChandlerAndersen, virial_order=VirialOrder::Second),
text_signature = "(parameters, max_eta=0.5, perturbation, virial_order)"
)]
fn uvtheory(
parameters: PyUVParameters,
max_eta: f64,
perturbation: Perturbation,
virial_order: VirialOrder,
) -> PyResult<Self> {
let options = UVTheoryOptions {
max_eta,
perturbation,
virial_order,
};
let residual = Arc::new(ResidualModel::UVTheory(UVTheory::with_options(
parameters.0,
options,
)?));
let ideal_gas = Arc::new(IdealGasModel::NoModel(residual.components()));
Ok(Self(Arc::new(EquationOfState::new(ideal_gas, residual))))
}
/// SAFT-VRQ Mie equation of state.
///
/// Parameters
/// ----------
/// parameters : SaftVRQMieParameters
/// The parameters of the SAFT-VRQ Mie equation of state to use.
/// max_eta : float, optional
/// Maximum packing fraction. Defaults to 0.5.
/// inc_nonadd_term : bool, optional
/// Include non-additive correction to the hard-sphere reference. Defaults to True.
///
/// Returns
/// -------
/// EquationOfState
/// The SAFT-VRQ Mie equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "saftvrqmie")]
#[staticmethod]
#[pyo3(
signature = (parameters, max_eta=0.5, inc_nonadd_term=true),
text_signature = "(parameters, max_eta=0.5, inc_nonadd_term=True)"
)]
fn saftvrqmie(parameters: PySaftVRQMieParameters, max_eta: f64, inc_nonadd_term: bool) -> Self {
let options = SaftVRQMieOptions {
max_eta,
inc_nonadd_term,
};
let residual = Arc::new(ResidualModel::SaftVRQMie(SaftVRQMie::with_options(
parameters.0,
options,
)));
let ideal_gas = Arc::new(IdealGasModel::NoModel(residual.components()));
Self(Arc::new(EquationOfState::new(ideal_gas, residual)))
}
/// Equation of state that only contains an ideal gas contribution.
///
/// Returns
/// -------
/// EquationOfState
#[staticmethod]
fn ideal_gas() -> Self {
let residual = Arc::new(ResidualModel::NoResidual(NoResidual(0)));
let ideal_gas = Arc::new(IdealGasModel::NoModel(0));
Self(Arc::new(EquationOfState::new(ideal_gas, residual)))
}
/// Ideal gas equation of state from a Python class.
///
/// Parameters
/// ----------
/// ideal_gas : Class
/// A python class implementing the necessary methods
/// to be used as an ideal gas model.
///
/// Returns
/// -------
/// EquationOfState
fn python_ideal_gas(&self, ideal_gas: Py<PyAny>) -> PyResult<Self> {
Ok(self.add_ideal_gas(IdealGasModel::Python(PyIdealGas::new(ideal_gas)?)))
}
/// Ideal gas model of Joback and Reid.
///
/// Parameters
/// ----------
/// joback : Joback
/// The parametrized Joback model.
///
/// Returns
/// -------
/// EquationOfState
fn joback(&self, joback: PyJoback) -> Self {
self.add_ideal_gas(IdealGasModel::Joback(joback.0))
}
/// Ideal gas model based on DIPPR equations for the ideal
/// gas heat capacity.
///
/// Parameters
/// ----------
/// dippr : Dippr
/// The parametrized Dippr model.
///
/// Returns
/// -------
/// EquationOfState
fn dippr(&self, dippr: PyDippr) -> Self {
self.add_ideal_gas(IdealGasModel::Dippr(dippr.0))
}
}
impl PyEquationOfState {
fn add_ideal_gas(&self, ideal_gas: IdealGasModel) -> Self {
let residual = match self.0.residual.as_ref() {
ResidualModel::NoResidual(_) => Arc::new(ResidualModel::NoResidual(NoResidual(
ideal_gas.components(),
))),
_ => self.0.residual.clone(),
};
Self(Arc::new(EquationOfState::new(
Arc::new(ideal_gas),
residual,
)))
}
}
impl_equation_of_state!(PyEquationOfState);
impl_virial_coefficients!(PyEquationOfState);
impl_state!(EquationOfState<IdealGasModel, ResidualModel>, PyEquationOfState);
impl_state_entropy_scaling!(EquationOfState<IdealGasModel, ResidualModel>, PyEquationOfState);
impl_phase_equilibrium!(EquationOfState<IdealGasModel, ResidualModel>, PyEquationOfState);
#[cfg(feature = "estimator")]
impl_estimator!(EquationOfState<IdealGasModel, ResidualModel>, PyEquationOfState);
#[cfg(all(feature = "estimator", feature = "pcsaft"))]
impl_estimator_entropy_scaling!(EquationOfState<IdealGasModel, ResidualModel>, PyEquationOfState);
#[pymodule]
pub fn eos(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
m.add_class::<Contributions>()?;
m.add_class::<Verbosity>()?;
m.add_class::<PyEquationOfState>()?;
m.add_class::<PyState>()?;
m.add_class::<PyStateVec>()?;
m.add_class::<PyPhaseDiagram>()?;
m.add_class::<PyPhaseEquilibrium>()?;
#[cfg(feature = "estimator")]
m.add_wrapped(wrap_pymodule!(estimator_eos))?;
Ok(())
}
#[cfg(feature = "estimator")]
#[pymodule]
pub fn estimator_eos(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
m.add_class::<PyDataSet>()?;
m.add_class::<PyEstimator>()?;
m.add_class::<PyLoss>()?;
m.add_class::<Phase>()
}