($eos:ty, $py_eos:ty) => {

/// A thermodynamic two phase equilibrium state.

#[pyclass(name = "PhaseEquilibrium")]

#[derive(Clone)]

pub struct PyPhaseEquilibrium(PhaseEquilibrium<$eos, 2>);

#[pymethods]

impl PyPhaseEquilibrium {

/// Create a liquid and vapor state in equilibrium

/// for a pure substance.

///

/// Parameters

/// ----------

/// eos : EquationOfState

/// The equation of state.

/// temperature_or_pressure : SINumber

/// The system temperature or pressure.

/// initial_state : PhaseEquilibrium, optional

/// A phase equilibrium used as initial guess.

/// Can speed up convergence.

/// max_iter : int, optional

/// The maximum number of iterations.

/// tol: float, optional

/// The solution tolerance.

/// verbosity : Verbosity, optional

/// The verbosity.

///

/// Returns

/// -------

/// PhaseEquilibrium

///

/// Raises

/// ------

/// RuntimeError

/// When pressure iteration fails or no phase equilibrium is found.

#[staticmethod]

#[pyo3(text_signature = "(eos, temperature_or_pressure, initial_state=None, max_iter=None, tol=None, verbosity=None)")]

pub fn pure(

eos: $py_eos,

temperature_or_pressure: PySINumber,

initial_state: Option<&PyPhaseEquilibrium>,

max_iter: Option<usize>,

tol: Option<f64>,

verbosity: Option<Verbosity>,

) -> PyResult<Self> {

if let Ok(t) = Temperature::<f64>::try_from(temperature_or_pressure) {

Ok(Self(PhaseEquilibrium::pure(

&eos.0,

t,

initial_state.and_then(|s| Some(&s.0)),

(max_iter, tol, verbosity).into(),

)?))

} else if let Ok(p) = Pressure::<f64>::try_from(temperature_or_pressure) {

Ok(Self(PhaseEquilibrium::pure(

&eos.0,

p,

initial_state.and_then(|s| Some(&s.0)),

(max_iter, tol, verbosity).into(),

)?))

} else {

Ok(Err(EosError::WrongUnits("temperature or pressure".into(),

quantity::si::SINumber::from(temperature_or_pressure).to_string()

))?)

}

}

/// Create a liquid and vapor state in equilibrium

/// for given temperature, pressure and feed composition.

///

/// Can also be used to calculate liquid liquid phase separation.

///

/// Parameters

/// ----------

/// eos : EquationOfState

/// The equation of state.

/// temperature : SINumber

/// The system temperature.

/// pressure : SINumber

/// The system pressure.

/// feed : SIArray1

/// Feed composition (units of amount of substance).

/// initial_state : PhaseEquilibrium, optional

/// A phase equilibrium used as initial guess.

/// Can speed up convergence.

/// max_iter : int, optional

/// The maximum number of iterations.

/// tol: float, optional

/// The solution tolerance.

/// verbosity : Verbosity, optional

/// The verbosity.

///

/// Returns

/// -------

/// PhaseEquilibrium

///

/// Raises

/// ------

/// RuntimeError

/// When pressure iteration fails or no phase equilibrium is found.

#[staticmethod]

#[pyo3(text_signature = "(eos, temperature, pressure, feed, initial_state=None, max_iter=None, tol=None, verbosity=None, non_volatile_components=None)")]

pub fn tp_flash(

eos: $py_eos,

temperature: PySINumber,

pressure: PySINumber,

feed: PySIArray1,

initial_state: Option<&PyPhaseEquilibrium>,

max_iter: Option<usize>,

tol: Option<f64>,

verbosity: Option<Verbosity>,

non_volatile_components: Option<Vec<usize>>,

) -> PyResult<Self> {

Ok(Self(PhaseEquilibrium::tp_flash(

&eos.0,

temperature.try_into()?,

pressure.try_into()?,

&feed.try_into()?,

initial_state.and_then(|s| Some(&s.0)),

(max_iter, tol, verbosity).into(), non_volatile_components

)?))

}

/// Compute a phase equilibrium for given temperature

/// or pressure and liquid mole fractions.

///

/// Parameters

/// ----------

/// eos : EquationOfState

/// The equation of state.

/// temperature_or_pressure : SINumber

/// The system temperature_or_pressure.

/// liquid_molefracs : numpy.ndarray

/// The mole fraction of the liquid phase.

/// tp_init : SINumber, optional

/// The system pressure/temperature used as starting

/// condition for the iteration.

/// vapor_molefracs : numpy.ndarray, optional

/// The mole fraction of the vapor phase used as

/// starting condition for iteration.

/// max_iter_inner : int, optional

/// The maximum number of inner iterations.

/// max_iter_outer : int, optional

/// The maximum number of outer iterations.

/// tol_inner : float, optional

/// The solution tolerance in the inner loop.

/// tol_outer : float, optional

/// The solution tolerance in the outer loop.

/// verbosity : Verbosity, optional

/// The verbosity.

///

/// Returns

/// -------

/// PhaseEquilibrium

#[staticmethod]

#[pyo3(text_signature = "(eos, temperature_or_pressure, liquid_molefracs, tp_init=None, vapor_molefracs=None, max_iter_inner=None, max_iter_outer=None, tol_inner=None, tol_outer=None, verbosity=None)")]

pub fn bubble_point(

eos: $py_eos,

temperature_or_pressure: PySINumber,

liquid_molefracs: &PyArray1<f64>,

tp_init: Option<PySINumber>,

vapor_molefracs: Option<&PyArray1<f64>>,

max_iter_inner: Option<usize>,

max_iter_outer: Option<usize>,

tol_inner: Option<f64>,

tol_outer: Option<f64>,

verbosity: Option<Verbosity>,

) -> PyResult<Self> {

let x = vapor_molefracs.and_then(|m| Some(m.to_owned_array()));

if let Ok(t) = Temperature::<f64>::try_from(temperature_or_pressure) {

Ok(Self(PhaseEquilibrium::bubble_point(

&eos.0,

t,

&liquid_molefracs.to_owned_array(),

tp_init.map(|p| p.try_into()).transpose()?,

x.as_ref(),

(

(max_iter_inner, tol_inner, verbosity).into(),

(max_iter_outer, tol_outer, verbosity).into()

)

)?))

} else if let Ok(p) = Pressure::<f64>::try_from(temperature_or_pressure) {

Ok(Self(PhaseEquilibrium::bubble_point(

&eos.0,

p,

&liquid_molefracs.to_owned_array(),

tp_init.map(|p| p.try_into()).transpose()?,

x.as_ref(),

(

(max_iter_inner, tol_inner, verbosity).into(),

(max_iter_outer, tol_outer, verbosity).into()

)

)?))

} else {

Ok(Err(EosError::WrongUnits("temperature or pressure".into(),

quantity::si::SINumber::from(temperature_or_pressure).to_string()

))?)

}

}

/// Compute a phase equilibrium for given temperature

/// or pressure and vapor mole fractions.

///

/// Parameters

/// ----------

/// eos : EquationOfState

/// The equation of state.

/// temperature_or_pressure : SINumber

/// The system temperature or pressure.

/// vapor_molefracs : numpy.ndarray

/// The mole fraction of the vapor phase.

/// tp_init : SINumber, optional

/// The system pressure/temperature used as starting

/// condition for the iteration.

/// liquid_molefracs : numpy.ndarray, optional

/// The mole fraction of the liquid phase used as

/// starting condition for iteration.

/// max_iter_inner : int, optional

/// The maximum number of inner iterations.

/// max_iter_outer : int, optional

/// The maximum number of outer iterations.

/// tol_inner : float, optional

/// The solution tolerance in the inner loop.

/// tol_outer : float, optional

/// The solution tolerance in the outer loop.

/// verbosity : Verbosity, optional

/// The verbosity.

///

/// Returns

/// -------

/// PhaseEquilibrium

#[staticmethod]

#[pyo3(text_signature = "(eos, temperature_or_pressure, vapor_molefracs, tp_init=None, liquid_molefracs=None, max_iter_inner=None, max_iter_outer=None, tol_inner=None, tol_outer=None, verbosity=None)")]

pub fn dew_point(

eos: $py_eos,

temperature_or_pressure: PySINumber,

vapor_molefracs: &PyArray1<f64>,

tp_init: Option<PySINumber>,

liquid_molefracs: Option<&PyArray1<f64>>,

max_iter_inner: Option<usize>,

max_iter_outer: Option<usize>,

tol_inner: Option<f64>,

tol_outer: Option<f64>,

verbosity: Option<Verbosity>,

) -> PyResult<Self> {

let x = liquid_molefracs.and_then(|m| Some(m.to_owned_array()));

if let Ok(t) = Temperature::<f64>::try_from(temperature_or_pressure) {

Ok(Self(PhaseEquilibrium::dew_point(

&eos.0,

t,

&vapor_molefracs.to_owned_array(),

tp_init.map(|p| p.try_into()).transpose()?,

x.as_ref(),

(

(max_iter_inner, tol_inner, verbosity).into(),

(max_iter_outer, tol_outer, verbosity).into()

)

)?))

} else if let Ok(p) = Pressure::<f64>::try_from(temperature_or_pressure) {

Ok(Self(PhaseEquilibrium::dew_point(

&eos.0,

p,

&vapor_molefracs.to_owned_array(),

tp_init.map(|p| p.try_into()).transpose()?,

x.as_ref(),

(

(max_iter_inner, tol_inner, verbosity).into(),

(max_iter_outer, tol_outer, verbosity).into()

)

)?))

} else {

Ok(Err(EosError::WrongUnits("temperature or pressure".into(),

quantity::si::SINumber::from(temperature_or_pressure).to_string()

))?)

}

}

/// Creates a new PhaseEquilibrium that contains two states at the

/// specified temperature, pressure and moles.

///

/// The constructor can be used in custom phase equilibrium solvers or,

/// e.g., to generate initial guesses for an actual VLE solver.

/// In general, the two states generated are NOT in an equilibrium.

///

/// Parameters

/// ----------

/// eos : EquationOfState

/// The equation of state.

/// temperature : SINumber

/// The system temperature.

/// pressure : SINumber

/// The system pressure.

/// vapor_moles : SIArray1

/// Amount of substance of the vapor phase.

/// liquid_moles : SIArray1

/// Amount of substance of the liquid phase.

///

/// Returns

/// -------

/// PhaseEquilibrium

#[staticmethod]

pub fn new_npt(

eos: $py_eos,

temperature: PySINumber,

pressure: PySINumber,

vapor_moles: PySIArray1,

liquid_moles: PySIArray1

) -> PyResult<Self> {

Ok(Self(PhaseEquilibrium::new_npt(

&eos.0,

temperature.try_into()?,

pressure.try_into()?,

&vapor_moles.try_into()?,

&liquid_moles.try_into()?

)?))

}

#[getter]

fn get_vapor(&self) -> PyState {

PyState(self.0.vapor().clone())

}

#[getter]

fn get_liquid(&self) -> PyState {

PyState(self.0.liquid().clone())

}

/// Calculate the pure component vapor-liquid equilibria for all

/// components in the system.

///

/// Parameters

/// ----------

/// eos : EquationOfState

/// The equation of state.

/// temperature_or_pressure : SINumber

/// The system temperature or pressure.

///

/// Returns

/// -------

/// list[PhaseEquilibrium]

#[staticmethod]

fn vle_pure_comps(eos: $py_eos, temperature_or_pressure: PySINumber) -> PyResult<Vec<Option<Self>>> {

if let Ok(t) = Temperature::<f64>::try_from(temperature_or_pressure) {

Ok(PhaseEquilibrium::vle_pure_comps(&eos.0, t)

.into_iter()

.map(|o| o.map(Self))

.collect())

} else if let Ok(p) = Pressure::<f64>::try_from(temperature_or_pressure) {

Ok(PhaseEquilibrium::vle_pure_comps(&eos.0, p)

.into_iter()

.map(|o| o.map(Self))

.collect())

} else {

Ok(Err(EosError::WrongUnits("temperature or pressure".into(),

quantity::si::SINumber::from(temperature_or_pressure).to_string()

))?)

}

}

/// Calculate the pure component vapor pressures for all the

/// components in the system.

///

/// Parameters

/// ----------

/// eos : EquationOfState

/// The equation of state.

/// temperature : SINumber

/// The system temperature.

///

/// Returns

/// -------

/// list[SINumber]

#[staticmethod]

fn vapor_pressure(eos: $py_eos, temperature: PySINumber) -> PyResult<Vec<Option<PySINumber>>> {

Ok(PhaseEquilibrium::vapor_pressure(&eos.0, temperature.try_into()?)

.into_iter()

.map(|o| o.map(|n| n.into()))

.collect())

}

/// Calculate the pure component boiling temperatures for all the

/// components in the system.

///

/// Parameters

/// ----------

/// eos : EquationOfState

/// The equation of state.

/// pressure : SINumber

/// The system pressure.

///

/// Returns

/// -------

/// list[SINumber]

#[staticmethod]

fn boiling_temperature(eos: $py_eos, pressure: PySINumber) -> PyResult<Vec<Option<PySINumber>>> {

Ok(PhaseEquilibrium::boiling_temperature(&eos.0, pressure.try_into()?)

.into_iter()

.map(|o| o.map(|n| n.into()))

.collect())

}

fn _repr_markdown_(&self) -> String {

self.0._repr_markdown_()

}

fn __repr__(&self) -> PyResult<String> {

Ok(self.0.to_string())

}

}

/// A thermodynamic three phase equilibrium state.

#[pyclass(name = "ThreePhaseEquilibrium")]

#[derive(Clone)]

struct PyThreePhaseEquilibrium(PhaseEquilibrium<$eos, 3>);

#[pymethods]

impl PyPhaseEquilibrium {

/// Calculate a heteroazeotrope in a binary mixture for a given temperature

/// or pressure.

///

/// Parameters

/// ----------

/// eos : EquationOfState

/// The equation of state.

/// temperature_or_pressure : SINumber

/// The system temperature or pressure.

/// x_init : list[float]

/// Initial guesses for the liquid molefracs of component 1

/// at the heteroazeotropic point.

/// tp_init : SINumber, optional

/// Initial guess for the temperature/pressure at the

/// heteroszeotropic point.

/// max_iter : int, optional

/// The maximum number of iterations.

/// tol: float, optional

/// The solution tolerance.

/// verbosity : Verbosity, optional

/// The verbosity.

/// max_iter_bd_inner : int, optional

/// The maximum number of inner iterations in the bubble/dew point iteration.

/// max_iter_bd_outer : int, optional

/// The maximum number of outer iterations in the bubble/dew point iteration.

/// tol_bd_inner : float, optional

/// The solution tolerance in the inner loop of the bubble/dew point iteration.

/// tol_bd_outer : float, optional

/// The solution tolerance in the outer loop of the bubble/dew point iteration.

/// verbosity_bd : Verbosity, optional

/// The verbosity of the bubble/dew point iteration.

#[staticmethod]

#[pyo3(text_signature = "(eos, temperature_or_pressure, x_init, tp_init=None, max_iter=None, tol=None, verbosity=None, max_iter_bd_inner=None, max_iter_bd_outer=None, tol_bd_inner=None, tol_bd_outer=None, verbosity_bd=None)")]

fn heteroazeotrope(

eos: $py_eos,

temperature_or_pressure: PySINumber,

x_init: (f64, f64),

tp_init: Option<PySINumber>,

max_iter: Option<usize>,

tol: Option<f64>,

verbosity: Option<Verbosity>,

max_iter_bd_inner: Option<usize>,

max_iter_bd_outer: Option<usize>,

tol_bd_inner: Option<f64>,

tol_bd_outer: Option<f64>,

verbosity_bd: Option<Verbosity>,

) -> PyResult<PyThreePhaseEquilibrium> {

if let Ok(t) = Temperature::<f64>::try_from(temperature_or_pressure) {

Ok(PyThreePhaseEquilibrium(PhaseEquilibrium::heteroazeotrope(

&eos.0,

t,

x_init,

tp_init.map(|t| t.try_into()).transpose()?,

(max_iter, tol, verbosity).into(),

(

(max_iter_bd_inner, tol_bd_inner, verbosity_bd).into(),

(max_iter_bd_outer, tol_bd_outer, verbosity_bd).into(),

)

)?))

} else if let Ok(p) = Pressure::<f64>::try_from(temperature_or_pressure) {

Ok(PyThreePhaseEquilibrium(PhaseEquilibrium::heteroazeotrope(

&eos.0,

p,

x_init,

tp_init.map(|t| t.try_into()).transpose()?,

(max_iter, tol, verbosity).into(),

(

(max_iter_bd_inner, tol_bd_inner, verbosity_bd).into(),

(max_iter_bd_outer, tol_bd_outer, verbosity_bd).into(),

)

)?))

} else {

Ok(Err(EosError::WrongUnits("temperature or pressure".into(),

quantity::si::SINumber::from(temperature_or_pressure).to_string()

))?)

}

}

}

#[pymethods]

impl PyThreePhaseEquilibrium {

#[getter]

fn get_vapor(&self) -> PyState {

PyState(self.0.vapor().clone())

}

#[getter]

fn get_liquid1(&self) -> PyState {

PyState(self.0.liquid1().clone())

}

#[getter]

fn get_liquid2(&self) -> PyState {

PyState(self.0.liquid2().clone())

}

fn _repr_markdown_(&self) -> String {

self.0._repr_markdown_()

}

fn __repr__(&self) -> PyResult<String> {

Ok(self.0.to_string())

}

}

#[pymethods]

impl PyState {

/// Calculates a two phase Tp-flash with the state as feed.

///

/// Parameters

/// ----------

/// initial_state : PhaseEquilibrium, optional

/// A phase equilibrium used as initial guess.

/// Can speed up convergence.

/// max_iter : int, optional

/// The maximum number of iterations.

/// tol: float, optional

/// The solution tolerance.

/// verbosity : Verbosity, optional

/// The verbosity.

///

/// Returns

/// -------

/// PhaseEquilibrium

///

/// Raises

/// ------

/// RuntimeError

/// When pressure iteration fails or no phase equilibrium is found.

#[pyo3(text_signature = "($self, initial_state=None, max_iter=None, tol=None, verbosity=None, non_volatile_components=None)")]

pub fn tp_flash(

&self,

initial_state: Option<&PyPhaseEquilibrium>,

max_iter: Option<usize>,

tol: Option<f64>,

verbosity: Option<Verbosity>,

non_volatile_components: Option<Vec<usize>>,

) -> PyResult<PyPhaseEquilibrium> {

Ok(PyPhaseEquilibrium(self.0.tp_flash(

initial_state.and_then(|s| Some(&s.0)),

(max_iter, tol, verbosity).into(),

non_volatile_components

)?))

}

}

/// Phase diagram for a pure component or a binary mixture.

///

/// Parameters

/// ----------

/// phase_equilibria : [PhaseEquilibrium]

/// A list of individual phase equilibria.

///

/// Returns

/// -------

/// PhaseDiagram : the resulting phase diagram

#[pyclass(name = "PhaseDiagram")]

pub struct PyPhaseDiagram(PhaseDiagram<$eos, 2>);

#[pymethods]

impl PyPhaseDiagram {

#[new]

fn new(phase_equilibria: Vec<PyPhaseEquilibrium>) -> Self {

Self(PhaseDiagram::new(phase_equilibria.into_iter().map(|p| p.0).collect()))

}

/// Calculate a pure component phase diagram.

///

/// Parameters

/// ----------

/// eos: Eos

/// The equation of state.

/// min_temperature: SINumber

/// The lower limit for the temperature.

/// npoints: int

/// The number of points.

/// critical_temperature: SINumber, optional

/// An estimate for the critical temperature to initialize

/// the calculation if necessary. For most components not necessary.

/// Defaults to `None`.

/// max_iter : int, optional

/// The maximum number of iterations.

/// tol: float, optional

/// The solution tolerance.

/// verbosity : Verbosity, optional

/// The verbosity.

///

/// Returns

/// -------

/// PhaseDiagram

#[staticmethod]

#[pyo3(text_signature = "(eos, min_temperature, npoints, critical_temperature=None, max_iter=None, tol=None, verbosity=None)")]

pub fn pure(

eos: &$py_eos,

min_temperature: PySINumber,

npoints: usize,

critical_temperature: Option<PySINumber>,

max_iter: Option<usize>,

tol: Option<f64>,

verbosity: Option<Verbosity>,

) -> PyResult<Self> {

let dia = PhaseDiagram::pure(

&eos.0,

min_temperature.try_into()?,

npoints,

critical_temperature.map(|t| t.try_into()).transpose()?,

(max_iter, tol, verbosity).into(),

)?;

Ok(Self(dia))

}

/// Calculate a pure component phase diagram in parallel.

///

/// Parameters

/// ----------

/// eos : Eos

/// The equation of state.

/// min_temperature: SINumber

/// The lower limit for the temperature.

/// npoints : int

/// The number of points.

/// chunksize : int

/// The number of points that are calculated in sequence

/// within a thread.

/// nthreads : int

/// Number of threads.

/// critical_temperature: SINumber, optional

/// An estimate for the critical temperature to initialize

/// the calculation if necessary. For most components not necessary.

/// Defaults to `None`.

/// max_iter : int, optional

/// The maximum number of iterations.

/// tol: float, optional

/// The solution tolerance.

/// verbosity : Verbosity, optional

/// The verbosity.

///

/// Returns

/// -------

/// PhaseDiagram

#[cfg(feature = "rayon")]

#[staticmethod]

#[pyo3(text_signature = "(eos, min_temperature, npoints, chunksize, nthreads, critical_temperature=None, max_iter=None, tol=None, verbosity=None)")]

pub fn par_pure(

eos: &$py_eos,

min_temperature: PySINumber,

npoints: usize,

chunksize: usize,

nthreads: usize,

critical_temperature: Option<PySINumber>,

max_iter: Option<usize>,

tol: Option<f64>,

verbosity: Option<Verbosity>,

) -> EosResult<Self> {

let thread_pool = rayon::ThreadPoolBuilder::new()

.num_threads(nthreads)

.build()?;

let dia = PhaseDiagram::par_pure(

&eos.0,

min_temperature.try_into()?,

npoints,

chunksize,

thread_pool,

critical_temperature.map(|t| t.try_into()).transpose()?,

(max_iter, tol, verbosity).into(),

)?;

Ok(Self(dia))

}

/// Calculate the bubble point line of a mixture with given composition.

///

/// In the resulting phase diagram, the liquid states correspond to the

/// bubble point line while the vapor states contain the corresponding

/// equilibrium states at different compositions.

///

/// Parameters

/// ----------

/// eos: Eos

/// The equation of state.

/// moles: SIArray1

/// The moles of the individual components

/// min_temperature: SINumber

/// The lower limit for the temperature.

/// npoints: int

/// The number of points.

/// critical_temperature: SINumber, optional

/// An estimate for the critical temperature to initialize

/// the calculation if necessary. For most components not necessary.

/// Defaults to `None`.

/// max_iter_inner : int, optional

/// The maximum number of inner iterations in the bubble/dew point iteration.

/// max_iter_outer : int, optional

/// The maximum number of outer iterations in the bubble/dew point iteration.

/// tol_inner : float, optional

/// The solution tolerance in the inner loop of the bubble/dew point iteration.

/// tol_outer : float, optional

/// The solution tolerance in the outer loop of the bubble/dew point iteration.

/// verbosity : Verbosity, optional

/// The verbosity of the bubble/dew point iteration.

///

/// Returns

/// -------

/// PhaseDiagram

#[staticmethod]

#[pyo3(text_signature = "(eos, moles, min_temperature, npoints, critical_temperature=None, max_iter_inner=None, max_iter_outer=None, tol_inner=None, tol_outer=None, verbosity=None)")]

pub fn bubble_point_line(

eos: &$py_eos,

moles: PySIArray1,

min_temperature: PySINumber,

npoints: usize,

critical_temperature: Option<PySINumber>,

max_iter_inner: Option<usize>,

max_iter_outer: Option<usize>,

tol_inner: Option<f64>,

tol_outer: Option<f64>,

verbosity: Option<Verbosity>,

) -> PyResult<Self> {

let dia = PhaseDiagram::bubble_point_line(

&eos.0,

&moles.try_into()?,

min_temperature.try_into()?,

npoints,

critical_temperature.map(|t| t.try_into()).transpose()?,

(

(max_iter_inner, tol_inner, verbosity).into(),

(max_iter_outer, tol_outer, verbosity).into(),

)

)?;

Ok(Self(dia))

}

/// Calculate the dew point line of a mixture with given composition.

///

/// In the resulting phase diagram, the vapor states correspond to the

/// dew point line while the liquid states contain the corresponding

/// equilibrium states at different compositions.

///

/// Parameters

/// ----------

/// eos: Eos

/// The equation of state.

/// moles: SIArray1

/// The moles of the individual components

/// min_temperature: SINumber

/// The lower limit for the temperature.

/// npoints: int

/// The number of points.

/// critical_temperature: SINumber, optional

/// An estimate for the critical temperature to initialize

/// the calculation if necessary. For most components not necessary.

/// Defaults to `None`.

/// max_iter_inner : int, optional

/// The maximum number of inner iterations in the bubble/dew point iteration.

/// max_iter_outer : int, optional

/// The maximum number of outer iterations in the bubble/dew point iteration.

/// tol_inner : float, optional

/// The solution tolerance in the inner loop of the bubble/dew point iteration.

/// tol_outer : float, optional

/// The solution tolerance in the outer loop of the bubble/dew point iteration.

/// verbosity : Verbosity, optional

/// The verbosity of the bubble/dew point iteration.

///

/// Returns

/// -------

/// PhaseDiagram

#[staticmethod]

#[pyo3(text_signature = "(eos, moles, min_temperature, npoints, critical_temperature=None, max_iter_inner=None, max_iter_outer=None, tol_inner=None, tol_outer=None, verbosity=None)")]

pub fn dew_point_line(

eos: &$py_eos,

moles: PySIArray1,

min_temperature: PySINumber,

npoints: usize,

critical_temperature: Option<PySINumber>,

max_iter_inner: Option<usize>,

max_iter_outer: Option<usize>,

tol_inner: Option<f64>,

tol_outer: Option<f64>,

verbosity: Option<Verbosity>,

) -> PyResult<Self> {

let dia = PhaseDiagram::dew_point_line(

&eos.0,

&moles.try_into()?,

min_temperature.try_into()?,

npoints,

critical_temperature.map(|t| t.try_into()).transpose()?,

(

(max_iter_inner, tol_inner, verbosity).into(),

(max_iter_outer, tol_outer, verbosity).into(),

)

)?;

Ok(Self(dia))

}

/// Calculate the spinodal lines for a mixture with fixed composition.

///

/// Parameters

/// ----------

/// eos: Eos

/// The equation of state.

/// moles: SIArray1

/// The moles of the individual components

/// min_temperature: SINumber

/// The lower limit for the temperature.

/// npoints: int

/// The number of points.

/// critical_temperature: SINumber, optional

/// An estimate for the critical temperature to initialize

/// the calculation if necessary. For most components not necessary.

/// Defaults to `None`.

/// max_iter : int, optional

/// The maximum number of iterations.

/// tol: float, optional

/// The solution tolerance.

/// verbosity : Verbosity, optional

/// The verbosity.

///

/// Returns

/// -------

/// PhaseDiagram

#[staticmethod]

#[pyo3(text_signature = "(eos, moles, min_temperature, npoints, critical_temperature=None, max_iter=None, tol=None, verbosity=None)")]

pub fn spinodal(

eos: &$py_eos,

moles: PySIArray1,

min_temperature: PySINumber,

npoints: usize,

critical_temperature: Option<PySINumber>,

max_iter: Option<usize>,

tol: Option<f64>,

verbosity: Option<Verbosity>,

) -> PyResult<Self> {

let dia = PhaseDiagram::spinodal(

&eos.0,

&moles.try_into()?,

min_temperature.try_into()?,

npoints,

critical_temperature.map(|t| t.try_into()).transpose()?,

(max_iter, tol, verbosity).into(),

)?;

Ok(Self(dia))

}

#[getter]

pub fn get_states(&self) -> Vec<PyPhaseEquilibrium> {

self.0

.states

.iter()

.map(|vle| PyPhaseEquilibrium(vle.clone()))

.collect()

}

#[getter]

pub fn get_vapor(&self) -> PyStateVec {

self.0.vapor().into()

}

#[getter]

pub fn get_liquid(&self) -> PyStateVec {

self.0.liquid().into()

}

/// Returns the phase diagram as dictionary.

///

/// Parameters

/// ----------

/// contributions : Contributions, optional

/// The contributions to consider when calculating properties.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// Dict[str, List[float]]

/// Keys: property names. Values: property for each state.

///

/// Notes

/// -----

/// - temperature : K

/// - pressure : Pa

/// - densities : mol / m³

/// - mass densities : kg / m³

/// - molar enthalpies : kJ / mol

/// - molar entropies : kJ / mol / K

/// - specific enthalpies : kJ / kg

/// - specific entropies : kJ / kg / K

/// - xi: liquid molefraction of component i

/// - yi: vapor molefraction of component i

/// - component index `i` matches to order of components in parameters.

#[pyo3(signature = (contributions=Contributions::Total), text_signature = "($self, contributions)")]

pub fn to_dict(&self, contributions: Contributions) -> HashMap<String, Vec<f64>> {

let n = self.0.states[0].liquid().eos.components();

let mut dict = HashMap::with_capacity(16 + 2 * n);

if n != 1 {

let xs = self.0.liquid().molefracs();

let ys = self.0.vapor().molefracs();

for i in 0..n {

dict.insert(String::from(format!("x{}", i)), xs.column(i).to_vec());

dict.insert(String::from(format!("y{}", i)), ys.column(i).to_vec());

}

}

dict.insert(String::from("temperature"), self.0.vapor().temperature().convert_into(KELVIN).into_raw_vec());

// Check if liquid and vapor pressures are different (e.g. if )

let p_v = self.0.vapor().pressure().convert_into(PASCAL).into_raw_vec();

let p_l = self.0.liquid().pressure().convert_into(PASCAL).into_raw_vec();

let different_pressures = p_v.iter().zip(p_l.iter()).any(|(pv, pl)| (pv - pl).abs() / pv > 1e-3);

if different_pressures {

dict.insert(String::from("pressure vapor"), p_v);

dict.insert(String::from("pressure liquid"), p_l);

}else {

dict.insert(String::from("pressure"), p_v);

}

dict.insert(String::from("density liquid"), self.0.liquid().density().convert_into(MOL / METER.powi::<P3>()).into_raw_vec());

dict.insert(String::from("density vapor"), self.0.vapor().density().convert_into(MOL / METER.powi::<P3>()).into_raw_vec());

dict.insert(String::from("mass density liquid"), self.0.liquid().mass_density().convert_into(KILOGRAM / METER.powi::<P3>()).into_raw_vec());

dict.insert(String::from("mass density vapor"), self.0.vapor().mass_density().convert_into(KILOGRAM / METER.powi::<P3>()).into_raw_vec());

dict.insert(String::from("molar enthalpy liquid"), self.0.liquid().molar_enthalpy(contributions).convert_into(KILO * JOULE / MOL).into_raw_vec());

dict.insert(String::from("molar enthalpy vapor"), self.0.vapor().molar_enthalpy(contributions).convert_into(KILO * JOULE / MOL).into_raw_vec());

dict.insert(String::from("molar entropy liquid"), self.0.liquid().molar_entropy(contributions).convert_into(KILO * JOULE / KELVIN / MOL).into_raw_vec());

dict.insert(String::from("molar entropy vapor"), self.0.vapor().molar_entropy(contributions).convert_into(KILO * JOULE / KELVIN / MOL).into_raw_vec());

dict.insert(String::from("specific enthalpy liquid"), self.0.liquid().specific_enthalpy(contributions).convert_into(KILO * JOULE / KILOGRAM).into_raw_vec());

dict.insert(String::from("specific enthalpy vapor"), self.0.vapor().specific_enthalpy(contributions).convert_into(KILO * JOULE / KILOGRAM).into_raw_vec());

dict.insert(String::from("specific entropy liquid"), self.0.liquid().specific_entropy(contributions).convert_into(KILO * JOULE / KELVIN / KILOGRAM).into_raw_vec());

dict.insert(String::from("specific entropy vapor"), self.0.vapor().specific_entropy(contributions).convert_into(KILO * JOULE / KELVIN / KILOGRAM).into_raw_vec());

dict

}

/// Binary phase diagram calculated using bubble/dew point iterations.

///

/// Parameters

/// ----------

/// eos : EquationOfState

/// The equation of state.

/// temperature_or_pressure: SINumber

/// The constant temperature or pressure.

/// npoints: int, optional

/// The number of points (default 51).

/// x_lle: (float, float), optional

/// An estimate for the molefractions of component 1

/// at the heteroazeotrop

/// max_iter_inner : int, optional

/// The maximum number of inner iterations in the bubble/dew point iteration.

/// max_iter_outer : int, optional

/// The maximum number of outer iterations in the bubble/dew point iteration.

/// tol_inner : float, optional

/// The solution tolerance in the inner loop of the bubble/dew point iteration.

/// tol_outer : float, optional

/// The solution tolerance in the outer loop of the bubble/dew point iteration.

/// verbosity : Verbosity, optional

/// The verbosity of the bubble/dew point iteration.

///

/// Returns

/// -------

/// PhaseDiagram

#[staticmethod]

#[pyo3(text_signature = "(eos, temperature_or_pressure, npoints=None, x_lle=None, max_iter_inner=None, max_iter_outer=None, tol_inner=None, tol_outer=None, verbosity=None)")]

pub fn binary_vle(

eos: $py_eos,

temperature_or_pressure: PySINumber,

npoints: Option<usize>,

x_lle: Option<(f64, f64)>,

max_iter_inner: Option<usize>,

max_iter_outer: Option<usize>,

tol_inner: Option<f64>,

tol_outer: Option<f64>,

verbosity: Option<Verbosity>,

) -> PyResult<Self> {

if let Ok(t) = Temperature::<f64>::try_from(temperature_or_pressure) {

Ok(Self(PhaseDiagram::binary_vle(

&eos.0,

t,

npoints,

x_lle,

(

(max_iter_inner, tol_inner, verbosity).into(),

(max_iter_outer, tol_outer, verbosity).into(),

)

)?))

} else if let Ok(p) = Pressure::<f64>::try_from(temperature_or_pressure) {

Ok(Self(PhaseDiagram::binary_vle(

&eos.0,

p,