#[macro_export]

macro_rules! impl_state {

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

/// A thermodynamic state at given conditions.

///

/// Parameters

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

/// eos : Eos

/// The equation of state to use.

/// temperature : SINumber, optional

/// Temperature.

/// volume : SINumber, optional

/// Volume.

/// density : SINumber, optional

/// Molar density.

/// partial_density : SIArray1, optional

/// Partial molar densities.

/// total_moles : SINumber, optional

/// Total amount of substance (of a mixture).

/// moles : SIArray1, optional

/// Amount of substance for each component.

/// molefracs : numpy.ndarray[float]

/// Molar fraction of each component.

/// pressure : SINumber, optional

/// Pressure.

/// molar_enthalpy : SINumber, optional

/// Molar enthalpy.

/// molar_entropy : SINumber, optional

/// Molar entropy.

/// molar_internal_energy: SINumber, optional

/// Molar internal energy

/// density_initialization : {'vapor', 'liquid', SINumber, None}, optional

/// Method used to initialize density for density iteration.

/// 'vapor' and 'liquid' are inferred from the maximum density of the equation of state.

/// If no density or keyword is provided, the vapor and liquid phase is tested and, if

/// different, the result with the lower free energy is returned.

/// initial_temperature : SINumber, optional

/// Initial temperature for temperature iteration. Can improve convergence

/// when the state is specified with pressure and molar entropy or enthalpy.

///

/// Returns

/// -------

/// State : state at given conditions

///

/// Raises

/// ------

/// Error

/// When the state cannot be created using the combination of input.

#[pyclass(name = "State")]

#[derive(Clone)]

#[pyo3(text_signature = "(eos, temperature=None, volume=None, density=None, partial_density=None, total_moles=None, moles=None, molefracs=None, pressure=None, molar_enthalpy=None, molar_entropy=None, molar_internal_energy=None, density_initialization=None, initial_temperature=None)")]

pub struct PyState(pub State<$eos>);

#[pymethods]

impl PyState {

#[new]

pub fn new(

eos: $py_eos,

temperature: Option<PySINumber>,

volume: Option<PySINumber>,

density: Option<PySINumber>,

partial_density: Option<PySIArray1>,

total_moles: Option<PySINumber>,

moles: Option<PySIArray1>,

molefracs: Option<&PyArray1<f64>>,

pressure: Option<PySINumber>,

molar_enthalpy: Option<PySINumber>,

molar_entropy: Option<PySINumber>,

molar_internal_energy: Option<PySINumber>,

density_initialization: Option<&PyAny>,

initial_temperature: Option<PySINumber>,

) -> PyResult<Self> {

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

let density_init = if let Some(di) = density_initialization {

if let Ok(d) = di.extract::<&str>() {

match d {

"vapor" => Ok(DensityInitialization::Vapor),

"liquid" => Ok(DensityInitialization::Liquid),

_ => Err(PyErr::new::<PyValueError, _>(format!(

"`density_initialization` must be 'vapor' or 'liquid'."

))),

}

} else if let Ok(d) = di.extract::<PySINumber>() {

Ok(DensityInitialization::InitialDensity(d.into()))

} else {

Err(PyErr::new::<PyValueError, _>(format!(

"`density_initialization` must be 'vapor' or 'liquid' or a molar density as `SINumber` has to be provided."

)))

}

} else {

Ok(DensityInitialization::None)

};

let s = State::new_full(

&eos.0,

temperature.map(|t| t.into()),

volume.map(|t| t.into()),

density.map(|s| s.into()),

partial_density.as_deref(),

total_moles.map(|s| s.into()),

moles.as_deref(),

x.as_ref(),

pressure.map(|s| s.into()),

molar_enthalpy.map(|s| s.into()),

molar_entropy.map(|s| s.into()),

molar_internal_energy.map(|s| s.into()),

density_init?,

initial_temperature.map(|s| s.into()),

)?;

Ok(Self(s))

}

/// Return a list of thermodynamic state at critical conditions

/// for each pure substance in the system.

///

/// Parameters

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

/// eos: EquationOfState

/// The equation of state to use.

/// initial_temperature: SINumber, optional

/// The initial temperature.

/// max_iter : int, optional

/// The maximum number of iterations.

/// tol: float, optional

/// The solution tolerance.

/// verbosity : Verbosity, optional

/// The verbosity.

///

/// Returns

/// -------

/// State : tate at critical conditions

#[staticmethod]

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

fn critical_point_pure(

eos: $py_eos,

initial_temperature: Option<PySINumber>,

max_iter: Option<usize>,

tol: Option<f64>,

verbosity: Option<Verbosity>,

) -> PyResult<Vec<Self>> {

let t = initial_temperature.and_then(|t0| Some(t0.into()));

let cp = State::critical_point_pure(&eos.0, t, (max_iter, tol, verbosity).into())?;

Ok(cp.into_iter().map(Self).collect())

}

/// Create a thermodynamic state at critical conditions.

///

/// Parameters

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

/// eos: EquationOfState

/// The equation of state to use.

/// moles: SIArray1, optional

/// Amount of substance of each component.

/// Only optional for a pure component.

/// initial_temperature: SINumber, optional

/// The initial temperature.

/// max_iter : int, optional

/// The maximum number of iterations.

/// tol: float, optional

/// The solution tolerance.

/// verbosity : Verbosity, optional

/// The verbosity.

///

/// Returns

/// -------

/// State : State at critical conditions.

#[staticmethod]

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

fn critical_point(

eos: $py_eos,

moles: Option<PySIArray1>,

initial_temperature: Option<PySINumber>,

max_iter: Option<usize>,

tol: Option<f64>,

verbosity: Option<Verbosity>,

) -> PyResult<Self> {

Ok(PyState(State::critical_point(

&eos.0,

moles.as_deref(),

initial_temperature.map(|t| t.into()),

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

)?))

}

/// Create a thermodynamic state at critical conditions for a binary system.

///

/// Parameters

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

/// eos: EquationOfState

/// The equation of state to use.

/// temperature_or_pressure: SINumber

/// temperature_or_pressure.

/// initial_temperature: SINumber, optional

/// An initial guess for the temperature.

/// initial_molefracs: [float], optional

/// An initial guess for the composition.

/// max_iter : int, optional

/// The maximum number of iterations.

/// tol: float, optional

/// The solution tolerance.

/// verbosity : Verbosity, optional

/// The verbosity.

///

/// Returns

/// -------

/// State : State at critical conditions.

#[staticmethod]

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

fn critical_point_binary(

eos: $py_eos,

temperature_or_pressure: PySINumber,

initial_temperature: Option<PySINumber>,

initial_molefracs: Option<[f64; 2]>,

max_iter: Option<usize>,

tol: Option<f64>,

verbosity: Option<Verbosity>,

) -> PyResult<Self> {

Ok(PyState(State::critical_point_binary(

&eos.0,

temperature_or_pressure.into(),

initial_temperature.map(|t| t.into()),

initial_molefracs,

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

)?))

}

/// Calculate spinodal states for a given temperature and composition.

///

/// Parameters

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

/// eos: EquationOfState

/// The equation of state to use.

/// temperature: SINumber

/// The temperature.

/// moles: SIArray1, optional

/// Amount of substance of each component.

/// Only optional for a pure component.

/// max_iter : int, optional

/// The maximum number of iterations.

/// tol: float, optional

/// The solution tolerance.

/// verbosity : Verbosity, optional

/// The verbosity.

///

/// Returns

/// -------

/// State : State at critical conditions.

#[staticmethod]

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

fn spinodal(

eos: $py_eos,

temperature: PySINumber,

moles: Option<PySIArray1>,

max_iter: Option<usize>,

tol: Option<f64>,

verbosity: Option<Verbosity>,

) -> PyResult<(Self, Self)> {

let [state1, state2] = State::spinodal(

&eos.0,

temperature.into(),

moles.as_deref(),

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

)?;

Ok((PyState(state1), PyState(state2)))

}

/// Performs a stability analysis and returns a list of stable

/// candidate states.

///

/// Parameters

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

/// max_iter : int, optional

/// The maximum number of iterations.

/// tol: float, optional

/// The solution tolerance.

/// verbosity : Verbosity, optional

/// The verbosity.

///

/// Returns

/// -------

/// State

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

fn stability_analysis(&self,

max_iter: Option<usize>,

tol: Option<f64>,

verbosity: Option<Verbosity>,

) -> PyResult<Vec<Self>> {

Ok(self

.0

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

.into_iter()

.map(Self)

.collect())

}

/// Performs a stability analysis and returns whether the state

/// is stable

///

/// Parameters

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

/// max_iter : int, optional

/// The maximum number of iterations.

/// tol: float, optional

/// The solution tolerance.

/// verbosity : Verbosity, optional

/// The verbosity.

///

/// Returns

/// -------

/// bool

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

fn is_stable(&self,

max_iter: Option<usize>,

tol: Option<f64>,

verbosity: Option<Verbosity>,

) -> PyResult<bool> {

Ok(self.0.is_stable((max_iter, tol, verbosity).into())?)

}

/// Return pressure.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn pressure(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.pressure(contributions))

}

/// Return pressure contributions.

///

/// Returns

/// -------

/// List[Tuple[str, SINumber]]

fn pressure_contributions(&self) -> Vec<(String, PySINumber)> {

self.0

.pressure_contributions()

.into_iter()

.map(|(s, q)| (s, PySINumber::from(q)))

.collect()

}

/// Return compressibility.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// float

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

fn compressibility(&self, contributions: Contributions) -> f64 {

self.0.compressibility(contributions)

}

/// Return partial derivative of pressure w.r.t. volume.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn dp_dv(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.dp_dv(contributions))

}

/// Return partial derivative of pressure w.r.t. density.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn dp_drho(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.dp_drho(contributions))

}

/// Return partial derivative of pressure w.r.t. temperature.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn dp_dt(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.dp_dt(contributions))

}

/// Return partial derivative of pressure w.r.t. amount of substance.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SIArray1

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

fn dp_dni(&self, contributions: Contributions) -> PySIArray1 {

PySIArray1::from(self.0.dp_dni(contributions))

}

/// Return second partial derivative of pressure w.r.t. volume.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn d2p_dv2(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.d2p_dv2(contributions))

}

/// Return second partial derivative of pressure w.r.t. density.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn d2p_drho2(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.d2p_drho2(contributions))

}

/// Return partial molar volume of each component.

///

/// Returns

/// -------

/// SIArray1

fn partial_molar_volume(&self) -> PySIArray1 {

PySIArray1::from(self.0.partial_molar_volume())

}

/// Return chemical potential of each component.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SIArray1

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

fn chemical_potential(&self, contributions: Contributions) -> PySIArray1 {

PySIArray1::from(self.0.chemical_potential(contributions))

}

/// Return chemical potential contributions.

///

/// Parameters

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

/// component: int

/// the component for which the contributions

/// are calculated

///

/// Returns

/// -------

/// List[Tuple[str, SINumber]]

fn chemical_potential_contributions(&self, component: usize) -> Vec<(String, PySINumber)> {

self.0

.chemical_potential_contributions(component)

.into_iter()

.map(|(s, q)| (s, PySINumber::from(q)))

.collect()

}

/// Return derivative of chemical potential w.r.t temperature.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SIArray1

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

fn dmu_dt(&self, contributions: Contributions) -> PySIArray1 {

PySIArray1::from(self.0.dmu_dt(contributions))

}

/// Return derivative of chemical potential w.r.t amount of substance.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SIArray2

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

fn dmu_dni(&self, contributions: Contributions) -> PySIArray2 {

PySIArray2::from(self.0.dmu_dni(contributions))

}

/// Return logarithmic fugacity coefficient.

///

/// Returns

/// -------

/// numpy.ndarray

fn ln_phi<'py>(&self, py: Python<'py>) -> &'py PyArray1<f64> {

self.0.ln_phi().view().to_pyarray(py)

}

/// Return logarithmic fugacity coefficient of all components treated as

/// pure substance at mixture temperature and pressure.

///

/// Returns

/// -------

/// numpy.ndarray

fn ln_phi_pure_liquid<'py>(&self, py: Python<'py>) -> PyResult<&'py PyArray1<f64>> {

Ok(self.0.ln_phi_pure_liquid()?.view().to_pyarray(py))

}

/// Return logarithmic symmetric activity coefficient.

///

/// Returns

/// -------

/// numpy.ndarray

fn ln_symmetric_activity_coefficient<'py>(&self, py: Python<'py>) -> PyResult<&'py PyArray1<f64>> {

Ok(self.0.ln_symmetric_activity_coefficient()?.view().to_pyarray(py))

}

/// Return derivative of logarithmic fugacity coefficient w.r.t. temperature.

///

/// Returns

/// -------

/// SIArray1

fn dln_phi_dt(&self) -> PySIArray1 {

PySIArray1::from(self.0.dln_phi_dt())

}

/// Return derivative of logarithmic fugacity coefficient w.r.t. pressure.

///

/// Returns

/// -------

/// SIArray1

fn dln_phi_dp(&self) -> PySIArray1 {

PySIArray1::from(self.0.dln_phi_dp())

}

/// Return derivative of logarithmic fugacity coefficient w.r.t. amount of substance.

///

/// Returns

/// -------

/// SIArray2

fn dln_phi_dnj(&self) -> PySIArray2 {

PySIArray2::from(self.0.dln_phi_dnj())

}

/// Return thermodynamic factor.

///

/// Returns

/// -------

/// numpy.ndarray

fn thermodynamic_factor<'py>(&self, py: Python<'py>) -> &'py PyArray2<f64> {

self.0.thermodynamic_factor().view().to_pyarray(py)

}

/// Return isochoric heat capacity.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn c_v(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.c_v(contributions))

}

/// Return derivative of isochoric heat capacity w.r.t. temperature.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn dc_v_dt(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.dc_v_dt(contributions))

}

/// Return isobaric heat capacity.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn c_p(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.c_p(contributions))

}

/// Return entropy.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn entropy(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.entropy(contributions))

}

/// Return derivative of entropy with respect to temperature.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn ds_dt(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.ds_dt(contributions))

}

/// Return molar entropy.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn molar_entropy(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.molar_entropy(contributions))

}

/// Return partial molar entropy of each component.

///

/// Returns

/// -------

/// SIArray1

fn partial_molar_entropy(&self) -> PySIArray1 {

PySIArray1::from(self.0.partial_molar_entropy())

}

/// Return enthalpy.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn enthalpy(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.enthalpy(contributions))

}

/// Return molar enthalpy.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn molar_enthalpy(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.molar_enthalpy(contributions))

}

/// Return partial molar enthalpy of each component.

///

/// Returns

/// -------

/// SIArray1

fn partial_molar_enthalpy(&self) -> PySIArray1 {

PySIArray1::from(self.0.partial_molar_enthalpy())

}

/// Return helmholtz_energy.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn helmholtz_energy(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.helmholtz_energy(contributions))

}

/// Return molar helmholtz_energy.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn molar_helmholtz_energy(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.molar_helmholtz_energy(contributions))

}

/// Return helmholtz energy contributions.

///

/// Returns

/// -------

/// List[Tuple[str, SINumber]]

fn helmholtz_energy_contributions(&self) -> Vec<(String, PySINumber)> {

self.0

.helmholtz_energy_contributions()

.into_iter()

.map(|(s, q)| (s, PySINumber::from(q)))

.collect()

}

/// Return gibbs_energy.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn gibbs_energy(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.gibbs_energy(contributions))

}

/// Return molar gibbs_energy.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn molar_gibbs_energy(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.molar_gibbs_energy(contributions))

}

/// Return internal_energy.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn internal_energy(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.internal_energy(contributions))

}

/// Return molar internal_energy.

///

/// Parameters

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

/// contributions: Contributions, optional

/// the contributions of the helmholtz energy.

/// Defaults to Contributions.Total.

///

/// Returns

/// -------

/// SINumber

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

fn molar_internal_energy(&self, contributions: Contributions) -> PySINumber {

PySINumber::from(self.0.molar_internal_energy(contributions))

}

/// Return Joule Thomson coefficient.

///

/// Returns

/// -------

/// SINumber

fn joule_thomson(&self) -> PySINumber {

PySINumber::from(self.0.joule_thomson())

}

/// Return isentropy compressibility coefficient.

///

/// Returns

/// -------

/// SINumber

fn isentropic_compressibility(&self) -> PySINumber {

PySINumber::from(self.0.isentropic_compressibility())

}

/// Return isothermal compressibility coefficient.

///

/// Returns

/// -------

/// SINumber

fn isothermal_compressibility(&self) -> PySINumber {

PySINumber::from(self.0.isothermal_compressibility())

}

/// Return isenthalpic compressibility coefficient.

///

/// Returns

/// -------

/// SINumber

fn isenthalpic_compressibility(&self) -> PySINumber {

PySINumber::from(self.0.isenthalpic_compressibility())

}

/// Return thermal expansivity coefficient.

///

/// Returns

/// -------

/// SINumber

fn thermal_expansivity(&self) -> PySINumber {

PySINumber::from(self.0.thermal_expansivity())

}

/// Return Grueneisen parameter.

///

/// Returns

/// -------

/// float

fn grueneisen_parameter(&self) -> f64 {

self.0.grueneisen_parameter()

}

/// Return structure factor.

///

/// Returns

/// -------

/// float

fn structure_factor(&self) -> f64 {

self.0.structure_factor()

}

#[getter]

fn get_total_moles(&self) -> PySINumber {

PySINumber::from(self.0.total_moles)

}

#[getter]

fn get_temperature(&self) -> PySINumber {

PySINumber::from(self.0.temperature)

}

#[getter]

fn get_volume(&self) -> PySINumber {

PySINumber::from(self.0.volume)

}

#[getter]

fn get_density(&self) -> PySINumber {

PySINumber::from(self.0.density)

}

#[getter]

fn get_moles(&self) -> PySIArray1 {

PySIArray1::from(self.0.moles.clone())

}

#[getter]

fn get_partial_density(&self) -> PySIArray1 {

PySIArray1::from(self.0.partial_density.clone())

}

#[getter]

fn get_molefracs<'py>(&self, py: Python<'py>) -> &'py PyArray1<f64> {

self.0.molefracs.view().to_pyarray(py)

}

fn _repr_markdown_(&self) -> String {

if self.0.eos.components() == 1 {

format!(

"|temperature|density|\n|-|-|\n|{:.5}|{:.5}|",

self.0.temperature, self.0.density

)

} else {

format!(

"|temperature|density|molefracs\n|-|-|-|\n|{:.5}|{:.5}|{:.5}|",

self.0.temperature, self.0.density, self.0.molefracs

)

}

}

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

Ok(self.0.to_string())

}

}

/// A list of states that provides convenient getters

/// for properties of all the individual states.

///

/// Parameters

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

/// states : [State]

/// A list of individual states.

///

/// Returns

/// -------

/// StateVec

#[pyclass(name = "StateVec")]

pub struct PyStateVec(Vec<State<$eos>>);

impl From<StateVec<'_, $eos>> for PyStateVec {

fn from(vec: StateVec<$eos>) -> Self {

Self(vec.into_iter().map(|s| s.clone()).collect())

}

}

impl<'a> From<&'a PyStateVec> for StateVec<'a, $eos> {

fn from(vec: &'a PyStateVec) -> Self {

Self(vec.0.iter().collect())

}

}