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1331 lines (1234 loc) · 49.2 KB
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#[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", unsendable)]
#[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<SIUnit, $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(
&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]
#[args(initial_temperature = "None")]
#[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_molefracs=None, max_iter=None, tol=None, verbosity=None)")]
fn critical_point_binary(
eos: $py_eos,
temperature_or_pressure: PySINumber,
initial_temperature: Option<PySINumber>,
initial_molefracs: Option<[f64; 2]>,
max_iter: Option<usize>,
tol: Option<f64>,
verbosity: Option<Verbosity>,
) -> PyResult<Self> {
Ok(PyState(State::critical_point_binary(
&eos.0,
temperature_or_pressure.into(),
initial_temperature.map(|t| t.into()),
initial_molefracs,
(max_iter, tol, verbosity).into(),
)?))
}
/// Performs a stability analysis and returns a list of stable
/// candidate states.
///
/// Parameters
/// ----------
/// max_iter : int, optional
/// The maximum number of iterations.
/// tol: float, optional
/// The solution tolerance.
/// verbosity : Verbosity, optional
/// The verbosity.
///
/// Returns
/// -------
/// State
#[pyo3(text_signature = "(max_iter=None, tol=None, verbosity=None)")]
fn stability_analysis(&self,
max_iter: Option<usize>,
tol: Option<f64>,
verbosity: Option<Verbosity>,
) -> PyResult<Vec<Self>> {
Ok(self
.0
.stability_analysis((max_iter, tol, verbosity).into())?
.into_iter()
.map(Self)
.collect())
}
/// Performs a stability analysis and returns whether the state
/// is stable
///
/// Parameters
/// ----------
/// max_iter : int, optional
/// The maximum number of iterations.
/// tol: float, optional
/// The solution tolerance.
/// verbosity : Verbosity, optional
/// The verbosity.
///
/// Returns
/// -------
/// bool
#[pyo3(text_signature = "(max_iter=None, tol=None, verbosity=None)")]
fn is_stable(&self,
max_iter: Option<usize>,
tol: Option<f64>,
verbosity: Option<Verbosity>,
) -> PyResult<bool> {
Ok(self.0.is_stable((max_iter, tol, verbosity).into())?)
}
/// Return pressure.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SINumber
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn pressure(&self, contributions: Contributions) -> PySINumber {
PySINumber::from(self.0.pressure(contributions))
}
/// Return pressure contributions.
///
/// Returns
/// -------
/// List[Tuple[str, SINumber]]
#[pyo3(text_signature = "($self)")]
fn pressure_contributions(&self) -> Vec<(String, PySINumber)> {
self.0
.pressure_contributions()
.into_iter()
.map(|(s, q)| (s, PySINumber::from(q)))
.collect()
}
/// Return compressibility.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// float
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($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
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn dp_dv(&self, contributions: Contributions) -> PySINumber {
PySINumber::from(self.0.dp_dv(contributions))
}
/// Return partial derivative of pressure w.r.t. density.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SINumber
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($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
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn dp_dt(&self, contributions: Contributions) -> PySINumber {
PySINumber::from(self.0.dp_dt(contributions))
}
/// Return partial derivative of pressure w.r.t. amount of substance.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SIArray1
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($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
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn d2p_dv2(&self, contributions: Contributions) -> PySINumber {
PySINumber::from(self.0.d2p_dv2(contributions))
}
/// Return second partial derivative of pressure w.r.t. density.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SINumber
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn d2p_drho2(&self, contributions: Contributions) -> PySINumber {
PySINumber::from(self.0.d2p_drho2(contributions))
}
/// Return molar volume of each component.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SIArray1
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn molar_volume(&self, contributions: Contributions) -> PySIArray1 {
PySIArray1::from(self.0.molar_volume(contributions))
}
/// Return chemical potential of each component.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SIArray1
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($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]]
#[pyo3(text_signature = "($self, component)")]
fn chemical_potential_contributions(&self, component: usize) -> Vec<(String, PySINumber)> {
self.0
.chemical_potential_contributions(component)
.into_iter()
.map(|(s, q)| (s, PySINumber::from(q)))
.collect()
}
/// Return derivative of chemical potential w.r.t temperature.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SIArray1
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($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
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn dmu_dni(&self, contributions: Contributions) -> PySIArray2 {
PySIArray2::from(self.0.dmu_dni(contributions))
}
/// Return logarithmic fugacity coefficient.
///
/// Returns
/// -------
/// numpy.ndarray
#[pyo3(text_signature = "($self)")]
fn ln_phi<'py>(&self, py: Python<'py>) -> &'py PyArray1<f64> {
self.0.ln_phi().view().to_pyarray(py)
}
/// Return logarithmic pure substance fugacity coefficient.
///
/// For each component, the hypothetical liquid fugacity coefficient
/// at mixture temperature and pressure is computed.
///
/// Returns
/// -------
/// numpy.ndarray
#[pyo3(text_signature = "($self)")]
fn ln_phi_pure<'py>(&self, py: Python<'py>) -> PyResult<&'py PyArray1<f64>> {
Ok(self.0.ln_phi_pure()?.view().to_pyarray(py))
}
/// Return logarithmic symmetric activity coefficient.
///
/// Returns
/// -------
/// numpy.ndarray
#[pyo3(text_signature = "($self)")]
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
#[pyo3(text_signature = "($self)")]
fn dln_phi_dt(&self) -> PySIArray1 {
PySIArray1::from(self.0.dln_phi_dt())
}
/// Return derivative of logarithmic fugacity coefficient w.r.t. pressure.
///
/// Returns
/// -------
/// SIArray1
#[pyo3(text_signature = "($self)")]
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
#[pyo3(text_signature = "($self)")]
fn dln_phi_dnj(&self) -> PySIArray2 {
PySIArray2::from(self.0.dln_phi_dnj())
}
/// Return thermodynamic factor.
///
/// Returns
/// -------
/// numpy.ndarray
#[pyo3(text_signature = "($self)")]
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
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn c_v(&self, contributions: Contributions) -> PySINumber {
PySINumber::from(self.0.c_v(contributions))
}
/// Return derivative of isochoric heat capacity w.r.t. temperature.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SINumber
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($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
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn c_p(&self, contributions: Contributions) -> PySINumber {
PySINumber::from(self.0.c_p(contributions))
}
/// Return entropy.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SINumber
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($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
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn ds_dt(&self, contributions: Contributions) -> PySINumber {
PySINumber::from(self.0.ds_dt(contributions))
}
/// Return molar entropy.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SINumber
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn molar_entropy(&self, contributions: Contributions) -> PySINumber {
PySINumber::from(self.0.molar_entropy(contributions))
}
/// Return partial molar entropy of each component.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SIArray1
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn partial_molar_entropy(&self, contributions: Contributions) -> PySIArray1 {
PySIArray1::from(self.0.partial_molar_entropy(contributions))
}
/// Return enthalpy.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SINumber
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($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
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn molar_enthalpy(&self, contributions: Contributions) -> PySINumber {
PySINumber::from(self.0.molar_enthalpy(contributions))
}
/// Return partial molar enthalpy of each component.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SIArray1
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn partial_molar_enthalpy(&self, contributions: Contributions) -> PySIArray1 {
PySIArray1::from(self.0.partial_molar_enthalpy(contributions))
}
/// Return helmholtz_energy.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SINumber
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn helmholtz_energy(&self, contributions: Contributions) -> PySINumber {
PySINumber::from(self.0.helmholtz_energy(contributions))
}
/// Return molar helmholtz_energy.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SINumber
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($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]]
#[pyo3(text_signature = "($self)")]
fn helmholtz_energy_contributions(&self) -> Vec<(String, PySINumber)> {
self.0
.helmholtz_energy_contributions()
.into_iter()
.map(|(s, q)| (s, PySINumber::from(q)))
.collect()
}
/// Return gibbs_energy.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SINumber
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($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
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn molar_gibbs_energy(&self, contributions: Contributions) -> PySINumber {
PySINumber::from(self.0.molar_gibbs_energy(contributions))
}
/// Return internal_energy.
///
/// Parameters
/// ----------
/// contributions: Contributions, optional
/// the contributions of the helmholtz energy.
/// Defaults to Contributions.Total.
///
/// Returns
/// -------
/// SINumber
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($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
#[args(contributions = "Contributions::Total")]
#[pyo3(text_signature = "($self, contributions)")]
fn molar_internal_energy(&self, contributions: Contributions) -> PySINumber {
PySINumber::from(self.0.molar_internal_energy(contributions))
}
/// Return Joule Thomson coefficient.
///
/// Returns
/// -------
/// SINumber
#[pyo3(text_signature = "($self)")]
fn joule_thomson(&self) -> PySINumber {
PySINumber::from(self.0.joule_thomson())
}
/// Return isentropy compressibility coefficient.
///
/// Returns
/// -------
/// SINumber
#[pyo3(text_signature = "($self)")]
fn isentropic_compressibility(&self) -> PySINumber {
PySINumber::from(self.0.isentropic_compressibility())
}
/// Return isothermal compressibility coefficient.
///
/// Returns
/// -------
/// SINumber
#[pyo3(text_signature = "($self)")]
fn isothermal_compressibility(&self) -> PySINumber {
PySINumber::from(self.0.isothermal_compressibility())
}
/// Return structure factor.
///
/// Returns
/// -------
/// float
#[pyo3(text_signature = "($self)")]
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())
}
}
#[pyclass(name = "StateVec", unsendable)]
pub struct PyStateVec(Vec<State<SIUnit, $eos>>);
impl From<StateVec<'_, SIUnit, $eos>> for PyStateVec {
fn from(vec: StateVec<SIUnit, $eos>) -> Self {
Self(vec.into_iter().map(|s| s.clone()).collect())
}
}
impl<'a> From<&'a PyStateVec> for StateVec<'a, SIUnit, $eos> {
fn from(vec: &'a PyStateVec) -> Self {
Self(vec.0.iter().collect())
}
}
#[pymethods]
impl PyStateVec {
fn __len__(&self) -> PyResult<usize> {
Ok(self.0.len())
}
fn __getitem__(&self, idx: isize) -> PyResult<PyState> {
let i = if idx < 0 {
self.0.len() as isize + idx
} else {
idx