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Revive PhaseEquilibrium::new_npt in the public interface #164

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prehner merged 2 commits into from
Jul 7, 2023
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Revive PhaseEquilibrium::new_npt in the public interface #164

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2ca55e1
Revive PhaseEquilibrium::new_npt in the public interface
prehner Jul 7, 2023
063a1b9
add changelog entry
prehner Jul 7, 2023
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1 change: 1 addition & 0 deletions feos-core/CHANGELOG.md
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Expand Up @@ -7,6 +7,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
## Unreleased
### Added
- Added new functions `isenthalpic_compressibility`, `thermal_expansivity` and `grueneisen_parameter` to `State`. [#154](https://github.com/feos-org/feos/pull/154)
- Readded `PhaseEquilibrium::new_npt` to the public interface in Rust and Python. [#164](https://github.com/feos-org/feos/pull/164)

### Changed
- Changed constructors of `Parameter` trait to return `Result`s. [#161](https://github.com/feos-org/feos/pull/161)
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8 changes: 7 additions & 1 deletion feos-core/src/phase_equilibria/mod.rs
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Expand Up @@ -195,7 +195,13 @@ impl<E: EquationOfState> PhaseEquilibrium<E, 2> {
Self([vapor, liquid])
}

pub(super) fn new_npt(
/// 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.
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@g-bauer g-bauer Jul 7, 2023

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To make this even more visible, we could add a header, i.e.

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

pub fn new_npt(
eos: &Arc<E>,
temperature: SINumber,
pressure: SINumber,
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40 changes: 40 additions & 0 deletions feos-core/src/python/phase_equilibria.rs
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Expand Up @@ -227,6 +227,46 @@ macro_rules! impl_phase_equilibrium {
)?))
}

/// 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.into(),
pressure.into(),
vapor_moles,
liquid_moles
)?))
}

#[getter]
fn get_vapor(&self) -> PyState {
PyState(self.0.vapor().clone())
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