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Add getters for the fields of Pore1D #30

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prehner merged 2 commits into from
Jun 3, 2022
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Add getters for the fields of Pore1D #30

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02ecd7b
Add getters for the fields of Pore1D
prehner May 24, 2022
9c14134
update CHANGELOG
prehner May 24, 2022
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2 changes: 2 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -5,6 +5,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).

## [Unreleased]
### Added
- Added getters for the fields of `Pore1D` in Python. [#30](https://github.com/feos-org/feos-dft/pull/30)

## [0.2.0] - 2022-04-12
### Added
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11 changes: 5 additions & 6 deletions src/adsorption/pore.rs
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Expand Up @@ -18,12 +18,11 @@ const DEFAULT_GRID_POINTS: usize = 2048;

/// Parameters required to specify a 1D pore.
pub struct Pore1D<U> {
// functional: Rc<DFT<F>>,
geometry: Geometry,
pore_size: QuantityScalar<U>,
potential: ExternalPotential<U>,
n_grid: Option<usize>,
potential_cutoff: Option<f64>,
pub geometry: Geometry,
pub pore_size: QuantityScalar<U>,
pub potential: ExternalPotential<U>,
pub n_grid: Option<usize>,
pub potential_cutoff: Option<f64>,
}

impl<U: EosUnit> Pore1D<U> {
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25 changes: 25 additions & 0 deletions src/python/adsorption/pore.rs
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Expand Up @@ -79,6 +79,31 @@ macro_rules! impl_pore {
)?))
}

#[getter]
fn get_geometry(&self)-> Geometry {
self.0.geometry
}

#[getter]
fn get_pore_size(&self)-> PySINumber {
self.0.pore_size.into()
}

#[getter]
fn get_potential(&self)-> PyExternalPotential {
PyExternalPotential(self.0.potential.clone())
}

#[getter]
fn get_n_grid(&self)-> Option<usize> {
self.0.n_grid
}

#[getter]
fn get_potential_cutoff(&self)-> Option<f64> {
self.0.potential_cutoff
}

/// The pore volume using Helium at 298 K as reference.
#[getter]
fn get_pore_volume(&self) -> PyResult<PySINumber> {
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