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Copy pathexternal_potential.rs
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254 lines (245 loc) · 8.78 KB
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use crate::adsorption::ExternalPotential;
use ndarray::Array2;
use numpy::prelude::*;
use numpy::PyArray1;
use pyo3::prelude::*;
use quantity::Length;
/// A collection of external potentials.
#[pyclass(name = "ExternalPotential")]
#[derive(Clone)]
pub struct PyExternalPotential(pub ExternalPotential);
#[pymethods]
#[expect(non_snake_case)]
impl PyExternalPotential {
/// Hard wall potential
///
/// .. math:: V_i^\mathrm{ext}(z)=\begin{cases}\infty&z\leq\sigma_{si}\\\\0&z>\sigma_{si}\end{cases},~~~~\sigma_{si}=\frac{1}{2}\left(\sigma_{ss}+\sigma_{ii}\right)
///
/// Parameters
/// ----------
/// sigma_ss : float
/// Segment diameter of the solid.
///
/// Returns
/// -------
/// ExternalPotential
///
#[staticmethod]
#[expect(non_snake_case)]
pub fn HardWall(sigma_ss: f64) -> Self {
Self(ExternalPotential::HardWall { sigma_ss })
}
/// 9-3 Lennard-Jones potential
///
/// .. math:: V_i^\mathrm{ext}(z)=\frac{2\pi}{45} m_i\varepsilon_{si}\sigma_{si}^3\rho_s\left(2\left(\frac{\sigma_{si}}{z}\right)^9-15\left(\frac{\sigma_{si}}{z}\right)^3\right),~~~~\varepsilon_{si}=\sqrt{\varepsilon_{ss}\varepsilon_{ii}},~~~~\sigma_{si}=\frac{1}{2}\left(\sigma_{ss}+\sigma_{ii}\right)
///
/// Parameters
/// ----------
/// sigma_ss : float
/// Segment diameter of the solid.
/// epsilon_k_ss : float
/// Energy parameter of the solid.
/// rho_s : float
/// Density of the solid.
///
/// Returns
/// -------
/// ExternalPotential
///
#[staticmethod]
pub fn LJ93(sigma_ss: f64, epsilon_k_ss: f64, rho_s: f64) -> Self {
Self(ExternalPotential::LJ93 {
sigma_ss,
epsilon_k_ss,
rho_s,
})
}
/// Simple 9-3 Lennard-Jones potential
///
/// .. math:: V_i^\mathrm{ext}(z)=\varepsilon_{si}\left(\left(\frac{\sigma_{si}}{z}\right)^9-\left(\frac{\sigma_{si}}{z}\right)^3\right),~~~~\varepsilon_{si}=\sqrt{\varepsilon_{ss}\varepsilon_{ii}},~~~~\sigma_{si}=\frac{1}{2}\left(\sigma_{ss}+\sigma_{ii}\right)
///
/// Parameters
/// ----------
/// sigma_ss : float
/// Segment diameter of the solid.
/// epsilon_k_ss : float
/// Energy parameter of the solid.
///
/// Returns
/// -------
/// ExternalPotential
///
#[staticmethod]
pub fn SimpleLJ93(sigma_ss: f64, epsilon_k_ss: f64) -> Self {
Self(ExternalPotential::SimpleLJ93 {
sigma_ss,
epsilon_k_ss,
})
}
/// Custom 9-3 Lennard-Jones potential
///
/// .. math:: V_i^\mathrm{ext}(z)=\varepsilon_{si}\left(\left(\frac{\sigma_{si}}{z}\right)^9-\left(\frac{\sigma_{si}}{z}\right)^3\right)
///
/// Parameters
/// ----------
/// sigma_sf : numpy.ndarray[float]
/// Solid-fluid interaction diameters.
/// epsilon_k_sf : numpy.ndarray[float]
/// Solid-fluid interaction energies.
///
/// Returns
/// -------
/// ExternalPotential
///
#[staticmethod]
pub fn CustomLJ93(
sigma_sf: &Bound<'_, PyArray1<f64>>,
epsilon_k_sf: &Bound<'_, PyArray1<f64>>,
) -> Self {
Self(ExternalPotential::CustomLJ93 {
sigma_sf: sigma_sf.to_owned_array(),
epsilon_k_sf: epsilon_k_sf.to_owned_array(),
})
}
/// Steele potential
///
/// .. math:: V_i^\mathrm{ext}(z)=2\pi m_i\xi\varepsilon_{si}\sigma_{si}^2\Delta\rho_s\left(0.4\left(\frac{\sigma_{si}}{z}\right)^{10}-\left(\frac{\sigma_{si}}{z}\right)^4-\frac{\sigma_{si}^4}{3\Delta\left(z+0.61\Delta\right)^3}\right),~~~~\varepsilon_{si}=\sqrt{\varepsilon_{ss}\varepsilon_{ii}},~~~~\sigma_{si}=\frac{1}{2}\left(\sigma_{ss}+\sigma_{ii}\right),~~~~\Delta=3.35
///
/// Parameters
/// ----------
/// sigma_ss : float
/// Segment diameter of the solid.
/// epsilon_k_ss : float
/// Energy parameter of the solid.
/// rho_s : float
/// Density of the solid.
/// xi : float, optional
/// Binary wall-fluid interaction parameter.
///
/// Returns
/// -------
/// ExternalPotential
///
#[staticmethod]
#[pyo3(text_signature = "(sigma_ss, epsilon_k_ss, rho_s, xi=None)")]
#[pyo3(signature = (sigma_ss, epsilon_k_ss, rho_s, xi=None))]
pub fn Steele(sigma_ss: f64, epsilon_k_ss: f64, rho_s: f64, xi: Option<f64>) -> Self {
Self(ExternalPotential::Steele {
sigma_ss,
epsilon_k_ss,
rho_s,
xi,
})
}
/// Steele potential with custom combining rules
///
/// .. math:: V_i^\mathrm{ext}(z)=2\pi m_i\xi\varepsilon_{si}\sigma_{si}^2\Delta\rho_s\left(0.4\left(\frac{\sigma_{si}}{z}\right)^{10}-\left(\frac{\sigma_{si}}{z}\right)^4-\frac{\sigma_{si}^4}{3\Delta\left(z+0.61\Delta\right)^3}\right),~~~~\Delta=3.35
///
/// Parameters
/// ----------
/// sigma_sf : numpy.ndarray[float]
/// Solid-fluid interaction diameters.
/// epsilon_k_sf : numpy.ndarray[float]
/// Solid-fluid interaction energies.
/// rho_s : float
/// Density of the solid.
/// xi : float, optional
/// Binary wall-fluid interaction parameter.
///
/// Returns
/// -------
/// ExternalPotential
///
#[staticmethod]
#[pyo3(text_signature = "(sigma_sf, epsilon_k_sf, rho_s, xi=None)")]
#[pyo3(signature = (sigma_sf, epsilon_k_sf, rho_s, xi=None))]
pub fn CustomSteele(
sigma_sf: &Bound<'_, PyArray1<f64>>,
epsilon_k_sf: &Bound<'_, PyArray1<f64>>,
rho_s: f64,
xi: Option<f64>,
) -> Self {
Self(ExternalPotential::CustomSteele {
sigma_sf: sigma_sf.to_owned_array(),
epsilon_k_sf: epsilon_k_sf.to_owned_array(),
rho_s,
xi,
})
}
/// Double well potential
///
/// .. math:: V_i^\mathrm{ext}(z)=\mathrm{min}\left(\frac{2\pi}{45} m_i\varepsilon_{2si}\sigma_{si}^3\rho_s\left(2\left(\frac{2\sigma_{si}}{z}\right)^9-15\left(\frac{2\sigma_{si}}{z}\right)^3\right),0\right)+\frac{2\pi}{45} m_i\varepsilon_{1si}\sigma_{si}^3\rho_s\left(2\left(\frac{\sigma_{si}}{z}\right)^9-15\left(\frac{\sigma_{si}}{z}\right)^3\right),~~~~\varepsilon_{1si}=\sqrt{\varepsilon_{1ss}\varepsilon_{ii}},~~~~\varepsilon_{2si}=\sqrt{\varepsilon_{2ss}\varepsilon_{ii}},~~~~\sigma_{si}=\frac{1}{2}\left(\sigma_{ss}+\sigma_{ii}\right)
///
/// Parameters
/// ----------
/// sigma_ss : float
/// Segment diameter of the solid.
/// epsilon1_k_ss : float
/// Energy parameter of the first well.
/// epsilon2_k_ss : float
/// Energy parameter of the second well.
/// rho_s : float
/// Density of the solid.
///
/// Returns
/// -------
/// ExternalPotential
///
#[staticmethod]
pub fn DoubleWell(sigma_ss: f64, epsilon1_k_ss: f64, epsilon2_k_ss: f64, rho_s: f64) -> Self {
Self(ExternalPotential::DoubleWell {
sigma_ss,
epsilon1_k_ss,
epsilon2_k_ss,
rho_s,
})
}
/// Free-energy averaged potential
///
/// for details see: `J. Eller, J. Gross (2021) <https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.0c03287>`_
///
/// Parameters
/// ----------
/// coordinates: SIArray2
/// The positions of all interaction sites in the solid.
/// sigma_ss : numpy.ndarray[float]
/// The size parameters of all interaction sites.
/// epsilon_k_ss : numpy.ndarray[float]
/// The energy parameter of all interaction sites.
/// pore_center : [SINumber; 3]
/// The cartesian coordinates of the center of the pore
/// system_size : [SINumber; 3]
/// The size of the unit cell.
/// n_grid : [int; 2]
/// The number of grid points in each direction.
/// cutoff_radius : float, optional
/// The cutoff used in the calculation of fluid/wall interactions.
/// Returns
/// -------
/// ExternalPotential
///
#[staticmethod]
#[pyo3(
text_signature = "(coordinates, sigma_ss, epsilon_k_ss, pore_center, system_size, n_grid, cutoff_radius=None)",
signature = (coordinates, sigma_ss, epsilon_k_ss, pore_center, system_size, n_grid, cutoff_radius=None)
)]
pub fn FreeEnergyAveraged(
coordinates: Length<Array2<f64>>,
sigma_ss: &Bound<'_, PyArray1<f64>>,
epsilon_k_ss: &Bound<'_, PyArray1<f64>>,
pore_center: [f64; 3],
system_size: [Length; 3],
n_grid: [usize; 2],
cutoff_radius: Option<f64>,
) -> PyResult<Self> {
Ok(Self(ExternalPotential::FreeEnergyAveraged {
coordinates,
sigma_ss: sigma_ss.to_owned_array(),
epsilon_k_ss: epsilon_k_ss.to_owned_array(),
pore_center,
system_size,
n_grid,
cutoff_radius,
}))
}
}