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micelles.rs
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226 lines (216 loc) · 8.82 KB
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#[macro_export]
macro_rules! impl_micelle_profile {
($func:ty) => {
/// A one-dimensional profile of a spherical or cylindrical micelle.
#[pyclass(name = "MicelleProfile")]
pub struct PyMicelleProfile(MicelleProfile<SIUnit, $func>);
impl_1d_profile!(PyMicelleProfile, [get_r]);
#[pymethods]
impl PyMicelleProfile {
/// Crate an initial density profile of a spherical micelle.
///
/// Parameters
/// ----------
/// bulk: State
/// The bulk state in equilibrium with the micelle.
/// n_grid: int
/// The number of grid points.
/// width: SINumber
/// The width of the system.
/// initialization: {(float, float), SIArray2}
/// Either peak and width of an external potential used to initialize
/// the micelle or a density profile directly.
/// specification: (float, SINumber), optional
/// Excess number of surfactant molecules and pressure. If None, the
/// chemical potential of the system is fixed.
///
/// Returns
/// -------
/// MicelleProfile
///
#[staticmethod]
#[pyo3(text_signature = "(bulk, n_grid, width, initialization, specification=None)")]
fn new_spherical(
bulk: PyState,
n_grid: usize,
width: PySINumber,
initialization: &PyAny,
specification: Option<&PyAny>,
) -> PyResult<Self> {
let profile = MicelleProfile::new_spherical(
&bulk.0,
n_grid,
width.into(),
parse_micelle_initialization(initialization)?,
parse_micelle_specification(specification)?,
)?;
Ok(PyMicelleProfile(profile))
}
/// Crate an initial density profile of a cylindrical micelle.
///
/// Parameters
/// ----------
/// bulk: State
/// The bulk state in equilibrium with the micelle.
/// n_grid: int
/// The number of grid points.
/// width: SINumber
/// The width of the system.
/// initialization: {(float, float), SIArray2}
/// Either peak and width of an external potential used to initialize
/// the micelle or a density profile directly.
/// specification: (float, SINumber), optional
/// Excess number of surfactant molecules and pressure. If None, the
/// chemical potential of the system is fixed.
///
/// Returns
/// -------
/// MicelleProfile
///
#[staticmethod]
#[pyo3(text_signature = "(bulk, n_grid, width, initialization, specification=None)")]
fn new_cylindrical(
bulk: PyState,
n_grid: usize,
width: PySINumber,
initialization: &PyAny,
specification: Option<&PyAny>,
) -> PyResult<Self> {
let profile = MicelleProfile::new_cylindrical(
&bulk.0,
n_grid,
width.into(),
parse_micelle_initialization(initialization)?,
parse_micelle_specification(specification)?,
)?;
Ok(PyMicelleProfile(profile))
}
/// Create a new micelle profile with a given specification.
///
/// Parameters
/// ----------
/// delta_n_surfactant: float
/// Excess number of surfactant molecules.
/// pressure: SINumber
/// Pressure.
///
fn update_specification(&self, delta_n_surfactant: f64, pressure: PySINumber) -> Self {
Self(self.0.update_specification(MicelleSpecification::Size {
delta_n_surfactant,
pressure: pressure.into(),
}),
)
}
/// Solve the micelle profile in-place. The first solver is used to solve
/// the initial problem including the external potential. After the external
/// potential is cleared, the second solver is used to calculate the result.
///
/// Parameters
/// ----------
/// solver1 : DFTSolver, optional
/// The first solver used to solve the profile.
/// solver2 : DFTSolver, optional
/// The second solver used to solve the profile.
/// debug: bool, optional
/// If True, do not check for convergence.
///
/// Returns
/// -------
/// MicelleProfile
///
#[pyo3(
signature = (solver1=None, solver2=None, debug=false),
text_signature = "(solver1=None, solver2=None, debug=False)"
)]
fn solve_micelle(
slf: &PyCell<Self>,
solver1: Option<PyDFTSolver>,
solver2: Option<PyDFTSolver>,
debug: bool,
) -> PyResult<&PyCell<Self>> {
slf.borrow_mut().0.solve_micelle_inplace(
solver1.map(|s| s.0).as_ref(),
solver2.map(|s| s.0).as_ref(),
debug,
)?;
Ok(slf)
}
}
#[pymethods]
impl PyMicelleProfile {
#[getter]
fn get_delta_omega(&self) -> Option<PySINumber> {
self.0.delta_omega.map(PySINumber::from)
}
#[getter]
fn get_delta_n(&self) -> Option<PySIArray1> {
self.0.delta_n.clone().map(PySIArray1::from)
}
/// Use the converged micelle to calculate the critical micelle for the given
/// temperature and pressure.
///
/// Parameters
/// ----------
/// solver : DFTSolver, optional
/// The solver used to solve the profile.
/// max_iter : int, optional
/// The maximum number of iterations of the Newton solver.
/// tol: float, optional
/// The tolerance of the Newton solver.
/// verbosity: Verbosity, optional
/// The verbosity of the Newton solver.
///
/// Returns
/// -------
/// MicelleProfileResult
///
#[pyo3(text_signature = "(solver=None, max_iter=None, tol=None, verbosity=None)")]
fn critical_micelle(
&self,
solver: Option<PyDFTSolver>,
max_iter: Option<usize>,
tol: Option<f64>,
verbosity: Option<Verbosity>,
) -> PyResult<Self> {
Ok(Self(self.0.clone().critical_micelle(
solver.map(|s| s.0).as_ref(),
(max_iter, tol, verbosity).into(),
)?,
))
}
}
pub fn parse_micelle_initialization(
initialization: &PyAny,
) -> PyResult<MicelleInitialization<SIUnit>> {
if let Ok((peak, width)) = initialization.extract::<(f64, f64)>() {
Ok(MicelleInitialization::ExternalPotential(peak, width))
} else if let Ok(density) = initialization.extract::<PySIArray2>() {
Ok(MicelleInitialization::Density(density.into()))
} else {
Err(PyErr::new::<PyValueError, _>(format!(
"`initialization` must be (peak, width) or an SIArray2 containing the initial densities."
)))
}
}
pub fn parse_micelle_specification(
specification: Option<&PyAny>,
) -> PyResult<MicelleSpecification<SIUnit>> {
match specification {
Some(specification) => {
if let Ok((delta_n_surfactant, pressure)) = specification.extract::<(f64, PySINumber)>()
{
Ok(MicelleSpecification::Size {
delta_n_surfactant,
pressure: pressure.into(),
})
} else {
Err(PyErr::new::<PyValueError, _>(format!(
"`specification` must be (delta_n_surfactant, pressure) or None."
)))
}
}
None => Ok(MicelleSpecification::ChemicalPotential),
}
}
};
}