Struct MiePotential

pub struct MiePotential {
    pub radius: f64,
    pub strength: f64,
    pub bound: f64,
    pub cutoff: f64,
    pub en: f64,
    pub em: f64,
}

Generalizeation of the BoundLennardJones potential.

\begin{align} U(r) &= C\epsilon\left[ \left(\frac{\sigma}{r}\right)^n - \left(\frac{\sigma}{r}\right)^m\right]\\ C &= \frac{n}{n-m}\left(\frac{n}{m}\right)^{\frac{n}{n-m}}\\ V(r) &= \min(U(r), \beta)\theta(r-\zeta) \end{align}

This struct comes in a 64bit version MiePotential and a 32bit variant MiePotentialF32.

References

G. Mie, “Zur kinetischen Theorie der einatomigen Körper,” Annalen der Physik, vol. 316, no. 8. Wiley, pp. 657–697, Jan. 1903. doi: 10.1002/andp.19033160802.

Fields

radius: f64

Interaction strength $\epsilon$ of the potential.

strength: f64

Overall size $\sigma$ of the object of the potential.

bound: f64

Numerical bound $\beta$ of the interaction strength.

cutoff: f64

Defines a cutoff $\zeta$ after which the potential will be fixed to exactly zero.

en: f64

Exponent $n$ of the potential

em: f64

Exponent $m$ of the potential

Implementations

impl MiePotential

pub fn new( radius: f64, strength: f64, bound: f64, cutoff: f64, en: f64, em: f64, ) -> Self

Available on crate feature pyo3 only.

Constructs a new MiePotential

use cellular_raza_building_blocks::MiePotential;
let (radius, strength, bound, cutoff, en, em) = (1.0, 1.0, 1.0, 1.0, 1.0, 1.0);
let mie_potential = MiePotential::new(
    radius,
    strength,
    bound,
    cutoff,
    en,
    em,
);

Trait Implementations

impl AbsDiffEq for MiePotential

type Epsilon = <f64 as AbsDiffEq>::Epsilon

Used for specifying relative comparisons.

fn default_epsilon() -> Self::Epsilon

The default tolerance to use when testing values that are close together.

fn abs_diff_eq(&self, other: &Self, epsilon: Self::Epsilon) -> bool

A test for equality that uses the absolute difference to compute the approximimate equality of two numbers.

fn abs_diff_ne(&self, other: &Rhs, epsilon: Self::Epsilon) -> bool

The inverse of [AbsDiffEq::abs_diff_eq].

impl Clone for MiePotential

fn clone(&self) -> MiePotential

Returns a copy of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for MiePotential

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for MiePotential

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl<const D: usize> Interaction<Matrix<f64, Const<D>, Const<1>, ArrayStorage<f64, D, 1>>, Matrix<f64, Const<D>, Const<1>, ArrayStorage<f64, D, 1>>, Matrix<f64, Const<D>, Const<1>, ArrayStorage<f64, D, 1>>, f64> for MiePotential

fn calculate_force_between( &self, own_pos: &SVector<f64, D>, _own_vel: &SVector<f64, D>, ext_pos: &SVector<f64, D>, _ext_vel: &SVector<f64, D>, ext_radius: &f64, ) -> Result<(SVector<f64, D>, SVector<f64, D>), CalcError>

Calculates the forces (velocity-derivative) on the corresponding external position given external velocity. By providing velocities, we can calculate terms that are related to friction. The function returns two forces, one acting on the current agent and the other on the external agent.

fn is_neighbor( &self, own_pos: &Pos, ext_pos: &Pos, ext_inf: &Inf, ) -> Result<bool, CalcError>

Checks if the other cell represented by position and information is a neighbor to the current one or not.

fn react_to_neighbors(&mut self, neighbors: usize) -> Result<(), CalcError>

Reacts to the results gathered by the [Interaction::is_neighbor] method and changes the state of the cell.

impl InteractionInformation<f64> for MiePotential

fn get_interaction_information(&self) -> f64

Get additional information of cellular properties (ie. for cell-specific interactions).

impl<'py> IntoPyObject<'py> for MiePotential

type Target = MiePotential

The Python output type

type Output = Bound<'py, <MiePotential as IntoPyObject<'py>>::Target>

The smart pointer type to use.

type Error = PyErr

The type returned in the event of a conversion error.

fn into_pyobject( self, py: Python<'py>, ) -> Result<<Self as IntoPyObject<'_>>::Output, <Self as IntoPyObject<'_>>::Error>

Performs the conversion.

impl PartialEq for MiePotential

fn eq(&self, other: &MiePotential) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl PyClass for MiePotential

type Frozen = False

Whether the pyclass is frozen.

impl PyClassImpl for MiePotential

const IS_BASETYPE: bool = false

#[pyclass(subclass)]

const IS_SUBCLASS: bool = false

#[pyclass(extends=…)]

const IS_MAPPING: bool = false

#[pyclass(mapping)]

const IS_SEQUENCE: bool = false

#[pyclass(sequence)]

const IS_IMMUTABLE_TYPE: bool = false

#[pyclass(immutable_type)]

const RAW_DOC: &'static CStr = c"Generalizeation of the [BoundLennardJones] potential.\n\n\\\\begin{align}\n U(r) &= C\\epsilon\\left[ \\left(\\frac{\\sigma}{r}\\right)^n -\n \\left(\\frac{\\sigma}{r}\\right)^m\\right]\\\\\\\\\n C &= \\frac{n}{n-m}\\left(\\frac{n}{m}\\right)^{\\frac{n}{n-m}}\\\\\\\\\n V(r) &= \\min(U(r), \\beta)\\theta(r-\\zeta)\n\\\\end{align}\n\nThis struct comes in a 64bit version [MiePotential] and a 32bit variant\n[MiePotentialF32].\n\n# References\nG. Mie, \xe2\x80\x9cZur kinetischen Theorie der einatomigen K\xc3\xb6rper,\xe2\x80\x9d\nAnnalen der Physik, vol. 316, no. 8. Wiley, pp. 657\xe2\x80\x93697, Jan. 1903.\ndoi: [10.1002/andp.19033160802](https://doi.org/10.1002/andp.19033160802).\x00"

Docstring for the class provided on the struct or enum.

const DOC: &'static CStr

Fully rendered class doc, including the text_signature if a constructor is defined.

type BaseType = PyAny

Base class

type ThreadChecker = SendablePyClass<MiePotential>

This handles following two situations:

type PyClassMutability = <<PyAny as PyClassBaseType>::PyClassMutability as PyClassMutability>::MutableChild

Immutable or mutable

type Dict = PyClassDummySlot

Specify this class has #[pyclass(dict)] or not.

type WeakRef = PyClassDummySlot

Specify this class has #[pyclass(weakref)] or not.

type BaseNativeType = PyAny

The closest native ancestor. This is PyAny by default, and when you declare #[pyclass(extends=PyDict)], it’s PyDict.

fn items_iter() -> PyClassItemsIter

fn lazy_type_object() -> &'static LazyTypeObject<Self>

fn dict_offset() -> Option<isize>

fn weaklist_offset() -> Option<isize>

impl PyClassNewTextSignature for MiePotential

const TEXT_SIGNATURE: &'static str = "(radius, strength, bound, cutoff, en, em)"

impl PyMethods<MiePotential> for PyClassImplCollector<MiePotential>

fn py_methods(self) -> &'static PyClassItems

impl PyTypeInfo for MiePotential

const NAME: &'static str = "MiePotential"

Class name.

const MODULE: Option<&'static str> = ::core::option::Option::None

Module name, if any.

fn type_object_raw(py: Python<'_>) -> *mut PyTypeObject

Returns the PyTypeObject instance for this type.

fn type_object(py: Python<'_>) -> Bound<'_, PyType>

Returns the safe abstraction over the type object.

fn is_type_of(object: &Bound<'_, PyAny>) -> bool

Checks if object is an instance of this type or a subclass of this type.

fn is_exact_type_of(object: &Bound<'_, PyAny>) -> bool

Checks if object is an instance of this type.

impl RelativeEq for MiePotential

fn default_max_relative() -> Self::Epsilon

The default relative tolerance for testing values that are far-apart.

fn relative_eq( &self, other: &Self, epsilon: Self::Epsilon, max_relative: Self::Epsilon, ) -> bool

A test for equality that uses a relative comparison if the values are far apart.

fn relative_ne( &self, other: &Rhs, epsilon: Self::Epsilon, max_relative: Self::Epsilon, ) -> bool

The inverse of [RelativeEq::relative_eq].

impl Serialize for MiePotential

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl DerefToPyAny for MiePotential

impl ExtractPyClassWithClone for MiePotential

impl StructuralPartialEq for MiePotential