Struct MorsePotential

pub struct MorsePotential {
    pub radius: f64,
    pub potential_stiffness: f64,
    pub cutoff: f64,
    pub strength: f64,
}

Available on crate feature elli only.

Famous Morse potential for diatomic molecules.

Parameters & Variables

Symbol	Struct Field	Description
$R$	radius	Radius of the particle
$\lambda$	potential_stiffness	Can be interpreted as the inverse width of the potential
	cutoff	Cutoff after which the interaction strength is identically 0
$V_0$	strength	Interaction strength
$r$		Distance between interacting particles

\begin{equation} V(r) = V_0\left(1 - e^{-\lambda(r-R)}\right)^2 \end{equation}

References

[1] P. M. Morse, “Diatomic Molecules According to the Wave Mechanics. II. Vibrational Levels,” Physical Review, vol. 34, no. 1. American Physical Society (APS), pp. 57–64, Jul. 01, 1929. doi: 10.1103/physrev.34.57.

Fields

radius: f64

Radius of the object

potential_stiffness: f64

Defines the length for the interaction range

cutoff: f64

Cutoff after which the interaction is exactly 0

strength: f64

Strength of the interaction

Implementations

impl MorsePotential

pub fn new( radius: f64, potential_stiffness: f64, cutoff: f64, strength: f64, ) -> MorsePotential

Available on crate feature cpu_os_threads only.

Constructs a new MorsePotential

use cellular_raza_building_blocks::MorsePotential;
let morse_potential = MorsePotential::new(
    radius,
    potential_stiffness,
    cutoff,
    strength,
);

Trait Implementations

impl AbsDiffEq for MorsePotential

type Epsilon = <f64 as AbsDiffEq>::Epsilon

Used for specifying relative comparisons.

fn default_epsilon() -> <MorsePotential as AbsDiffEq>::Epsilon

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

fn abs_diff_eq( &self, other: &MorsePotential, epsilon: <MorsePotential as AbsDiffEq>::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 MorsePotential

fn clone(&self) -> MorsePotential

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for MorsePotential

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for MorsePotential

fn deserialize<__D>( __deserializer: __D, ) -> Result<MorsePotential, <__D as Deserializer<'de>>::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 MorsePotential

fn calculate_force_between( &self, own_pos: &Matrix<f64, Const<D>, Const<1>, ArrayStorage<f64, D, 1>>, _own_vel: &Matrix<f64, Const<D>, Const<1>, ArrayStorage<f64, D, 1>>, ext_pos: &Matrix<f64, Const<D>, Const<1>, ArrayStorage<f64, D, 1>>, _ext_vel: &Matrix<f64, Const<D>, Const<1>, ArrayStorage<f64, D, 1>>, ext_info: &f64, ) -> Result<(Matrix<f64, Const<D>, Const<1>, ArrayStorage<f64, D, 1>>, Matrix<f64, Const<D>, Const<1>, ArrayStorage<f64, D, 1>>), 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 MorsePotential

fn get_interaction_information(&self) -> f64

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

impl IntoPy<Py<PyAny>> for MorsePotential

fn into_py(self, py: Python<'_>) -> Py<PyAny>

👎Deprecated since 0.23.0: IntoPy is going to be replaced by IntoPyObject. See the migration guide (https://pyo3.rs/v0.23.0/migration) for more information.

Performs the conversion.

impl<'py> IntoPyObject<'py> for MorsePotential

type Target = MorsePotential

The Python output type

type Output = Bound<'py, <MorsePotential 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<<MorsePotential as IntoPyObject<'py>>::Output, <MorsePotential as IntoPyObject<'py>>::Error>

Performs the conversion.

impl PartialEq for MorsePotential

fn eq(&self, other: &MorsePotential) -> 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 MorsePotential

type Frozen = False

Whether the pyclass is frozen.

impl PyTypeInfo for MorsePotential

const NAME: &'static str = "MorsePotential"

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

👎Deprecated since 0.23.0: renamed to PyTypeInfo::type_object

Deprecated name for [PyTypeInfo::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_type_of_bound(object: &Bound<'_, PyAny>) -> bool

👎Deprecated since 0.23.0: renamed to PyTypeInfo::is_type_of

Deprecated name for [PyTypeInfo::is_type_of].

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

Checks if object is an instance of this type.

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

👎Deprecated since 0.23.0: renamed to PyTypeInfo::is_exact_type_of

Deprecated name for [PyTypeInfo::is_exact_type_of].

impl RelativeEq for MorsePotential

fn default_max_relative() -> <MorsePotential as AbsDiffEq>::Epsilon

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

fn relative_eq( &self, other: &MorsePotential, epsilon: <MorsePotential as AbsDiffEq>::Epsilon, max_relative: <MorsePotential as AbsDiffEq>::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 MorsePotential

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

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl DerefToPyAny for MorsePotential

impl StructuralPartialEq for MorsePotential