Struct MorsePotential

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

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, ) -> Self

Available on crate feature pyo3 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() -> 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 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

Formats the value using the given formatter.

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

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 MorsePotential

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_info: &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.

impl InteractionInformation<f64> for MorsePotential

fn get_interaction_information(&self) -> f64

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

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<<Self as IntoPyObject<'_>>::Output, <Self as IntoPyObject<'_>>::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 PyClassImpl for MorsePotential

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"Famous [Morse](https://doi.org/10.1103/PhysRev.34.57) potential for diatomic molecules.\n\n# Parameters & Variables\n| Symbol | Struct Field | Description |\n|:---:| --- | --- |\n| $R$ | `radius` | Radius of the particle |\n| $\\lambda$ | `potential_stiffness` | Can be interpreted as the inverse width of the potential |\n| | `cutoff` | Cutoff after which the interaction strength is identically 0 |\n| $V_0$ | `strength` | Interaction strength |\n| | | |\n| $r$ | | Distance between interacting particles |\n\n\\\\begin{equation}\n V(r) = V_0\\left(1 - e^{-\\lambda(r-R)}\\right)^2\n\\\\end{equation}\n\n\n# References\n\\[1\\]\nP. M. Morse,\n\xe2\x80\x9cDiatomic Molecules According to the Wave Mechanics. II. Vibrational Levels,\xe2\x80\x9d\nPhysical Review, vol. 34, no. 1. American Physical Society (APS),\npp. 57\xe2\x80\x9364, Jul. 01, 1929.\ndoi: [10.1103/physrev.34.57](https://doi.org/10.1103/PhysRev.34.57).\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<MorsePotential>

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 MorsePotential

const TEXT_SIGNATURE: &'static str = "(radius, potential_stiffness, cutoff, strength)"

impl PyMethods<MorsePotential> for PyClassImplCollector<MorsePotential>

fn py_methods(self) -> &'static PyClassItems

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 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 MorsePotential

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 MorsePotential

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 MorsePotential

impl ExtractPyClassWithClone for MorsePotential

impl StructuralPartialEq for MorsePotential