Struct Langevin1DF32

pub struct Langevin1DF32 {
    pub pos: SVector<f32, 1>,
    pub vel: SVector<f32, 1>,
    pub mass: f32,
    pub damping: f32,
    pub kb_temperature: f32,
}

Langevin dynamics

Parameters & Variables

Symbol	Struct Field	Description
$M$	mass	Mass of the particle.
$\gamma$	damping	Damping constant
$k_BT$	kb_temperature	Product of temperature $T$ and Boltzmann constant $k_B$.
$\vec{X}$	pos	Position of the particle.
$\dot{\vec{X}}$	vel	Velocity of the particle.
$R(t)$	(automatically generated)	Gaussian process

Equations

\begin{equation} M \ddot{\mathbf{X}} = - \mathbf{\nabla} U(\mathbf{X}) - \gamma M\dot{\mathbf{X}} + \sqrt{2 M \gamma k_{\rm B} T}\mathbf{R}(t) \end{equation}

Fields

pos: SVector<f32, 1>

Current position

vel: SVector<f32, 1>

Current velocity

mass: f32

Mass of the object

damping: f32

Damping constant

kb_temperature: f32

Product of Boltzmann constant and temperature

Implementations

impl Langevin1DF32

pub fn get_position(&self) -> [f32; 1]

Available on crate feature pyo3 only.

[pyo3] getter for position

pub fn set_position(&mut self, pos: [f32; 1])

Available on crate feature pyo3 only.

[pyo3] setter for position

pub fn get_damping(&self) -> f32

Available on crate feature pyo3 only.

[pyo3] getter for damping

pub fn set_damping(&mut self, damping: f32)

Available on crate feature pyo3 only.

[pyo3] setter for damping

pub fn get_mass(&self) -> f32

Available on crate feature pyo3 only.

[pyo3] getter for mass

pub fn set_mass(&mut self, mass: f32)

Available on crate feature pyo3 only.

[pyo3] setter for mass

pub fn get_kb_temperature(&self) -> f32

Available on crate feature pyo3 only.

[pyo3] getter for kb_temperature

pub fn set_kb_temperature(&mut self, kb_temperature: f32)

Available on crate feature pyo3 only.

[pyo3] setter for kb_temperature

Trait Implementations

impl AbsDiffEq for Langevin1DF32

type Epsilon = <f32 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 Langevin1DF32

fn clone(&self) -> Langevin1DF32

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for Langevin1DF32

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for Langevin1DF32

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl<'py> IntoPyObject<'py> for Langevin1DF32

type Target = Langevin1DF32

The Python output type

type Output = Bound<'py, <Langevin1DF32 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 Mechanics<Matrix<f32, Const<1>, Const<1>, ArrayStorage<f32, 1, 1>>, Matrix<f32, Const<1>, Const<1>, ArrayStorage<f32, 1, 1>>, Matrix<f32, Const<1>, Const<1>, ArrayStorage<f32, 1, 1>>, f32> for Langevin1DF32

fn get_random_contribution( &self, rng: &mut ChaCha8Rng, dt: f32, ) -> Result<(SVector<f32, 1>, SVector<f32, 1>), RngError>

Define a new random variable in case that the mechanics type contains a random aspect to its motion. By default this function does nothing.

fn calculate_increment( &self, force: SVector<f32, 1>, ) -> Result<(SVector<f32, 1>, SVector<f32, 1>), CalcError>

Calculate the time-derivative of force and velocity given all the forces that act on the cell. Simple damping effects should be included in this trait if not explicitly given by the SubDomainForce trait.

impl PartialEq for Langevin1DF32

fn eq(&self, other: &Langevin1DF32) -> 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 Position<Matrix<f32, Const<1>, Const<1>, ArrayStorage<f32, 1, 1>>> for Langevin1DF32

fn pos(&self) -> SVector<f32, 1>

Gets the cells current position.

fn set_pos(&mut self, pos: &SVector<f32, 1>)

Gets the cells current velocity.

impl PyClass for Langevin1DF32

type Frozen = False

Whether the pyclass is frozen.

impl PyClassImpl for Langevin1DF32

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"Langevin dynamics\n\n# Parameters & Variables\n| Symbol | Struct Field | Description |\n|:---:| --- | --- |\n| $M$ | `mass` | Mass of the particle. |\n| $\\gamma$ | `damping` | Damping constant |\n| $k_BT$ | `kb_temperature` | Product of temperature $T$ and Boltzmann constant $k_B$. |\n| | | |\n| $\\vec{X}$ | `pos` | Position of the particle. |\n| $\\dot{\\vec{X}}$ | `vel` | Velocity of the particle. |\n| $R(t)$ | (automatically generated) | Gaussian process |\n\n# Equations\n\n\\\\begin{equation}\n M \\ddot{\\mathbf{X}} = - \\mathbf{\\nabla} U(\\mathbf{X}) - \\gamma M\\dot{\\mathbf{X}} + \\sqrt{2 M \\gamma k_{\\rm B} T}\\mathbf{R}(t)\n\\\\end{equation}\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<Langevin1DF32>

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 Langevin1DF32

const TEXT_SIGNATURE: &'static str = "(pos, vel, mass, damping, kb_temperature)"

impl PyMethods<Langevin1DF32> for PyClassImplCollector<Langevin1DF32>

fn py_methods(self) -> &'static PyClassItems

impl PyTypeInfo for Langevin1DF32

const NAME: &'static str = "Langevin1DF32"

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 Langevin1DF32

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 Langevin1DF32

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

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl Velocity<Matrix<f32, Const<1>, Const<1>, ArrayStorage<f32, 1, 1>>> for Langevin1DF32

fn velocity(&self) -> SVector<f32, 1>

Gets the cells current velocity.

fn set_velocity(&mut self, velocity: &SVector<f32, 1>)

Sets the cells current velocity.

impl DerefToPyAny for Langevin1DF32

impl ExtractPyClassWithClone for Langevin1DF32

impl StructuralPartialEq for Langevin1DF32