Struct Langevin3D

pub struct Langevin3D {
    pub pos: Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>,
    pub vel: Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>,
    pub mass: f64,
    pub damping: f64,
    pub kb_temperature: f64,
}

Available on crate feature elli only.

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: Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>

Current position

vel: Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>

Current velocity

mass: f64

Mass of the object

damping: f64

Damping constant

kb_temperature: f64

Product of Boltzmann constant and temperature

Implementations

impl Langevin3D

pub fn get_position(&self) -> [f64; 3]

Available on crate feature cpu_os_threads only.

[pyo3] getter for position

pub fn set_position(&mut self, pos: [f64; 3])

Available on crate feature cpu_os_threads only.

[pyo3] setter for position

pub fn get_damping(&self) -> f64

Available on crate feature cpu_os_threads only.

[pyo3] getter for damping

pub fn set_damping(&mut self, damping: f64)

Available on crate feature cpu_os_threads only.

[pyo3] setter for damping

pub fn get_mass(&self) -> f64

Available on crate feature cpu_os_threads only.

[pyo3] getter for mass

pub fn set_mass(&mut self, mass: f64)

Available on crate feature cpu_os_threads only.

[pyo3] setter for mass

pub fn get_kb_temperature(&self) -> f64

Available on crate feature cpu_os_threads only.

[pyo3] getter for kb_temperature

pub fn set_kb_temperature(&mut self, kb_temperature: f64)

Available on crate feature cpu_os_threads only.

[pyo3] setter for kb_temperature

Trait Implementations

impl AbsDiffEq for Langevin3D

type Epsilon = <f64 as AbsDiffEq>::Epsilon

Used for specifying relative comparisons.

fn default_epsilon() -> <Langevin3D as AbsDiffEq>::Epsilon

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

fn abs_diff_eq( &self, other: &Langevin3D, epsilon: <Langevin3D 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 Langevin3D

fn clone(&self) -> Langevin3D

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for Langevin3D

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for Langevin3D

fn deserialize<__D>( __deserializer: __D, ) -> Result<Langevin3D, <__D as Deserializer<'de>>::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl IntoPy<Py<PyAny>> for Langevin3D

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 Langevin3D

type Target = Langevin3D

The Python output type

type Output = Bound<'py, <Langevin3D 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<<Langevin3D as IntoPyObject<'py>>::Output, <Langevin3D as IntoPyObject<'py>>::Error>

Performs the conversion.

impl Mechanics<Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>, Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>, Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>> for Langevin3D

fn get_random_contribution( &self, rng: &mut ChaCha8Rng, dt: f64, ) -> Result<(Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>, Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 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: Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>, ) -> Result<(Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>, Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 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 Langevin3D

fn eq(&self, other: &Langevin3D) -> 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<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>> for Langevin3D

fn pos(&self) -> Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>

Gets the cells current position.

fn set_pos( &mut self, pos: &Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>, )

Gets the cells current velocity.

impl PyClass for Langevin3D

type Frozen = False

Whether the pyclass is frozen.

impl PyTypeInfo for Langevin3D

const NAME: &'static str = "Langevin3D"

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 Langevin3D

fn default_max_relative() -> <Langevin3D as AbsDiffEq>::Epsilon

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

fn relative_eq( &self, other: &Langevin3D, epsilon: <Langevin3D as AbsDiffEq>::Epsilon, max_relative: <Langevin3D 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 Langevin3D

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 Velocity<Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>> for Langevin3D

fn velocity(&self) -> Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>

Gets the cells current velocity.

fn set_velocity( &mut self, velocity: &Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>, )

Sets the cells current velocity.

impl DerefToPyAny for Langevin3D

impl StructuralPartialEq for Langevin3D