Struct PyMdAtom 

pub struct PyMdAtom {
    pub position: [f64; 3],
    pub velocity: [f64; 3],
    pub force: [f64; 3],
    pub atom_type: u32,
}

A single atom in the MD simulation.

Fields

position: [f64; 3]

Position [x, y, z].

velocity: [f64; 3]

Velocity [vx, vy, vz].

force: [f64; 3]

Accumulated force [fx, fy, fz] (cleared each step).

atom_type: u32

Atom type identifier (e.g. element number or user label).

Implementations

impl PyMdAtom

pub fn new(position: [f64; 3], atom_type: u32) -> Self

Create a new atom at position with zero velocity.

pub fn kinetic_energy(&self, mass: f64) -> f64

Kinetic energy of this atom: 0.5 * m * v².

Trait Implementations

impl Clone for PyMdAtom

fn clone(&self) -> PyMdAtom

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for PyMdAtom

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for PyMdAtom

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for PyMdAtom

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

where __S: Serializer,

Serialize this value into the given Serde serializer.