Struct Atom 

pub struct Atom {
    pub element: Element,
    pub position: [f64; 3],
}

A single atom with element type and 3D position.

Represents the minimal information needed to define an atom in a molecular system: its chemical element and Cartesian coordinates in Ångströms.

Examples

use dreid_forge::{Atom, Element};

// Create a carbon atom at the origin
let carbon = Atom::new(Element::C, [0.0, 0.0, 0.0]);

assert_eq!(carbon.element, Element::C);
assert_eq!(carbon.position, [0.0, 0.0, 0.0]);

Fields

element: Element

Chemical element of this atom.

position: [f64; 3]

Cartesian coordinates [x, y, z] in Ångströms.

Implementations

impl Atom

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

Creates a new atom with the specified element and position.

Arguments

• element — Chemical element of the atom
• position — Cartesian coordinates [x, y, z] in Ångströms

Returns

A new Atom instance with the given properties.

Trait Implementations

impl Clone for Atom

fn clone(&self) -> Atom

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Atom

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

Formats the value using the given formatter.

impl PartialEq for Atom

fn eq(&self, other: &Atom) -> 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 StructuralPartialEq for Atom