Struct Atom 

pub struct Atom { /* private fields */ }

A dynamic property bag representing an atom (or bead).

All data — including coordinates ("x", "y", "z"), element symbol, mass, charge, etc. — is stored as key-value pairs.

Implementations

impl Atom

pub fn new() -> Atom

Create an empty atom.

pub fn xyz(symbol: &str, x: f64, y: f64, z: f64) -> Atom

Convenience: create an atom with symbol + xyz.

pub fn set(&mut self, key: &str, val: impl Into<PropValue>)

Insert or update a property.

pub fn get(&self, key: &str) -> Option<&PropValue>

Get a reference to a property value.

pub fn get_mut(&mut self, key: &str) -> Option<&mut PropValue>

Get a mutable reference to a property value.

pub fn get_f64(&self, key: &str) -> Option<f64>

Try to read a property as f64.

pub fn get_str(&self, key: &str) -> Option<&str>

Try to read a property as &str.

pub fn get_int(&self, key: &str) -> Option<i32>

Try to read a property as I.

pub fn contains_key(&self, key: &str) -> bool

Check whether a key exists.

pub fn remove(&mut self, key: &str) -> Option<PropValue>

Remove a property, returning its value if present.

pub fn keys(&self) -> impl Iterator<Item = &str>

Iterate over all property keys.

pub fn len(&self) -> usize

Number of properties.

pub fn is_empty(&self) -> bool

Whether there are no 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<(), Error>

Formats the value using the given formatter.

impl Default for Atom

fn default() -> Atom

Returns the “default value” for a type.

impl Index<&str> for Atom

type Output = PropValue

The returned type after indexing.

fn index(&self, key: &str) -> &<Atom as Index<&str>>::Output

Performs the indexing (container[index]) operation.

impl IndexMut<&str> for Atom

fn index_mut(&mut self, key: &str) -> &mut <Atom as Index<&str>>::Output

Performs the mutable indexing (container[index]) operation.

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