Struct Atom 

pub struct Atom {
    pub serial: u32,
    pub name: String,
    pub alt_loc: Option<char>,
    pub coords: Point3D,
    pub occupancy: f64,
    pub temp_factor: f64,
    pub element: Option<String>,
    pub charge: Option<i8>,
    pub is_hetatm: bool,
}

A single atom in a macromolecular structure.

Fields

serial: u32

Atom serial number.

name: String

Atom name (e.g. “CA”, “N”, “CB”).

alt_loc: Option<char>

Alternate location indicator.

coords: Point3D

3D coordinates in Angstroms.

occupancy: f64

Occupancy factor.

temp_factor: f64

Temperature factor (B-factor).

element: Option<String>

Element symbol.

charge: Option<i8>

Formal charge.

is_hetatm: bool

Whether this is a HETATM record.

Implementations

impl Atom

pub fn is_backbone(&self) -> bool

Whether this atom is a backbone atom (N, CA, C, O).

pub fn is_alpha_carbon(&self) -> bool

Whether this is an alpha carbon.

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.