Struct PdbAtom 

pub struct PdbAtom {
    pub serial: u32,
    pub name: String,
    pub res_name: String,
    pub chain_id: char,
    pub res_seq: u32,
    pub x: f64,
    pub y: f64,
    pub z: f64,
    pub occupancy: f64,
    pub temp_factor: f64,
    pub element: String,
    pub is_hetatm: bool,
}

Represents a single atom record in PDB format.

Fields

serial: u32

Atom serial number.

name: String

Atom name (e.g., “CA”, “N”).

res_name: String

Residue name (e.g., “ALA”, “GLY”).

chain_id: char

Chain identifier (single character, e.g., ‘A’).

res_seq: u32

Residue sequence number.

x: f64

X coordinate in angstroms.

y: f64

Y coordinate in angstroms.

z: f64

Z coordinate in angstroms.

occupancy: f64

Occupancy factor.

temp_factor: f64

Temperature (B) factor.

element: String

Element symbol.

is_hetatm: bool

Whether this is a HETATM record (vs ATOM).

Implementations

impl PdbAtom

pub fn new( serial: u32, name: String, res_name: String, chain_id: char, res_seq: u32, x: f64, y: f64, z: f64, occupancy: f64, temp_factor: f64, element: String, ) -> Self

Create a PdbAtom from all required fields.

pub fn position(&self) -> Vec3

Return position as a Vec3.

pub fn distance_to(&self, other: &PdbAtom) -> f64

Compute distance to another atom.

Trait Implementations

impl Clone for PdbAtom

fn clone(&self) -> PdbAtom

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for PdbAtom

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

Formats the value using the given formatter.