Struct AtomRecord

pub struct AtomRecord {

    pub serial: u32,
    pub name: String,
    pub alt_loc: Option<char>,
    pub res_name: String,
    pub chain_id: Option<char>,
    pub res_seq: i16,
    pub i_code: Option<char>,
    pub x: f32,
    pub y: f32,
    pub z: f32,
    pub occupancy: f32,
    pub temp_factor: f32,
    pub element: Option<String>,
    pub charge: Option<String>,
    pub entry: Option<String>,
}

Represents an ATOM or HETATM record from a PDB file.

This structure contains all the information for an atom coordinate record, including position, occupancy, temperature factors, and identification data.

PDB Format

ATOM records contain atomic coordinate data for standard amino acid and nucleic acid residues. HETATM records contain atomic coordinate data for non-standard residues, water molecules, and other hetero-compounds.

Fields

• serial: Atom serial number (1-99999, or hexadecimal for >99999)
• name: Atom name (e.g., “CA”, “N”, “O”)
• alt_loc: Alternative location indicator
• res_name: Residue name (e.g., “ALA”, “GLY”, “HOH”)
• chain_id: Chain identifier
• res_seq: Residue sequence number
• i_code: Insertion code for residues
• x, y, z: Atomic coordinates in Ångströms
• occupancy: Occupancy value (0.0-1.0)
• temp_factor: Temperature factor (B-factor)
• element: Element symbol
• charge: Formal charge
• entry: PDB entry identifier

Example

use knuckles_parse::records::atom::AtomRecord;

let line = "ATOM      1  N   ALA A   1      20.154  16.967  27.462  1.00 11.18           N";
let atom = AtomRecord::from(line);

assert_eq!(atom.serial, 1);
assert_eq!(atom.name, "N");
assert_eq!(atom.res_name, "ALA");
assert_eq!(atom.x, 20.154);

Fields

serial: u32

Atom serial number (1-99999, or hexadecimal for larger values)

name: String

Atom name (e.g., “CA”, “N”, “O”)

alt_loc: Option<char>

Alternative location indicator

res_name: String

Residue name (e.g., “ALA”, “GLY”, “HOH”)

chain_id: Option<char>

Chain identifier

res_seq: i16

Residue sequence number

i_code: Option<char>

Insertion code for residues

x: f32

X coordinate in Ångströms

y: f32

Y coordinate in Ångströms

z: f32

Z coordinate in Ångströms

occupancy: f32

Occupancy value (0.0-1.0)

temp_factor: f32

Temperature factor (B-factor)

element: Option<String>

Element symbol

charge: Option<String>

Formal charge

entry: Option<String>

PDB entry identifier

Implementations

impl AtomRecord

pub fn new(str: &str) -> AtomRecord

Create a new AtomRecord by parsing a PDB ATOM or HETATM line.

This method parses fixed-width fields according to the PDB format specification. It handles both decimal and hexadecimal serial numbers (for atoms > 99999).

Arguments

• str - A single ATOM or HETATM line from a PDB file

Returns

A new AtomRecord with all fields parsed from the input line.

Panics

Panics if required numeric fields cannot be parsed (coordinates, occupancy, etc.)

Example

use knuckles_parse::records::atom::AtomRecord;

let line = "ATOM      1  N   ALA A   1      20.154  16.967  27.462  1.00 11.18           N";
let atom = AtomRecord::new(line);
assert_eq!(atom.name, "N");

Trait Implementations

impl Clone for AtomRecord

fn clone(&self) -> AtomRecord

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for AtomRecord

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

Formats the value using the given formatter.

impl From<&str> for AtomRecord

fn from(str: &str) -> Self

Converts to this type from the input type.

impl PartialEq for AtomRecord

fn eq(&self, other: &AtomRecord) -> 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 AtomRecord