Struct ConnectRecord

pub struct ConnectRecord {
    pub serial: u32,
    pub connected: [Option<u32>; 4],
}

Represents a CONECT record specifying connectivity between atoms.

CONECT records specify the bonds between atoms that are not implied by the chemical structure. These are particularly important for hetero-compounds, metal coordination, and disulfide bonds.

Fields

• serial: Serial number of the first atom in the connectivity
• connected: Array of up to 4 connected atom serial numbers

Example

use knuckles_parse::records::connect::ConnectRecord;

let line = "CONECT  413  412  414                                                           ";
let connect = ConnectRecord::from(line);

assert_eq!(connect.serial, 413);
assert_eq!(connect.connected[0], Some(412));
assert_eq!(connect.connected[1], Some(414));

Fields

serial: u32

Serial number of the atom for which connectivity is being specified

connected: [Option<u32>; 4]

Array of up to 4 connected atom serial numbers

Implementations

impl ConnectRecord

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

Create a new ConnectRecord by parsing a CONECT line.

Parses the atom serial number and up to 4 connected atoms from the fixed-width fields in the CONECT record.

Arguments

• str - A CONECT line from a PDB file

Returns

A new ConnectRecord with parsed connectivity information.

Trait Implementations

impl Clone for ConnectRecord

fn clone(&self) -> ConnectRecord

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ConnectRecord

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

Formats the value using the given formatter.

impl From<&str> for ConnectRecord

fn from(str: &str) -> Self

Converts to this type from the input type.