Struct CrystalRecord

pub struct CrystalRecord {
    pub a: f32,
    pub b: f32,
    pub c: f32,
    pub alpha: f32,
    pub beta: f32,
    pub gamma: f32,
    pub space_group: String,
    pub z: u32,
}

Represents a CRYST1 record containing crystallographic unit cell parameters.

This record specifies the unit cell parameters and space group for the crystal structure. It is essential for understanding the crystallographic context of the atomic coordinates.

Fields

• a, b, c: Unit cell dimensions in Ångströms
• alpha, beta, gamma: Unit cell angles in degrees
• space_group: Space group symbol
• z: Number of polymeric chains in the unit cell

Example

use knuckles_parse::records::crystal::CrystalRecord;

let line = "CRYST1   52.000   58.600   61.900  90.00  90.00  90.00 P 21 21 21    8";
let crystal = CrystalRecord::from(line);

assert_eq!(crystal.a, 52.0);
assert_eq!(crystal.space_group, "P 21 21 21");

Fields

a: f32

Unit cell dimension a in Ångströms

b: f32

Unit cell dimension b in Ångströms

c: f32

Unit cell dimension c in Ångströms

alpha: f32

Unit cell angle alpha in degrees

beta: f32

Unit cell angle beta in degrees

gamma: f32

Unit cell angle gamma in degrees

space_group: String

Space group symbol

z: u32

Number of polymeric chains in the unit cell

Implementations

impl CrystalRecord

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

Create a new CrystalRecord by parsing a CRYST1 line.

Parses the unit cell parameters and space group information from the fixed-width fields in the CRYST1 record.

Arguments

• str - A CRYST1 line from a PDB file

Returns

A new CrystalRecord with parsed crystallographic parameters.

Trait Implementations

impl Clone for CrystalRecord

fn clone(&self) -> CrystalRecord

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for CrystalRecord

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

Formats the value using the given formatter.

impl From<&str> for CrystalRecord

fn from(str: &str) -> Self

Converts to this type from the input type.