Struct SmallCifAtom 

pub struct SmallCifAtom {
    pub label: Box<str>,
    pub type_symbol: Box<str>,
    pub fractional: Option<[f64; 3]>,
    pub cartesian: Option<[f64; 3]>,
    pub occupancy: Option<f64>,
    pub u_iso: Option<f64>,
    pub charge: Option<Box<str>>,
}

One crystallographic atom site from core CIF.

Fields

label: Box<str>

Unique atom-site label.

type_symbol: Box<str>

Chemical type symbol as deposited.

fractional: Option<[f64; 3]>

Fractional coordinates, when recorded.

cartesian: Option<[f64; 3]>

Cartesian coordinates in ångströms, when recorded.

occupancy: Option<f64>

Site occupancy.

u_iso: Option<f64>

Isotropic displacement parameter U.

charge: Option<Box<str>>

Formal oxidation/charge text when present.

Trait Implementations

impl Clone for SmallCifAtom

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for SmallCifAtom

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

Formats the value using the given formatter.

impl PartialEq for SmallCifAtom

fn eq(&self, other: &Self) -> bool

Equality operator ==.

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=.

impl StructuralPartialEq for SmallCifAtom