Struct CifStructure 

pub struct CifStructure {
    pub data_block: String,
    pub cell: UnitCell,
    pub cell_params: CellParameters,
    pub space_group_hm: Option<String>,
    pub space_group_number: Option<u16>,
    pub atom_sites: Vec<CifAtomSite>,
}

A parsed CIF crystal structure.

Fields

data_block: String

Data block name (from data_ line).

cell: UnitCell

Unit cell.

cell_params: CellParameters

Cell parameters (a, b, c, α, β, γ).

space_group_hm: Option<String>

Space group Hermann-Mauguin symbol (if present).

space_group_number: Option<u16>

Space group ITC number (if present).

atom_sites: Vec<CifAtomSite>

Atom sites with labels, elements, and fractional coordinates.

Trait Implementations

impl Clone for CifStructure

fn clone(&self) -> CifStructure

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for CifStructure

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

Formats the value using the given formatter.