Struct CifStructure 

pub struct CifStructure {
    pub structure_id: String,
    pub name: String,
    pub cell: UnitCell,
    pub space_group: SpaceGroup,
    pub sites: Vec<CifAtomSite>,
    pub source: CifStructureSource,
    pub cell_standard_uncertainties: [Option<f64>; 6],
    pub diagnostics: Vec<CifDiagnostic>,
    pub metadata: BTreeMap<String, String>,
}

Parser-independent native crystallographic structure.

This record contains only imported structural facts and provenance. It does not choose radiation, scattering, reflection range, peak profile, corrections, sample physics, or refinable parameters.

Fields

structure_id: String

Stable ID derived from the selected block name.

name: String

Human-readable chemical/phase name.

cell: UnitCell

Validated direct unit cell.

space_group: SpaceGroup

Exact validated conventional symmetry operations.

sites: Vec<CifAtomSite>

Independent atom sites in source order.

source: CifStructureSource

Source provenance.

cell_standard_uncertainties: [Option<f64>; 6]

Optional standard uncertainties for a,b,c,alpha,beta,gamma, in the same ångström/degree units as Self::cell.

diagnostics: Vec<CifDiagnostic>

Import diagnostics also returned at the top level.

metadata: BTreeMap<String, String>

Small textual metadata extracted from CIF.

Known keys include symmetry_source, supplied symmetry identifiers, chemical_formula_sum, chemical_formula_structural, formula_units_per_cell, formula_mass_g_mol, and radiation_wavelength when those values exist.

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.

impl PartialEq for CifStructure

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

Equality operator ==.

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

Inequality operator !=.

impl StructuralPartialEq for CifStructure