Struct CrystalStructure 

pub struct CrystalStructure {
    pub lattice: [[f64; 3]; 3],
    pub atoms: Vec<CrystalAtom>,
    pub space_group: u16,
}

A periodic crystal structure described by its lattice and atom list.

Fields

lattice: [[f64; 3]; 3]

Lattice vectors as row matrix: lattice[i] is the i-th basis vector in Å.

atoms: Vec<CrystalAtom>

List of atoms in the asymmetric unit (or full unit cell).

space_group: u16

International Tables space group number (1–230).

Implementations

impl CrystalStructure

pub fn new_cubic(a: f64) -> Self

Create a simple cubic structure with given lattice parameter.

pub fn to_cartesian(&self) -> Vec<[f64; 3]>

Convert all atom fractional coordinates to Cartesian coordinates (Å).

pub fn volume(&self) -> f64

Volume of the unit cell in ų (scalar triple product of basis vectors).

pub fn density(&self, molar_mass: f64) -> f64

Crystal density in g/cm³.

molar_mass is the molar mass of one formula unit in g/mol. The number of formula units Z is taken as the atom count.

pub fn reciprocal_lattice(&self) -> [[f64; 3]; 3]

Compute the reciprocal lattice vectors (2π convention).

Returns [[b1x,b1y,b1z\],[b2x,b2y,b2z],[b3x,b3y,b3z]] in Å⁻¹.

pub fn d_spacing(&self, h: i32, k: i32, l: i32) -> f64

Interplanar d-spacing for Miller indices (h,k,l) in Å.

Uses the general triclinic formula via the reciprocal lattice.

pub fn structure_factor(&self, h: i32, k: i32, l: i32) -> (f64, f64)

Compute the kinematic structure factor F(h,k,l) = (Re, Im).

Uses atomic scattering factors approximated by atomic number (simplified).

Trait Implementations

impl Clone for CrystalStructure

fn clone(&self) -> CrystalStructure

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for CrystalStructure

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

Formats the value using the given formatter.