Struct CrystalStructure 

pub struct CrystalStructure {
    pub cell: UnitCell,
    pub atoms: Vec<CrystalAtom>,
    pub labels: Vec<String>,
}

An assembled periodic crystal structure.

Fields

cell: UnitCell

Unit cell definition.

atoms: Vec<CrystalAtom>

All atoms in the asymmetric unit (fractional coordinates).

labels: Vec<String>

Labels for tracking which SBU each atom came from.

Implementations

impl CrystalStructure

pub fn num_atoms(&self) -> usize

Number of atoms in the structure.

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

Get all Cartesian coordinates (Å).

pub fn elements(&self) -> Vec<u8>

Get all atomic numbers.

pub fn make_supercell( &self, na: usize, nb: usize, nc: usize, ) -> CrystalStructure

Generate a supercell by replicating the structure.

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.

impl<'de> Deserialize<'de> for CrystalStructure

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for CrystalStructure

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.