Struct castep_model_core::lattice::LatticeModel

pub struct LatticeModel<T: ModelInfo> { /* private fields */ }

Implementations

impl<T> LatticeModel<T>where T: ModelInfo,

pub fn new( lattice_vectors: Option<LatticeVectors<T>>, atoms: AtomCollection<T>, settings: Settings<T> ) -> Self

pub fn lattice_vectors(&self) -> Option<&LatticeVectors<T>>

Returns the lattice vectors of this LatticeModel<T>.

pub fn atoms(&self) -> &AtomCollection<T>

pub fn atoms_mut(&mut self) -> &mut AtomCollection<T>

pub fn lattice_vectors_mut(&mut self) -> &mut Option<LatticeVectors<T>>

pub fn settings(&self) -> &Settings<T>

impl LatticeModel<CellModel>

Methods only for LatticeModel<CellFormat>

pub fn build_kptaux(&self) -> KptAux

Build KptAux struct

pub fn build_trjaux(&self) -> TrjAux

Build TrjAux struct

Trait Implementations

impl<T> Add<LatticeModel<T>> for LatticeModel<T>where T: ModelInfo,

Implementation of Add for merging LatticeModel<T> Both self and rhs will be consumed.

type Output = LatticeModel<T>

The resulting type after applying the + operator.

fn add(self, rhs: Self) -> Self::Output

Performs the + operation.

impl<T: ModelInfo> AsMut<LatticeModel<T>> for LatticeModel<T>

fn as_mut(&mut self) -> &mut LatticeModel<T>

Converts this type into a mutable reference of the (usually inferred) input type.

impl<T: ModelInfo> AsRef<LatticeModel<T>> for LatticeModel<T>

fn as_ref(&self) -> &LatticeModel<T>

Converts this type into a shared reference of the (usually inferred) input type.

impl<T: Clone + ModelInfo> Clone for LatticeModel<T>

fn clone(&self) -> LatticeModel<T>

Returns a copy of the value.

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

Performs copy-assignment from source.

impl<T: Debug + ModelInfo> Debug for LatticeModel<T>

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

Formats the value using the given formatter.

impl<T> From<T> for LatticeModel<CellModel>where T: AsRef<LatticeModel<MsiModel>> + AsMut<LatticeModel<MsiModel>>,

Transition from LatticeModel<MsiFormat> to LatticeModel<CellFormat>

fn from(msi_model: T) -> Self

Converts to this type from the input type.

impl<T> From<T> for LatticeModel<MsiModel>where T: AsRef<LatticeModel<CellModel>>,

fn from(cell_model: T) -> Self

Converts to this type from the input type.

impl FromStr for LatticeModel<MsiModel>

type Err = Err<&'static str>

The associated error which can be returned from parsing.

fn from_str(s: &str) -> Result<Self, Self::Err>

Parses a string s to return a value of this type.

impl<T> Transformation for LatticeModel<T>where T: ModelInfo,

fn rotate(&mut self, rotate_quatd: &UnitQuaternion<f64>)

fn translate(&mut self, translate_matrix: &Translation<f64, 3>)

impl<T> VisitCollection<T> for LatticeModel<T>where T: ModelInfo,

fn get_xyz_by_id(&self, atom_id: u32) -> Option<&Point3<f64>>

fn get_multiple_xyz_by_id<'a, 'b>( &'a self, atom_ids: &'b [u32] ) -> Vec<Option<&'a Point3<f64>>>

fn view_atom_at_index( &self, index: usize ) -> Result<AtomView<'_, T>, InvalidIndex>

fn view_atom_by_id(&self, atom_id: u32) -> Result<AtomView<'_, T>, InvalidIndex>

fn get_vector_ab( &self, a_id: u32, b_id: u32 ) -> Result<Vector3<f64>, InvalidIndex>

fn element_set(&self) -> Vec<String>

fn spin_total(&self) -> u8

fn get_final_cutoff_energy(&self, potentials_loc: &str) -> Result<f64, Error>