Struct castep_model_core::atom::AtomCollection

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

Struct of Atom as data-driven design.

Implementations

impl<T: ModelInfo> AtomCollection<T>

pub fn update_symbol_at(
    &mut self,
    index: usize,
    new_symbol: &str
) -> Result<(), InvalidIndex>

Update the element_symbol at the given index.

Errors

This function will return an error if the index is out of bounds.

pub fn update_elm_id_at(
    &mut self,
    index: usize,
    new_elm_id: u8
) -> Result<(), InvalidIndex>

Update the element_id at the given index.

Errors

This function will return an error if the index is out of bounds.

pub fn update_xyz_at(
    &mut self,
    index: usize,
    new_xyz: Point3<f64>
) -> Result<(), InvalidIndex>

Update the xyz at the given index.

Errors

This function will return an error if the index is out of bounds.

pub fn update_frac_xyz_at(
    &mut self,
    index: usize,
    new_frac: Option<Point3<f64>>
) -> Result<(), InvalidIndex>

Update the fractional_xyz at the given index.

Errors

This function will return an error if the index is out of bounds.

pub fn update_atom_id_at(
    &mut self,
    index: usize,
    new_atom_id: u32
) -> Result<(), InvalidIndex>

Update the atom_id at the given index.

Errors

This function will return an error if the index is out of bounds.

pub fn update_atom_at(
    &mut self,
    index: usize,
    new_atom: Atom<T>
) -> Result<(), InvalidIndex>

Update the whole atom at the given index.

Errors

This function will return an error if the index is out of bounds.

pub fn element_symbols(&self) -> &[String]

pub fn atomic_nums(&self) -> &[u8]

pub fn xyz_coords(&self) -> &[Point3<f64>]

pub fn xyz_coords_mut(&mut self) -> &mut [Point3<f64>]

pub fn fractional_xyz(&self) -> &[Option<Point3<f64>>]

pub fn fractional_xyz_mut(&mut self) -> &mut [Option<Point3<f64>>]

pub fn atom_ids(&self) -> &[u32]

pub fn size(&self) -> usize

Trait Implementations

impl<T: ModelInfo> Add<AtomCollection<T>> for AtomCollection<T>

type Output = AtomCollection<T>

The resulting type after applying the + operator.

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

Performs the + operation.

impl<T: ModelInfo> AsRef<AtomCollection<T>> for &AtomCollection<T>

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

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

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

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

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

Formats the value using the given formatter.

impl<T: Default + ModelInfo> Default for AtomCollection<T>

fn default() -> AtomCollection<T>

Returns the “default value” for a type.

impl Display for AtomCollection<CellModel>

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

Formats the value using the given formatter.

impl Display for AtomCollection<MsiModel>

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

Formats the value using the given formatter.

impl<'a, T: ModelInfo> From<&'a AtomCollection<T>> for Vec<AtomView<'a, T>>

fn from(src: &'a AtomCollection<T>) -> Self

Converts to this type from the input type.

impl From<AtomCollection<MsiModel>> for AtomCollection<CellModel>

fn from(src: AtomCollection<MsiModel>) -> Self

Converts to this type from the input type.

impl<T: ModelInfo> From<AtomCollection<T>> for Vec<Atom<T>>

fn from(src: AtomCollection<T>) -> Self

Converts to this type from the input type.

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

fn from(src: T) -> Self

Converts to this type from the input type.

impl<T: ModelInfo> From<Vec<Atom<T>, Global>> for AtomCollection<T>

fn from(src: Vec<Atom<T>>) -> Self

Converts to this type from the input type.

impl<T> Transformation for AtomCollection<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 AtomCollection<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>