Struct castep_model_core::atom::Atom

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

Struct that defines an atom.

Implementations

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

pub fn new(
    element_symbol: String,
    element_id: u32,
    xyz: Point3<f64>,
    atom_id: u32,
    model_type: T
) -> Self

Creates a new Atom.

pub fn element_symbol(&self) -> &str

Returns a reference to the element symbol of this Atom<Format>.

pub fn set_element_symbol(&mut self, element_symbol: String)

Sets the element symbol of this Atom<Format>.

pub fn element_id(&self) -> u32

Returns the element id of this Atom<Format>.

pub fn set_element_id(&mut self, element_id: u32)

Sets the element id of this Atom<Format>.

pub fn xyz(&self) -> &Point3<f64>

Returns a reference to the xyz of this Atom<Format>.

pub fn set_xyz(&mut self, xyz: Point3<f64>)

Sets the xyz of this Atom<Format>.

pub fn atom_id(&self) -> u32

Returns the atom id of this Atom<Format>.

pub fn set_atom_id(&mut self, atom_id: u32)

Sets the atom id of this Atom<Format>.

pub fn model_type(&self) -> &T

Returns a reference to the format of this Atom<Format>.

pub fn set_model_type(&mut self, model_type: T)

Sets the format of this Atom<Format>.

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

pub fn set_fractional_xyz(&mut self, fractional_xyz: Option<Point3<f64>>)

Trait Implementations

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

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

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

Formats the value using the given formatter.

impl Display for Atom<CellModel>

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

Formats the value using the given formatter.

impl Display for Atom<MsiModel>

Display trait for Atom<MsiModel>

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

Formats the value using the given formatter.

impl<T> Ord for Atom<T>where
    T: ModelInfo,

fn cmp(&self, other: &Self) -> Ordering

This method returns an Ordering between self and other.

fn max(self, other: Self) -> Selfwhere
    Self: Sized,

Compares and returns the maximum of two values.

fn min(self, other: Self) -> Selfwhere
    Self: Sized,

Compares and returns the minimum of two values.

fn clamp(self, min: Self, max: Self) -> Selfwhere
    Self: Sized + PartialOrd<Self>,

Restrict a value to a certain interval.

impl<T> PartialEq<Atom<T>> for Atom<T>where
    T: ModelInfo,

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

This method tests for self and other values to be equal, and is used by ==.

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

This method tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl<T> PartialOrd<Atom<T>> for Atom<T>where
    T: ModelInfo,

fn partial_cmp(&self, other: &Self) -> Option<Ordering>

This method returns an ordering between self and other values if one exists.

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

This method tests less than (for self and other) and is used by the < operator.

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

This method tests less than or equal to (for self and other) and is used by the <= operator.

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

This method tests greater than (for self and other) and is used by the > operator.

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

This method tests greater than or equal to (for self and other) and is used by the >= operator.

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

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

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

impl<T> Eq for Atom<T>where
    T: ModelInfo,