Struct castep_model_core::atom::Atom
source · pub struct Atom<T: ModelInfo> { /* private fields */ }
Expand description
Struct that defines an atom.
Implementations§
source§impl<T> Atom<T>where
T: ModelInfo,
impl<T> Atom<T>where T: ModelInfo,
sourcepub fn new(
element_symbol: String,
atomic_number: u8,
xyz: Point3<f64>,
atom_id: u32
) -> Self
pub fn new( element_symbol: String, atomic_number: u8, xyz: Point3<f64>, atom_id: u32 ) -> Self
Creates a new Atom
.
sourcepub fn element_symbol(&self) -> &str
pub fn element_symbol(&self) -> &str
Returns a reference to the element symbol of this Atom<Format>
.
sourcepub fn set_element_symbol(&mut self, element_symbol: String)
pub fn set_element_symbol(&mut self, element_symbol: String)
Sets the element symbol of this Atom<Format>
.
sourcepub fn element_id(&self) -> u8
pub fn element_id(&self) -> u8
Returns the element id of this Atom<Format>
.
sourcepub fn set_element_id(&mut self, atomic_number: u8)
pub fn set_element_id(&mut self, atomic_number: u8)
Sets the element id of this Atom<Format>
.
sourcepub fn xyz(&self) -> &Point3<f64>
pub fn xyz(&self) -> &Point3<f64>
Returns a reference to the xyz of this Atom<Format>
.
sourcepub fn set_xyz(&mut self, xyz: Point3<f64>)
pub fn set_xyz(&mut self, xyz: Point3<f64>)
Sets the xyz of this Atom<Format>
.
sourcepub fn atom_id(&self) -> u32
pub fn atom_id(&self) -> u32
Returns the atom id of this Atom<Format>
.
sourcepub fn set_atom_id(&mut self, atom_id: u32)
pub fn set_atom_id(&mut self, atom_id: u32)
Sets the atom id 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§
source§impl<T> Ord for Atom<T>where
T: ModelInfo,
impl<T> Ord for Atom<T>where T: ModelInfo,
source§impl<T> PartialEq<Atom<T>> for Atom<T>where
T: ModelInfo,
impl<T> PartialEq<Atom<T>> for Atom<T>where T: ModelInfo,
source§impl<T> PartialOrd<Atom<T>> for Atom<T>where
T: ModelInfo,
impl<T> PartialOrd<Atom<T>> for Atom<T>where T: ModelInfo,
1.0.0 · source§fn le(&self, other: &Rhs) -> bool
fn le(&self, other: &Rhs) -> bool
This method tests less than or equal to (for
self
and other
) and is used by the <=
operator. Read moresource§impl<T> Transformation for Atom<T>where
T: ModelInfo,
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,
Auto Trait Implementations§
impl<T> RefUnwindSafe for Atom<T>where T: RefUnwindSafe,
impl<T> Send for Atom<T>where T: Send,
impl<T> Sync for Atom<T>where T: Sync,
impl<T> Unpin for Atom<T>where T: Unpin,
impl<T> UnwindSafe for Atom<T>where T: UnwindSafe,
Blanket Implementations§
source§impl<T> BorrowMut<T> for Twhere
T: ?Sized,
impl<T> BorrowMut<T> for Twhere T: ?Sized,
source§fn borrow_mut(&mut self) -> &mut T
fn borrow_mut(&mut self) -> &mut T
Mutably borrows from an owned value. Read more
§impl<T> Pointable for T
impl<T> Pointable for T
§impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
impl<SS, SP> SupersetOf<SS> for SPwhere SS: SubsetOf<SP>,
§fn to_subset(&self) -> Option<SS>
fn to_subset(&self) -> Option<SS>
The inverse inclusion map: attempts to construct
self
from the equivalent element of its
superset. Read more§fn is_in_subset(&self) -> bool
fn is_in_subset(&self) -> bool
Checks if
self
is actually part of its subset T
(and can be converted to it).§fn to_subset_unchecked(&self) -> SS
fn to_subset_unchecked(&self) -> SS
Use with care! Same as
self.to_subset
but without any property checks. Always succeeds.§fn from_subset(element: &SS) -> SP
fn from_subset(element: &SS) -> SP
The inclusion map: converts
self
to the equivalent element of its superset.