Struct ferritin_core::AtomCollection

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pub struct AtomCollection { /* private fields */ }
Expand description

Atom Collection

The core data structure of ferritin-core.

it strives to be simple, high perfomance, and extensible using traits.

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impl AtomCollection

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pub fn new( size: usize, coords: Vec<[f32; 3]>, res_ids: Vec<i32>, res_names: Vec<String>, is_hetero: Vec<bool>, elements: Vec<Element>, atom_names: Vec<String>, chain_ids: Vec<String>, bonds: Option<Vec<Bond>>, ) -> Self

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pub fn calculate_displacement(&self)

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pub fn calculate_distance(&self, _atoms: AtomCollection)

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pub fn connect_via_residue_names(&mut self)

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pub fn connect_via_distance(&self) -> Vec<Bond>

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pub fn get_size(&self) -> usize

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pub fn get_atom_name(&self, idx: usize) -> &String

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pub fn get_bonds(&self) -> Option<&Vec<Bond>>

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pub fn get_chain_id(&self, idx: usize) -> &String

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pub fn get_coord(&self, idx: usize) -> &[f32; 3]

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pub fn get_coords(&self) -> &Vec<[f32; 3]>

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pub fn get_element(&self, idx: usize) -> &Element

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pub fn get_elements(&self) -> &Vec<Element>

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pub fn get_is_hetero(&self, idx: usize) -> bool

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pub fn get_resnames(&self) -> &Vec<String>

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pub fn get_res_id(&self, idx: usize) -> &i32

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pub fn get_resids(&self) -> &Vec<i32>

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pub fn get_res_name(&self, idx: usize) -> &String

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pub fn iter_coords_and_elements( &self, ) -> impl Iterator<Item = (&[f32; 3], &Element)>

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pub fn iter_residues_all(&self) -> ResidueIter<'_>

Iter_Residues Will Iterate Through the AtomCollection one Residue at a time.

This is the base for any onther residue filtration code.

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pub fn iter_residues_aminoacid(&self) -> impl Iterator<Item = ResidueAtoms<'_>>

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pub fn select(&self) -> AtomSelector<'_>

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pub fn select_by_chain(&self, chain_id: &str) -> Selection

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pub fn select_by_residue(&self, res_name: &str) -> Selection

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pub fn view(&self, selection: Selection) -> AtomView<'_>

Trait Implementations§

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impl From<&PDB> for AtomCollection

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fn from(pdb_data: &PDB) -> Self

Converts to this type from the input type.
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impl From<&PSEData> for AtomCollection

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fn from(pse_data: &PSEData) -> Self

Converts to this type from the input type.
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impl<'a> FromIterator<ResidueAtoms<'a>> for AtomCollection

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fn from_iter<T: IntoIterator<Item = ResidueAtoms<'a>>>(iter: T) -> Self

Creates a value from an iterator. Read more

Auto Trait Implementations§

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impl<T> Any for T
where T: 'static + ?Sized,

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fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more
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impl<T> Borrow<T> for T
where T: ?Sized,

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fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more
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impl<T> BorrowMut<T> for T
where T: ?Sized,

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fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more
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impl<T> From<T> for T

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fn from(t: T) -> T

Returns the argument unchanged.

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impl<T, U> Into<U> for T
where U: From<T>,

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fn into(self) -> U

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

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impl<T> IntoEither for T

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fn into_either(self, into_left: bool) -> Either<Self, Self>

Converts self into a Left variant of Either<Self, Self> if into_left is true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more
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fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
where F: FnOnce(&Self) -> bool,

Converts self into a Left variant of Either<Self, Self> if into_left(&self) returns true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more
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impl<T> Pointable for T

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const ALIGN: usize = _

The alignment of pointer.
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type Init = T

The type for initializers.
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unsafe fn init(init: <T as Pointable>::Init) -> usize

Initializes a with the given initializer. Read more
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unsafe fn deref<'a>(ptr: usize) -> &'a T

Dereferences the given pointer. Read more
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unsafe fn deref_mut<'a>(ptr: usize) -> &'a mut T

Mutably dereferences the given pointer. Read more
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unsafe fn drop(ptr: usize)

Drops the object pointed to by the given pointer. Read more
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impl<T, U> TryFrom<U> for T
where U: Into<T>,

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type Error = Infallible

The type returned in the event of a conversion error.
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fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>

Performs the conversion.
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impl<T, U> TryInto<U> for T
where U: TryFrom<T>,

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type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.
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fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

Performs the conversion.
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impl<T> ErasedDestructor for T
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impl<T> MaybeSendSync for T