Enum AtomSelection 

pub enum AtomSelection {
    Empty,
    All(u32),
    Range(Range<u32>),
    Ranges(SmallVec<[Range<u32>; 4]>),
    Sparse(Vec<u32>),
    Dense(BitVec),
}

A set of atoms, addressed by position in the structure’s flat atom order.

Examples

use molframe_core::AtomSelection;

let chain = AtomSelection::range(0..100);
let metals = AtomSelection::from_sorted(vec![5, 50, 500]);
assert_eq!(chain.intersect(&metals).len(), 2);

Variants

Empty

No atoms.

All(u32)

Every atom of a structure with this many.

Range(Range<u32>)

One contiguous run.

Ranges(SmallVec<[Range<u32>; 4]>)

Several contiguous runs, ascending and disjoint.

Sparse(Vec<u32>)

Scattered positions, ascending and unique.

Dense(BitVec)

A bit per position, for a set dense enough to make that cheaper.

Implementations

impl AtomSelection

pub fn intersect(&self, other: &Self) -> Self

The atoms in both selections.

pub fn union(&self, other: &Self) -> Self

The atoms in either selection.

pub fn difference(&self, other: &Self) -> Self

The atoms in this selection but not the other.

pub fn complement(&self, count: u32) -> Self

Every atom of a structure of count atoms that this selection excludes.

pub fn heap_bytes(&self) -> usize

The bytes this selection occupies beyond its own header.

impl AtomSelection

pub fn range(atoms: Range<u32>) -> Self

A selection covering one contiguous run.

pub fn from_sorted(positions: Vec<u32>) -> Self

Chooses the cheapest shape for ascending unique positions.

Panics

Panics if positions is not ascending and unique, or if its storage exceeds the platform’s addressable range. Collect arbitrary positions into AtomSelection to sort and deduplicate them first.

pub fn len(&self) -> u64

The number of atoms selected.

Panics

Panics if manually constructed storage violates normalized u32 ranges.

pub fn is_empty(&self) -> bool

Returns true when nothing is selected.

pub fn contains(&self, atom: u32) -> bool

Returns true when atom is selected.

pub fn position_bound(&self) -> u32

One past the largest position this selection could name.

Derived from the shape rather than the positions, so a whole-structure selection answers from its own count and a run from its end. A caller that has to prove every position is inside a structure compares this once instead of asking about each atom — which matters because the cheapest selections, All and Empty, are exactly the ones a per-atom walk would read as a full traversal of the structure.

The bound is exact: no position in the selection reaches it, and every shape reports the smallest bound that says so.

pub fn iter(&self) -> SelectionIter<'_>

The selected positions, ascending.

A concrete iterator rather than a boxed one: the boxed form cost a heap allocation per call and a virtual call per position, which prevented the consuming loop from inlining anything. Selection walks are the innermost loop of every spatial and analysis pass.

Trait Implementations

impl Clone for AtomSelection

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for AtomSelection

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

Formats the value using the given formatter.

impl Default for AtomSelection

fn default() -> Self

Returns the “default value” for a type.

impl Eq for AtomSelection

impl FromIterator<u32> for AtomSelection

fn from_iter<T: IntoIterator<Item = u32>>(iter: T) -> Self

Creates a value from an iterator.

impl<'a> IntoIterator for &'a AtomSelection

type Item = u32

The type of the elements being iterated over.

type IntoIter = SelectionIter<'a>

Which kind of iterator are we turning this into?

fn into_iter(self) -> Self::IntoIter

Creates an iterator from a value.

impl PartialEq for AtomSelection

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

Equality operator ==.

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

Inequality operator !=.

impl StructuralPartialEq for AtomSelection