class Chem::Spatial::KDTree

• Chem::Spatial::KDTree
• Reference
• Object

Defined in:

chem/spatial/kdtree.cr

Constant Summary

DIMENSIONS = 3

Constructors

• .new(structure : Structure, periodic : Bool, **options)
• .new(structure : Structure, **options) : self
• .new(atoms : AtomCollection, lattice : Lattice | Nil = nil, **options)

Instance Method Summary

• #each_neighbor(of coords : Vector, *, within radius : Float64, &block : Atom, Float64 -> ) : Nil
• #each_neighbor(of atom : Atom, *, within radius : Float64, &block : Atom, Float64 -> ) : Nil
• #nearest(to coords : Vector) : Atom
• #nearest(to atom : Atom) : Atom
• #nearest_with_distance(atom : Atom | Vector) : Tuple(Atom, Float64)
• #neighbors(of coords : Vector, *, count : Int) : Array(Atom)
• #neighbors(of atom : Atom, *, count : Int) : Array(Atom)
• #neighbors(of coords : Vector, *, within radius : Number) : Array(Atom)
• #neighbors(of atom : Atom, *, within radius : Number) : Array(Atom)
• #neighbors_with_distance(vec : Vector, *, n : Int) : Array(Tuple(Atom, Float64))
• #neighbors_with_distance(atom : Atom, *, n : Int) : Array(Tuple(Atom, Float64))

Constructor Detail

Instance Method Detail