Struct Inversion 

pub struct Inversion {
    pub atom_ids: (usize, usize, usize, usize),
}

Inversion entry emitted in the final topology.

Fields

atom_ids: (usize, usize, usize, usize)

The IDs of the four atoms (center, axis, plane1, plane2) where center is the inversion center, axis is the unique neighbor defining the axis, with plane1 and plane2 sorted.

Implementations

impl Inversion

pub fn new(center: usize, axis: usize, plane1: usize, plane2: usize) -> Self

Creates a new inversion with plane atoms sorted to a canonical order.

Trait Implementations

impl Clone for Inversion

fn clone(&self) -> Inversion

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Inversion

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

Formats the value using the given formatter.

impl Hash for Inversion

fn hash<__H: Hasher>(&self, state: &mut __H)

Feeds this value into the given Hasher.

fn hash_slice<H>(data: &[Self], state: &mut H)

where H: Hasher, Self: Sized,

Feeds a slice of this type into the given Hasher.

impl PartialEq for Inversion

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

Tests for self and other values to be equal, and is used by ==.

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

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

impl Eq for Inversion

impl StructuralPartialEq for Inversion