[]Struct lumol::sys::Bonding

pub struct Bonding { /* fields omitted */ }

The basic building block for a topology. A Bonding contains data about the connectivity (bonds, angles, dihedrals) between particles in a single molecule.


impl Bonding

pub fn new(i: usize) -> Bonding

Create a new Bonding containing only the atom i

pub fn size(&self) -> usize

Get the number of atoms in the molecule

pub fn start(&self) -> usize

Get the first atom of this molecule

pub fn end(&self) -> usize

Get the index of the first atom after this molecule

pub fn contains(&self, i: usize) -> bool

Does this molecule contains the particle i

pub fn merge_with(&mut self, other: Bonding)

Merge this molecule with other. The first particle in other should be the particle just after the last one in self.

pub fn translate_by(&mut self, delta: isize)

Translate all indexes in this molecule by delta.

pub fn add_bond(&mut self, i: usize, j: usize)

Add a bond between the particles at indexes i and j. These particles are assumed to be in the molecule

pub fn remove_particle(&mut self, i: usize)

Removes particle at index i and any associated bonds, angle or dihedral. This function also update the indexes for the bonds/angles/dihedral by remove 1 to all the values > i

pub fn bonds(&self) -> &HashSet<Bond, RandomState>

Get the internal list of bonds

pub fn angles(&self) -> &HashSet<Angle, RandomState>

Get the internal list of angles

pub fn dihedrals(&self) -> &HashSet<Dihedral, RandomState>

Get the internal list of dihedrals

pub fn bond_distances(&self, i: usize, j: usize) -> BondDistances

Get the all the possible bond paths the particles i and j in this molecule

pub fn indexes(&self) -> Range<usize>

Get the indexes of the particles in this molecule. All atoms in the returned range are inside this molecule.

Trait Implementations

impl Clone for Bonding

impl Debug for Bonding

Auto Trait Implementations

impl RefUnwindSafe for Bonding

impl Send for Bonding

impl Sync for Bonding

impl Unpin for Bonding

impl UnwindSafe for Bonding

Blanket Implementations

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

impl<T> Borrow<T> for T where
    T: ?Sized

impl<T> BorrowMut<T> for T where
    T: ?Sized

impl<T> From<T> for T[src]

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

impl<T> Pointable for T

type Init = T

The type for initializers.

impl<T> ToOwned for T where
    T: Clone

type Owned = T

The resulting type after obtaining ownership.

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

type Error = Infallible

The type returned in the event of a conversion error.

impl<T, U> TryInto<U> for T where
    U: TryFrom<T>, 

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

The type returned in the event of a conversion error.

impl<V, T> VZip<V> for T where
    V: MultiLane<T>,