[]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.

Methods

impl Bonding

Create a new Bonding containing only the atom i

Get the number of atoms in the molecule

Get the first atom of this molecule

Get the index of the first atom after this molecule

Does this molecule contains the particle i

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

Translate all indexes in this molecule by delta.

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

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

Get the internal list of bonds

Get the internal list of angles

Get the internal list of dihedrals

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

Important traits for Range<A>

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

Trait Implementations

impl Debug for Bonding

Formats the value using the given formatter. Read more

impl Clone for Bonding

Returns a copy of the value. Read more

Performs copy-assignment from source. Read more

Auto Trait Implementations

impl Send for Bonding

impl Sync for Bonding

Blanket Implementations

impl<T> ToOwned for T where
    T: Clone
[src]

Creates owned data from borrowed data, usually by cloning. Read more

🔬 This is a nightly-only experimental API. (toowned_clone_into)

recently added

Uses borrowed data to replace owned data, usually by cloning. Read more

impl<T> From for T
[src]

Performs the conversion.

impl<T, U> Into for T where
    U: From<T>, 
[src]

Performs the conversion.

impl<T, U> TryFrom for T where
    T: From<U>, 
[src]

🔬 This is a nightly-only experimental API. (try_from)

The type returned in the event of a conversion error.

🔬 This is a nightly-only experimental API. (try_from)

Performs the conversion.

impl<T> Borrow for T where
    T: ?Sized
[src]

Important traits for &'a mut R

Immutably borrows from an owned value. Read more

impl<T, U> TryInto for T where
    U: TryFrom<T>, 
[src]

🔬 This is a nightly-only experimental API. (try_from)

The type returned in the event of a conversion error.

🔬 This is a nightly-only experimental API. (try_from)

Performs the conversion.

impl<T> BorrowMut for T where
    T: ?Sized
[src]

Important traits for &'a mut R

Mutably borrows from an owned value. Read more

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

🔬 This is a nightly-only experimental API. (get_type_id)

this method will likely be replaced by an associated static

Gets the TypeId of self. Read more