[]Struct lumol::sys::MoleculeRef

pub struct MoleculeRef<'a> { /* fields omitted */ }

An analog to [&Molecule] using particles stored elsewhere (in a system or an Molecule).

MoleculeRef implement Deref to a [Bonding] struct, to give read access to all the bonds.

Methods

impl<'a> MoleculeRef<'a>

Create a new MoleculeRef associating the given bonding and particles.

Panics

If the bonding and the particles do not containe the same number of particles.

Get access to the particles in this molecule

Copies self into a new Molecule

impl<'a> MoleculeRef<'a>

Return the center-of-mass of a molecule

Warning

This function does not check for the particles' positions' nearest images. To use this function properly, make sure that all particles of the molecule are adjacent.

Get a hash of this molecule. This is a hash of the particles names (in order), and the set of bonds in the molecule. This means that two molecules will have the same type if and only if they contains the same atoms and the same bonds, in the same order.

Methods from Deref<Target = Bonding>

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

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<'a> Deref for MoleculeRef<'a>

The resulting type after dereferencing.

Dereferences the value.

impl<'a> Debug for MoleculeRef<'a>

Formats the value using the given formatter. Read more

Auto Trait Implementations

impl<'a> Send for MoleculeRef<'a>

impl<'a> Sync for MoleculeRef<'a>

Blanket Implementations

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