[]Struct lumol::sys::EnergyEvaluator

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

An helper struct to evaluate energy components of a system.

Methods

impl<'a> EnergyEvaluator<'a>

Create a new EnergyEvaluator acting on the given system.

impl<'a> EnergyEvaluator<'a>

Compute the energy associated with the pair of particles i, j at distance r

Compute the energy of all the pairs in the system

Compute the energy due to long range corrections for the pairs

Compute the energy associated with the bonded particles i, j at distance r

Compute the energy of all the bonds in the system

Compute the energy associated with the angle i, j, k at angle theta

Compute the energy of all the angles in the system

Compute the energy associated with the dihedral angle i, j, k, m at angle phi

Compute the energy of all the dihedral angles in the system

Compute the energy of the electrostatic interactions

Compute the energy of the global potentials

Auto Trait Implementations

impl<'a> Send for EnergyEvaluator<'a>

impl<'a> Sync for EnergyEvaluator<'a>

Blanket Implementations

impl<T> From for T
[src]

Performs the conversion.

impl<T, U> Into for T where
    U: From<T>, 
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Performs the conversion.

impl<T, U> TryFrom for T where
    T: From<U>, 
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🔬 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