[−]Struct lumol::energy::Buckingham

pub struct Buckingham {
pub a: f64,
pub c: f64,
pub rho: f64,
}

Buckingham potential.

$$V(x) = A \exp \left(\frac{\sigma - r}{\rho} \right) - \frac{C}{r^6}$$

where $A$ and $C$ are energetic constants, and $\rho$ and $\sigma$ are length parameters.

Examples

let potential = Buckingham { a: 2.0, c: 1.0, rho: 5.3 };
assert_eq!(potential.energy(2.2), 1.3117360696239022);
assert_eq!(potential.force(2.2), 0.2251072178835946);

Fields

Exponential term energetic constant

1/r^6 term energetic constant

Width of the exponential term length constant

Trait Implementations

impl PairPotential for Buckingham

fn tail_energy(&self, rc: f64) -> f64

Compute the tail correction to the energy for the given cutoff. Read more

fn tail_virial(&self, rc: f64) -> f64

Compute the tail correction to the virial for the given cutoff. Read more

fn virial(&self, r: &Vector3D) -> Matrix3

Compute the virial contribution corresponding to the distance r between the particles. Read more

impl Potential for Buckingham

fn energy(&self, r: f64) -> f64

Get the energy corresponding to the variable x

fn force(&self, r: f64) -> f64

Get the force norm corresponding to the variable x

impl Clone for Buckingham

fn clone(&self) -> Buckingham

Returns a copy of the value. Read more

fn clone_from(&mut self, source: &Self)1.0.0[src]

Performs copy-assignment from source. Read more

impl FromToml for Buckingham

fn from_toml(table: &BTreeMap<String, Value>) -> Result<Buckingham, Error>

Do the conversion from table to Self.

Blanket Implementations

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

fn to_owned(&self) -> T[src]

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

fn clone_into(&self, target: &mut T)[src]

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

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

impl<T> From for T[src]

fn from(t: T) -> T[src]

Performs the conversion.

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

fn into(self) -> U[src]

Performs the conversion.

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

type Error = !

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

The type returned in the event of a conversion error.

fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>[src]

🔬 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 RImportant traits for &'a mut R impl<'a, R> Read for &'a mut R where    R: Read + ?Sized, impl<'a, W> Write for &'a mut W where    W: Write + ?Sized, impl<'a, I> Iterator for &'a mut I where    I: Iterator + ?Sized,  type Item = <I as Iterator>::Item;fn borrow(&self) -> &T[src]

Immutably borrows from an owned value. Read more

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

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

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

The type returned in the event of a conversion error.

fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>[src]

🔬 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 RImportant traits for &'a mut R impl<'a, R> Read for &'a mut R where    R: Read + ?Sized, impl<'a, W> Write for &'a mut W where    W: Write + ?Sized, impl<'a, I> Iterator for &'a mut I where    I: Iterator + ?Sized,  type Item = <I as Iterator>::Item;fn borrow_mut(&mut self) -> &mut T[src]

Mutably borrows from an owned value. Read more

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

fn get_type_id(&self) -> TypeId[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

impl<P> Potential for P where    P: 'static + Computation + Clone,

fn energy(&self, r: f64) -> f64

Get the energy corresponding to the variable x

fn force(&self, r: f64) -> f64

Get the force norm corresponding to the variable x