[−]Struct lumol::LennardJones

pub struct LennardJones {
    pub sigma: f64,
    pub epsilon: f64,
}

Lennard-Jones potential.

$$ V(r) = 4 * \epsilon * \left[ \left(\frac \sigma r \right)^{12} - \left(\frac \sigma r \right)^6 \right] $$

where $\sigma$ is the Lennard-Jones distance constant, and $\epsilon$ the energetic constant.

Examples

let potential = LennardJones { sigma: 2.0, epsilon: 10.0 };
assert_eq!(potential.energy(2.0), 0.0);
assert_eq!(potential.energy(3.0), -3.203365942785746);

assert_eq!(potential.force(2.0), 120.0);

Fields

sigma: f64

Distance constant of the Lennard-Jones potential

epsilon: f64

Energy constant of the Lennard-Jones potential

Trait Implementations

`impl Clone for LennardJones`

`pub fn clone(&self) -> LennardJones`

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

`impl Copy for LennardJones`

`impl FromToml for LennardJones`

`pub fn from_toml(table: &Map<String, Value>) -> Result<LennardJones, Error>`

`impl PairPotential for LennardJones`

`pub fn tail_energy(&self, cutoff: f64) -> f64`

`pub fn tail_virial(&self, cutoff: f64) -> f64`

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

`impl Potential for LennardJones`

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

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

Auto Trait Implementations

`impl RefUnwindSafe for LennardJones`

`impl Send for LennardJones`

`impl Sync for LennardJones`

`impl Unpin for LennardJones`

`impl UnwindSafe for LennardJones`

Blanket Implementations

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

`pub fn type_id(&self) -> TypeId`[src]

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

`pub fn borrow(&self) -> &T`[src]

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

`pub fn borrow_mut(&mut self) -> &mut T`[src]

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

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

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

`pub fn into(self) -> U`[src]

`impl<T> Pointable for T`

`pub const ALIGN: usize`

`type Init = T`

The type for initializers.

`pub unsafe fn init(init: <T as Pointable>::Init) -> usize`

`pub unsafe fn deref<'a>(ptr: usize) -> &'a T`

`pub unsafe fn deref_mut<'a>(ptr: usize) -> &'a mut T`

`pub unsafe fn drop(ptr: usize)`

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

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

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

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

`type Owned = T`

The resulting type after obtaining ownership.

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

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

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

`type Error = Infallible`

The type returned in the event of a conversion error.

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

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

`type Error = >::Error`

The type returned in the event of a conversion error.

`pub fn try_into(self) -> Result<U, >::Error>`[src]

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

`pub fn vzip(self) -> V`

[−]Struct lumol::LennardJones

Examples

Fields

Trait Implementations

impl Clone for LennardJones

pub fn clone(&self) -> LennardJones

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

impl Copy for LennardJones

impl FromToml for LennardJones

pub fn from_toml(table: &Map<String, Value>) -> Result<LennardJones, Error>

impl PairPotential for LennardJones

pub fn tail_energy(&self, cutoff: f64) -> f64

pub fn tail_virial(&self, cutoff: f64) -> f64

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

impl Potential for LennardJones

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

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

Auto Trait Implementations

impl RefUnwindSafe for LennardJones

impl Send for LennardJones

impl Sync for LennardJones

impl Unpin for LennardJones

impl UnwindSafe for LennardJones

Blanket Implementations

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

pub fn type_id(&self) -> TypeId[src]

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

pub fn borrow(&self) -> &T[src]

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

pub fn borrow_mut(&mut self) -> &mut T[src]

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

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

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

pub fn into(self) -> U[src]

impl<T> Pointable for T

pub const ALIGN: usize

type Init = T

pub unsafe fn init(init: <T as Pointable>::Init) -> usize

pub unsafe fn deref<'a>(ptr: usize) -> &'a T

pub unsafe fn deref_mut<'a>(ptr: usize) -> &'a mut T

pub unsafe fn drop(ptr: usize)

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

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

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

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

type Owned = T

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

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

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

type Error = Infallible

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

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

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

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

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

pub fn vzip(self) -> V

`impl Clone for LennardJones`

`pub fn clone(&self) -> LennardJones`

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

`impl Copy for LennardJones`

`impl FromToml for LennardJones`

`pub fn from_toml(table: &Map<String, Value>) -> Result<LennardJones, Error>`

`impl PairPotential for LennardJones`

`pub fn tail_energy(&self, cutoff: f64) -> f64`

`pub fn tail_virial(&self, cutoff: f64) -> f64`

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

`impl Potential for LennardJones`

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

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

`impl RefUnwindSafe for LennardJones`

`impl Send for LennardJones`

`impl Sync for LennardJones`

`impl Unpin for LennardJones`

`impl UnwindSafe for LennardJones`

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

`pub fn type_id(&self) -> TypeId`[src]

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

`pub fn borrow(&self) -> &T`[src]

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

`pub fn borrow_mut(&mut self) -> &mut T`[src]

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

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

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

`pub fn into(self) -> U`[src]

`impl<T> Pointable for T`

`pub const ALIGN: usize`

`type Init = T`

`pub unsafe fn init(init: <T as Pointable>::Init) -> usize`

`pub unsafe fn deref<'a>(ptr: usize) -> &'a T`

`pub unsafe fn deref_mut<'a>(ptr: usize) -> &'a mut T`

`pub unsafe fn drop(ptr: usize)`

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

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

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

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

`type Owned = T`

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

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

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

`type Error = Infallible`

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

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

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

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

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

`pub fn vzip(self) -> V`