Struct gosh_model::LennardJones

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

Fields

epsilon: f64

Energy constant of the Lennard-Jones potential

sigma: f64

Distance constant of the Lennard-Jones potential

derivative_order: usize

Implementations

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impl LennardJones

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pub fn evaluate(&self, positions: &[[f64 ; 3]], forces: &mut [[f64 ; 3]]) -> f64

Evaluate energy and forces

Trait Implementations

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impl ChemicalModel for LennardJones

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fn compute(&mut self, mol: &Molecule) -> Result<Computed>

Define how to compute molecular properties, such as energy, forces, or structure … Read more

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fn compute_bunch(&mut self, _mols: &[Molecule]) -> Result<Vec<Computed>>

Define how to compute the properties of a bunch of molecules, mainly for reduce IO costs of small molecule calculations. Read more

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impl Clone for LennardJones

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fn clone(&self) -> LennardJones

Returns a copy of the value. Read more

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fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more

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impl Debug for LennardJones

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more

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impl Default for LennardJones

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fn default() -> Self

Returns the “default value” for a type. Read more

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impl Copy for LennardJones

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

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

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fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

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impl<T> Borrow<T> for T where
T: ?Sized,

const: unstable · source

fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

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impl<T> BorrowMut<T> for T where
T: ?Sized,

const: unstable · source

fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more

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impl<T> From<T> for T

const: unstable · source

fn from(t: T) -> T

Returns the argument unchanged.

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impl<T, U> Into for T where
U: From<T>,

const: unstable · source

fn into(self) -> U

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

impl<T> Pointable for T

const ALIGN: usize

The alignment of pointer.

type Init = T

The type for initializers.

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

Initializes a with the given initializer. Read more

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

Dereferences the given pointer. Read more

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

Mutably dereferences the given pointer. Read more

unsafe fn drop(ptr: usize)

Drops the object pointed to by the given pointer. Read more

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impl<T> Same<T> for T

type Output = T

Should always be Self

impl<SS, SP> SupersetOf<SS> for SP where
SS: SubsetOf<SP>,

fn to_subset(&self) -> Option<SS>

The inverse inclusion map: attempts to construct self from the equivalent element of its superset. Read more

fn is_in_subset(&self) -> bool

Checks if self is actually part of its subset T (and can be converted to it).

fn to_subset_unchecked(&self) -> SS

Use with care! Same as self.to_subset but without any property checks. Always succeeds.

fn from_subset(element: &SS) -> SP

The inclusion map: converts self to the equivalent element of its superset.

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impl<T> ToOwned for T where
T: Clone,

type Owned = T

The resulting type after obtaining ownership.

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fn to_owned(&self) -> T

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

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fn clone_into(&self, target: &mut T)

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

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

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impl<T, U> TryFrom for T where
U: Into<T>,

type Error = Infallible

The type returned in the event of a conversion error.

const: unstable · source

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

Performs the conversion.

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impl<T, U> TryInto for T where
U: TryFrom<T>,

type Error = >::Error

The type returned in the event of a conversion error.

const: unstable · source

fn try_into(self) -> Result<U, >::Error>

Performs the conversion.

Struct gosh_model::LennardJones

Fields

Implementations

impl LennardJones

pub fn evaluate(&self, positions: &[[f64; 3]], forces: &mut [[f64; 3]]) -> f64

Trait Implementations

impl ChemicalModel for LennardJones

fn compute(&mut self, mol: &Molecule) -> Result<Computed>

fn compute_bunch(&mut self, _mols: &[Molecule]) -> Result<Vec<Computed>>

impl Clone for LennardJones

fn clone(&self) -> LennardJones

fn clone_from(&mut self, source: &Self)

impl Debug for LennardJones

fn fmt(&self, f: &mut Formatter<'_>) -> Result

impl Default for LennardJones

fn default() -> Self

impl Copy for LennardJones

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,

fn type_id(&self) -> TypeId

impl<T> Borrow<T> for T where T: ?Sized,

fn borrow(&self) -> &T

impl<T> BorrowMut<T> for T where T: ?Sized,

fn borrow_mut(&mut self) -> &mut T

impl<T> From<T> for T

fn from(t: T) -> T

impl<T, U> Into<U> for T where U: From<T>,

fn into(self) -> U

impl<T> Pointable for T

const ALIGN: usize

type Init = T

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

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

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

unsafe fn drop(ptr: usize)

impl<T> Same<T> for T

type Output = T

impl<SS, SP> SupersetOf<SS> for SP where SS: SubsetOf<SP>,

fn to_subset(&self) -> Option<SS>

fn is_in_subset(&self) -> bool

fn to_subset_unchecked(&self) -> SS

fn from_subset(element: &SS) -> SP

impl<T> ToOwned for T where T: Clone,

type Owned = T

fn to_owned(&self) -> T

fn clone_into(&self, target: &mut T)

impl<T, U> TryFrom<U> for T where U: Into<T>,

type Error = Infallible

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

impl<T, U> TryInto<U> for T where U: TryFrom<T>,

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

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

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

fn vzip(self) -> V

pub fn evaluate(&self, positions: &[[f64 ; 3]], forces: &mut [[f64 ; 3]]) -> f64

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

impl<T> Borrow<T> for T where
T: ?Sized,

impl<T> BorrowMut<T> for T where
T: ?Sized,

impl<T, U> Into<U> for T where
U: From<T>,

impl<SS, SP> SupersetOf<SS> for SP where
SS: SubsetOf<SP>,

impl<T> ToOwned for T where
T: Clone,

impl<T, U> TryFrom<U> for T where
U: Into<T>,

impl<T, U> TryInto<U> for T where
U: TryFrom<T>,

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