Struct gosh_optim::Dynamics

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pub struct Dynamics<'a, U> { /* private fields */ }

Expand description

A potential walker for dynamic simulation

Implementations

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impl<'a, U> Dynamics<'a, U>

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pub fn new(x: &[f64 ], f: impl EvaluatePotential + 'a) -> Self

Construct a Dynamics

Parameters

x: initial position
f: a closure for evaluation of energy and force at current position. in closure f:
- the first paramater is the position
- the second is the force to be updated
- the return value is the energy

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pub fn get_extra(&mut self) -> Result<&U>

Return extra data returned in evaluate method of EvaluatePotential trait.

The potential will be evaluated when necessary.

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pub fn get_energy(&mut self) -> Result<f64>

Return energy at current position if ok.

The function will be evaluated when necessary.

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pub fn get_force(&mut self) -> Result<&[f64 ]>

Return a reference to current force.

The potential will be evaluated when necessary.

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pub fn position(&self) -> &[f64 ]

Return a reference to current position.

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pub fn ncalls(&self) -> usize

The number of function calls

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pub fn recount(&mut self)

Reset counter for potential evaluations to zero.

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impl<'a, U> Dynamics<'a, U>

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pub fn set_epsilon(&mut self, eps: f64)

Set epsilon for determining if structure has any substantial changes. If so, the potential will be re-evaluated automatically.

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pub fn epsilon(&self) -> f64

The threshold for updating current position.

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pub fn step_toward(&mut self, displacement: &[f64 ])

Update position x with a prescribed displacement.

x += displacement

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pub fn set_position(&mut self, position: &[f64 ])

Set current position directly.

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impl<'a> Dynamics<'a, ()>

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pub fn from_chemical_model(
model: &'a mut impl ChemicalModel,
mol: Molecule
) -> Dynamics<'_, ()>

Create Dynamics for molecule simulation using chemical model model.

Auto Trait Implementations

impl<'a, U> !RefUnwindSafe for Dynamics<'a, U>

impl<'a, U> !Send for Dynamics<'a, U>

impl<'a, U> !Sync for Dynamics<'a, U>

impl<'a, U> Unpin for Dynamics<'a, U> where
U: Unpin,

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> IntoSql for T

fn into_sql<T>(self) -> Self::Expression where
Self: AsExpression<T>,

Convert self to an expression for Diesel’s query builder. Read more

fn as_sql<'a, T>(&'a self) -> <&'a Self as AsExpression<T>>::Expression where
&'a Self: AsExpression<T>,

Convert &self to an expression for Diesel’s query builder. Read more

impl<T> Pointable for T

const ALIGN: usize = mem::align_of::()

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, 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_optim::Dynamics

Implementations

impl<'a, U> Dynamics<'a, U>

pub fn new(x: &[f64], f: impl EvaluatePotential<U> + 'a) -> Self

Parameters

pub fn get_extra(&mut self) -> Result<&U>

pub fn get_energy(&mut self) -> Result<f64>

pub fn get_force(&mut self) -> Result<&[f64]>

pub fn position(&self) -> &[f64]

pub fn ncalls(&self) -> usize

pub fn recount(&mut self)

impl<'a, U> Dynamics<'a, U>

pub fn set_epsilon(&mut self, eps: f64)

pub fn epsilon(&self) -> f64

pub fn step_toward(&mut self, displacement: &[f64])

pub fn set_position(&mut self, position: &[f64])

impl<'a> Dynamics<'a, ()>

pub fn from_chemical_model( model: &'a mut impl ChemicalModel, mol: Molecule) -> Dynamics<'_, ()>

Auto Trait Implementations

impl<'a, U> !RefUnwindSafe for Dynamics<'a, U>

impl<'a, U> !Send for Dynamics<'a, U>

impl<'a, U> !Sync for Dynamics<'a, U>

impl<'a, U> Unpin for Dynamics<'a, U> where U: Unpin,

impl<'a, U> !UnwindSafe for Dynamics<'a, U>

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> IntoSql for T

fn into_sql<T>(self) -> Self::Expression where Self: AsExpression<T>,

fn as_sql<'a, T>(&'a self) -> <&'a Self as AsExpression<T>>::Expression where &'a Self: AsExpression<T>,

impl<T> Pointable for T

const ALIGN: usize = mem::align_of::()

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, 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 new(x: &[f64 ], f: impl EvaluatePotential<U> + 'a) -> Self

pub fn get_force(&mut self) -> Result<&[f64 ]>

pub fn position(&self) -> &[f64 ]

pub fn step_toward(&mut self, displacement: &[f64 ])

pub fn set_position(&mut self, position: &[f64 ])

pub fn from_chemical_model(
model: &'a mut impl ChemicalModel,
mol: Molecule
) -> Dynamics<'_, ()>

impl<'a, U> Unpin for Dynamics<'a, U> where
U: Unpin,

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>,

fn into_sql<T>(self) -> Self::Expression where
Self: AsExpression<T>,

fn as_sql<'a, T>(&'a self) -> <&'a Self as AsExpression<T>>::Expression where
&'a Self: AsExpression<T>,

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

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>,