Struct gosh_optim::Optimizer

source · [−]

pub struct Optimizer { /* private fields */ }

Expand description

A generic interface for geometry optimization of Molecule.

Implementations

source

impl Optimizer

source

pub fn new(fmax: f64, nmax: usize) -> Self

New optimizer with max force (fmax) and max step (nmax) in iterations.

source

pub fn checkpoint(self, ckpt: CheckpointDb) -> Self

Set checkpoint for resuming optimization later

source

impl Optimizer

source

pub fn optimize_geometry<M: ChemicalModel>(
 &self,
 mol: &mut Molecule,
 model: &mut M
) -> Result<Optimized>

Optimize geometry of mol in potential provided by model.

Parameters

mol: target molecule
model: chemical model for evaluation energy and forces of mol at new positions.

Return

Returns the computed ModelProperties on success in final geometry.

Trait Implementations

source

impl Default for Optimizer

source

fn default() -> Self

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

Auto Trait Implementations

impl RefUnwindSafe for Optimizer

impl Send for Optimizer

impl Sync for Optimizer

impl Unpin for Optimizer

impl UnwindSafe for Optimizer

Blanket Implementations

source

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

source

fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

source

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

const: unstable · source

fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

source

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

source

impl<T> From<T> for T

const: unstable · source

fn from(t: T) -> T

Returns the argument unchanged.

source

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> 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

source

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.

source

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.

source

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::Optimizer

Implementations

impl Optimizer

pub fn new(fmax: f64, nmax: usize) -> Self

pub fn checkpoint(self, ckpt: CheckpointDb) -> Self

impl Optimizer

pub fn optimize_geometry<M: ChemicalModel>( &self, mol: &mut Molecule, model: &mut M) -> Result<Optimized>

Trait Implementations

impl Default for Optimizer

fn default() -> Self

Auto Trait Implementations

impl RefUnwindSafe for Optimizer

impl Send for Optimizer

impl Sync for Optimizer

impl Unpin for Optimizer

impl UnwindSafe for Optimizer

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 optimize_geometry<M: ChemicalModel>(
&self,
mol: &mut Molecule,
model: &mut M
) -> Result<Optimized>

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>,