Struct gosh_model::BlackBoxModel

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pub struct BlackBoxModel { /* private fields */ }

Implementations

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impl BlackBoxModel

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pub fn render_input(&self, mol: &Molecule) -> Result<String>

Render input using template

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pub fn render_input_bunch(&self, mols: &[Molecule]) -> Result<String>

Render input using template in bunch mode.

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impl BlackBoxModel

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pub fn from_dir<P: AsRef<Path>>(dir: P) -> Result<Self>

Construct BlackBoxModel model under directory context.

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pub fn keep_scratch_files(self)

keep scratch files for user inspection of failure.

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pub fn number_of_evaluations(&self) -> usize

Return the number of potentail evaluations

Trait Implementations

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impl ChemicalModel for BlackBoxModel

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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

Auto Trait Implementations

impl RefUnwindSafe for BlackBoxModel

impl Send for BlackBoxModel

impl Sync for BlackBoxModel

impl Unpin for BlackBoxModel

impl UnwindSafe for BlackBoxModel

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, 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::BlackBoxModel

Implementations

impl BlackBoxModel

pub fn render_input(&self, mol: &Molecule) -> Result<String>

pub fn render_input_bunch(&self, mols: &[Molecule]) -> Result<String>

impl BlackBoxModel

pub fn from_dir<P: AsRef<Path>>(dir: P) -> Result<Self>

pub fn keep_scratch_files(self)

pub fn number_of_evaluations(&self) -> usize

Trait Implementations

impl ChemicalModel for BlackBoxModel

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

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

Auto Trait Implementations

impl RefUnwindSafe for BlackBoxModel

impl Send for BlackBoxModel

impl Sync for BlackBoxModel

impl Unpin for BlackBoxModel

impl UnwindSafe for BlackBoxModel

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, 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

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, 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>,