Struct gosh_model::Computed

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pub struct Computed { /* private fields */ }

Expand description

The computed model properties by external application

Implementations

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impl Computed

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pub fn parse_all(output: &str) -> Result<Vec<Computed>>

Parse mulitple entries of Computed from string slice

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pub fn is_empty(&self) -> bool

Return true if there is no useful properties

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impl Computed

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pub fn set_energy(&mut self, e: f64)

Set item energy.

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pub fn set_forces(&mut self, f: Vec<[f64 ; 3]>)

Set item forces.

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pub fn set_dipole(&mut self, d: [f64 ; 3])

Set item dipole.

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pub fn set_molecule(&mut self, m: Molecule)

Set item Molecule.

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pub fn set_force_constants(&mut self, fc: Vec<[f64 ; 3]>)

Set item force constants.

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pub fn get_energy(&self) -> Option<f64>

Get energy component.

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pub fn get_dipole(&self) -> Option<[f64 ; 3]>

Get dipole moment component.

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pub fn get_forces(&self) -> Option<&Vec<[f64 ; 3]>>

Get forces component.

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pub fn get_molecule(&self) -> Option<&Molecule>

Get molecule structure.

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pub fn get_force_constants(&self) -> Option<&Vec<[f64 ; 3]>>

Get force constants component.

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pub fn set_structure<A, C>(&mut self, atoms: A, cell: Option<C>, scaled: bool) where
 A: IntoIterator,
 A::Item: Into<Atom>,
 C: Into<[[f64 ; 3]; 3]>,

Set molecule structure.

Parameters

atoms: a list of symbol and position pairs
cell: three Lattice vectors array
scaled: indicates if input atom positions in scaled coordinates

Trait Implementations

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impl Clone for Computed

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fn clone(&self) -> Computed

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 Computed

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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 Computed

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fn default() -> Computed

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

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impl<'de> Deserialize<'de> for Computed

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fn deserialize<D>(deserializer: D) -> Result<Self, D::Error> where
__D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer. Read more

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impl Display for Computed

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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 FromStr for Computed

type Err = Error

The associated error which can be returned from parsing.

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fn from_str(s: &str) -> Result<Self>

Parses a string s to return a value of this type. Read more

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impl Serialize for Computed

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fn serialize<S>(&self, serializer: S) -> Result<S::Ok, S::Error> where
S: Serializer,

Serialize this value into the given Serde serializer. Read more

Auto Trait Implementations

impl RefUnwindSafe for Computed

impl Send for Computed

impl Sync for Computed

impl Unpin for Computed

impl UnwindSafe for Computed

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> ToString for T where
T: Display + ?Sized,

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default fn to_string(&self) -> String

Converts the given value to a String. 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.

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

fn vzip(self) -> V

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Struct gosh_model::Computed

Implementations

impl Computed

pub fn parse_all(output: &str) -> Result<Vec<Computed>>

pub fn is_empty(&self) -> bool

impl Computed

pub fn set_energy(&mut self, e: f64)

pub fn set_forces(&mut self, f: Vec<[f64; 3]>)

pub fn set_dipole(&mut self, d: [f64; 3])

pub fn set_molecule(&mut self, m: Molecule)

pub fn set_force_constants(&mut self, fc: Vec<[f64; 3]>)

pub fn get_energy(&self) -> Option<f64>

pub fn get_dipole(&self) -> Option<[f64; 3]>

pub fn get_forces(&self) -> Option<&Vec<[f64; 3]>>

pub fn get_molecule(&self) -> Option<&Molecule>

pub fn get_force_constants(&self) -> Option<&Vec<[f64; 3]>>

pub fn set_structure<A, C>(&mut self, atoms: A, cell: Option<C>, scaled: bool) where A: IntoIterator, A::Item: Into<Atom>, C: Into<[[f64; 3]; 3]>,

Trait Implementations

impl Clone for Computed

fn clone(&self) -> Computed

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

impl Debug for Computed

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

impl Default for Computed

fn default() -> Computed

impl<'de> Deserialize<'de> for Computed

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error> where __D: Deserializer<'de>,

impl Display for Computed

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

impl FromStr for Computed

type Err = Error

fn from_str(s: &str) -> Result<Self>

impl Serialize for Computed

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error> where __S: Serializer,

Auto Trait Implementations

impl RefUnwindSafe for Computed

impl Send for Computed

impl Sync for Computed

impl Unpin for Computed

impl UnwindSafe for Computed

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> ToString for T where T: Display + ?Sized,

default fn to_string(&self) -> String

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> DeserializeOwned for T where T: for<'de> Deserialize<'de>,

pub fn set_forces(&mut self, f: Vec<[f64 ; 3]>)

pub fn set_dipole(&mut self, d: [f64 ; 3])

pub fn set_force_constants(&mut self, fc: Vec<[f64 ; 3]>)

pub fn get_dipole(&self) -> Option<[f64 ; 3]>

pub fn get_forces(&self) -> Option<&Vec<[f64 ; 3]>>

pub fn get_force_constants(&self) -> Option<&Vec<[f64 ; 3]>>

pub fn set_structure<A, C>(&mut self, atoms: A, cell: Option<C>, scaled: bool) where
A: IntoIterator,
A::Item: Into<Atom>,
C: Into<[[f64 ; 3]; 3]>,

fn deserialize<D>(deserializer: D) -> Result<Self, D::Error> where
__D: Deserializer<'de>,

fn serialize<S>(&self, serializer: S) -> Result<S::Ok, S::Error> where
S: Serializer,

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> ToString for T where
T: Display + ?Sized,

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>,

impl<T> DeserializeOwned for T where
T: for<'de> Deserialize<'de>,