Struct gchemol_geometry::Superposition

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pub struct Superposition {
    pub rmsd: f64,
    pub translation: Vector3f,
    pub rotation_matrix: Matrix3f,
}

Expand description

The result of alignment defining how to superimpose.

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§rmsd: f64

superpostion rmsd

§translation: Vector3f

translation vector

§rotation_matrix: Matrix3f

rotation matrix

Implementations§

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impl Superposition

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pub fn apply(&self, conf: &[[f64; 3]]) -> Vec<[f64; 3]> ⓘ

Apply superposition to other structure conf.

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pub fn apply_translation(&self, conf: &[[f64; 3]]) -> Vec<[f64; 3]> ⓘ

Apply translation to other structure conf.

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pub fn apply_rotation(&self, conf: &[[f64; 3]]) -> Vec<[f64; 3]> ⓘ

Apply rotation to other structure conf.

Trait Implementations§

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impl Clone for Superposition

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fn clone(&self) -> Superposition

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 Superposition

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

Formats the value using the given formatter. Read more

Auto Trait Implementations§

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impl UnwindSafe for Superposition

Blanket Implementations§

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impl<T> Any for Twhere
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 Twhere
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 Twhere
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 Twhere
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.

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impl<T> Pointable for T

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const ALIGN: usize = mem::align_of::<T>()

The alignment of pointer.

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type Init = T

The type for initializers.

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

Initializes a with the given initializer. Read more

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

Dereferences the given pointer. Read more

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

Mutably dereferences the given pointer. Read more

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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

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type Output = T

Should always be Self

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

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

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

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fn is_in_subset(&self) -> bool

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

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fn to_subset_unchecked(&self) -> SS

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

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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 Twhere
T: Clone,

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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)

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

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

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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 Twhere
U: TryFrom<T>,

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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.

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

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Struct gchemol_geometry::Superposition

Fields§

Implementations§

impl Superposition

pub fn apply(&self, conf: &[[f64; 3]]) -> Vec<[f64; 3]> ⓘ

pub fn apply_translation(&self, conf: &[[f64; 3]]) -> Vec<[f64; 3]> ⓘ

pub fn apply_rotation(&self, conf: &[[f64; 3]]) -> Vec<[f64; 3]> ⓘ

Trait Implementations§

impl Clone for Superposition

fn clone(&self) -> Superposition

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

impl Debug for Superposition

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

Auto Trait Implementations§

impl RefUnwindSafe for Superposition

impl Send for Superposition

impl Sync for Superposition

impl Unpin for Superposition

impl UnwindSafe for Superposition

Blanket Implementations§

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

fn type_id(&self) -> TypeId

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

fn borrow(&self) -> &T

impl<T> BorrowMut<T> for Twhere 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 Twhere U: From<T>,

fn into(self) -> U

impl<T> Pointable for T

const ALIGN: usize = mem::align_of::<T>()

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 SPwhere 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 Twhere T: Clone,

type Owned = T

fn to_owned(&self) -> T

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

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

type Error = Infallible

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

impl<T, U> TryInto<U> for Twhere 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 Twhere V: MultiLane<T>,

fn vzip(self) -> V

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

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

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

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

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

impl<T> ToOwned for Twhere
T: Clone,

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

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

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