[−][src]Struct gchemol_geometry::Alignment
Alignment of candidate structure onto the reference
Fields
algorithm: SuperpositionAlgo
Select algo
Methods
impl<'a> Alignment<'a>
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pub fn new(positions: &'a [[f64; 3]]) -> Self
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Construct from positions of the candidate to be aligned
pub fn rmsd(
&self,
reference: &[[f64; 3]],
weights: Option<&[f64]>
) -> Result<f64>
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&self,
reference: &[[f64; 3]],
weights: Option<&[f64]>
) -> Result<f64>
Calculate Root-mean-square deviation of self with the reference coordinates
Parameters
- reference: reference coordinates
- weights : weight of each point
pub fn superpose(
&mut self,
reference: &[[f64; 3]],
weights: Option<&[f64]>
) -> Result<Superposition>
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&mut self,
reference: &[[f64; 3]],
weights: Option<&[f64]>
) -> Result<Superposition>
Superpose candidate structure onto reference structure which will be held fixed Return superposition struct
Parameters
- reference: reference coordinates
- weights : weight of each point
Trait Implementations
Auto Trait Implementations
impl<'a> RefUnwindSafe for Alignment<'a>
impl<'a> Send for Alignment<'a>
impl<'a> Sync for Alignment<'a>
impl<'a> Unpin for Alignment<'a>
impl<'a> UnwindSafe for Alignment<'a>
Blanket Implementations
impl<T> Any for T where
T: 'static + ?Sized,
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T: 'static + ?Sized,
impl<T> Borrow<T> for T where
T: ?Sized,
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T: ?Sized,
impl<T> BorrowMut<T> for T where
T: ?Sized,
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T: ?Sized,
fn borrow_mut(&mut self) -> &mut T
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impl<T> From<T> for T
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impl<T, U> Into<U> for T where
U: From<T>,
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U: From<T>,
impl<T> Same<T> for T
type Output = T
Should always be Self
impl<SS, SP> SupersetOf<SS> for SP where
SS: SubsetOf<SP>,
SS: SubsetOf<SP>,
fn to_subset(&self) -> Option<SS>
fn is_in_subset(&self) -> bool
unsafe fn to_subset_unchecked(&self) -> SS
fn from_subset(element: &SS) -> SP
impl<T> ToOwned for T where
T: Clone,
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T: Clone,
type Owned = T
The resulting type after obtaining ownership.
fn to_owned(&self) -> T
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fn clone_into(&self, target: &mut T)
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impl<T, U> TryFrom<U> for T where
U: Into<T>,
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U: Into<T>,
type Error = Infallible
The type returned in the event of a conversion error.
fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>
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impl<T, U> TryInto<U> for T where
U: TryFrom<T>,
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U: TryFrom<T>,
type Error = <U as TryFrom<T>>::Error
The type returned in the event of a conversion error.
fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>
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impl<V, T> VZip<V> for T where
V: MultiLane<T>,
V: MultiLane<T>,