Struct gchemol_geometry::Alignment
source · pub struct Alignment<'a> {
pub algorithm: SuperpositionAlgo,
/* private fields */
}
👎Deprecated: use Superpose instead
Expand description
Alignment of candidate structure onto the reference
Fields§
§algorithm: SuperpositionAlgo
👎Deprecated: use Superpose instead
Select algo
Implementations§
source§impl<'a> Alignment<'a>
impl<'a> Alignment<'a>
sourcepub fn new(positions: &'a [[f64; 3]]) -> Self
pub fn new(positions: &'a [[f64; 3]]) -> Self
Construct from positions of the candidate to be aligned
sourcepub fn rmsd(&self, reference: &[[f64; 3]], weights: Option<&[f64]>) -> Result<f64>
pub fn rmsd(&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
sourcepub fn superpose(
&mut self,
reference: &[[f64; 3]],
weights: Option<&[f64]>
) -> Result<Superposition>
pub fn superpose(
&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> Pointable for T
impl<T> Pointable for T
§impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
§fn to_subset(&self) -> Option<SS>
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
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
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
fn from_subset(element: &SS) -> SP
The inclusion map: converts
self
to the equivalent element of its superset.