Struct gchemol_geometry::Alignment

pub struct Alignment<'a> {
    pub algorithm: SuperpositionAlgo,
    // some fields omitted
}

Alignment of candidate structure onto the reference

Fields

algorithm: SuperpositionAlgo

Select algo

Methods

impl<'a> Alignment<'a>

pub fn new(positions: &'a [[f64; 3]]) -> Self

Construct from positions of the candidate to be aligned

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

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

impl<'a> Clone for Alignment<'a>

fn clone(&self) -> Alignment<'a>

Returns a copy of the value.

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

Performs copy-assignment from source.

impl<'a> Debug for Alignment<'a>

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

Formats the value using the given formatter.