Struct pdbtbx::Symmetry

pub struct Symmetry { /* fields omitted */ }

A Space group of a crystal

Implementations

impl Symmetry

pub fn new(symbol: &str) -> Option<Self>

Create a new Symmetry based on a fully qualified Herman Mauguin symbol

pub fn from_index(index: usize) -> Option<Self>

Create a new Symmetry based on the index of a symbol in Int. Crys. Handbook Vol A 2016

pub fn symbol(&self) -> &str

Get the fully qualified Herman Mauguin symbol for the space group

pub fn z(&self) -> usize

Get the Z value, the number of polymeric sub units in a unit cell, for this space group

pub fn index(&self) -> usize

Get the index of this space group in Int. Crys. Handbook Vol A 2016

pub fn transformations(&self) -> Vec<TransformationMatrix>

Get the transformations for this space group needed to fill the unit cell. The first transformation is always an identity transformation. The translation is fractional to the unit cell size.

pub fn transformations_absolute(
    &self,
    unit_cell: &UnitCell
) -> Vec<TransformationMatrix>

Get the transformations for this space group needed to fill the unit cell. The first transformation is always an identity transformation. The translation is in Å.

Trait Implementations

impl Clone for Symmetry

fn clone(&self) -> Symmetry

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for Symmetry

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

Formats the value using the given formatter.

impl Eq for Symmetry

impl PartialEq<Symmetry> for Symmetry

fn eq(&self, other: &Self) -> bool

This method tests for self and other values to be equal, and is used by ==.

#[must_use]pub fn ne(&self, other: &Rhs) -> bool

This method tests for !=.