Struct pdbtbx::Symmetry

pub struct Symmetry { /* private fields */ }

A Space group of a crystal

Implementations

impl Symmetry

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

Create a new Symmetry based on a fully qualified Herman Mauguin or Hall 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 herman_mauguin_symbol(&self) -> &str

Get the fully qualified Herman Mauguin symbol for the space group

pub fn hall_symbol(&self) -> &str

Get the fully qualified Hall 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 const 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.

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<'de> Deserialize<'de> for Symmetry

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Ord for Symmetry

fn cmp(&self, other: &Self) -> Ordering

This method returns an Ordering between self and other.

fn max(self, other: Self) -> Selfwhere Self: Sized,

Compares and returns the maximum of two values.

fn min(self, other: Self) -> Selfwhere Self: Sized,

Compares and returns the minimum of two values.

fn clamp(self, min: Self, max: Self) -> Selfwhere Self: Sized + PartialOrd<Self>,

Restrict a value to a certain interval.

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 ==.

fn ne(&self, other: &Rhs) -> bool

This method tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl PartialOrd<Symmetry> for Symmetry

fn partial_cmp(&self, other: &Self) -> Option<Ordering>

This method returns an ordering between self and other values if one exists.

fn lt(&self, other: &Rhs) -> bool

This method tests less than (for self and other) and is used by the < operator.

fn le(&self, other: &Rhs) -> bool

This method tests less than or equal to (for self and other) and is used by the <= operator.

fn gt(&self, other: &Rhs) -> bool

This method tests greater than (for self and other) and is used by the > operator.

fn ge(&self, other: &Rhs) -> bool

This method tests greater than or equal to (for self and other) and is used by the >= operator.

impl Serialize for Symmetry

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>where __S: Serializer,

Serialize this value into the given Serde serializer.

impl Eq for Symmetry