Struct pdbtbx::UnitCell

pub struct UnitCell { /* private fields */ }

A unit cell of a crystal, containing its dimensions and angles

Implementations

impl UnitCell

pub const fn new( a: f64, b: f64, c: f64, alpha: f64, beta: f64, gamma: f64 ) -> Self

Create a new UnitCell construct.

Arguments

• a - a-axis dimension
• b - b-axis dimension
• c - c-axis dimension
• alpha - alpha angle in degrees
• beta - beta angle in degrees
• gamma - gamma angle in degrees

pub const fn a(&self) -> f64

Get the a-axis dimension

pub const fn b(&self) -> f64

Get the b-axis dimension

pub const fn c(&self) -> f64

Get the c-axis dimension

pub fn set_a(&mut self, new_a: f64)

Set the a-axis dimension

Panics

It panics if the new value is not finite

pub fn set_b(&mut self, new_b: f64)

Set the b-axis dimension

Panics

It panics if the new value is not finite

pub fn set_c(&mut self, new_c: f64)

Set the c-axis dimension

Panics

It panics if the new value is not finite

pub const fn alpha(&self) -> f64

Get the alpha angle in degrees

pub fn set_alpha(&mut self, new_alpha: f64)

Set the alpha angle in degrees

Panics

It panics if the new value is not finite. It also panics if the alpha value is outside of bounds [0, 360)

pub const fn beta(&self) -> f64

Get the beta angle in degrees

pub fn set_beta(&mut self, new_beta: f64)

Set the beta angle in degrees

Panics

It panics if the new value is not finite. It also panics if the beta value is outside of bounds [0, 360)

pub const fn gamma(&self) -> f64

Get the gamma angle in degrees

pub fn set_gamma(&mut self, new_gamma: f64)

Set the gamma angle in degrees

Panics

It panics if the new value is not finite. It also panics if the gamma value is outside of bounds [0, 360)

pub const fn size(&self) -> (f64, f64, f64)

Get the dimensions in a tuple (a, b, c)

Trait Implementations

impl Clone for UnitCell

fn clone(&self) -> UnitCell

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for UnitCell

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

Formats the value using the given formatter.

impl Default for UnitCell

fn default() -> Self

Default UnitCell with all sizes set to 0.0 and angles to 90.0

impl<'de> Deserialize<'de> for UnitCell

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

Deserialize this value from the given Serde deserializer.

impl PartialEq<UnitCell> for UnitCell

fn eq(&self, other: &UnitCell) -> 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<UnitCell> for UnitCell

fn partial_cmp(&self, other: &UnitCell) -> 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 UnitCell

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

Serialize this value into the given Serde serializer.

impl StructuralPartialEq for UnitCell