Struct SymOp 

pub struct SymOp { /* private fields */ }

One symmetry operation: x' = R x + t in fractional coordinates.

Implementations

impl SymOp

pub fn new( rotation: [[i32; 3]; 3], translation: [f64; 3], ) -> Result<Self, Error>

Creates an operation and wraps the translation into [0, 1).

Errors

Returns Error::InvalidInput for a singular rotation or non-finite translation.

pub const fn identity() -> Self

Identity operation.

pub const fn rotation(&self) -> [[i32; 3]; 3]

Integer rotation matrix.

pub const fn translation(&self) -> [f64; 3]

Fractional translation in [0, 1).

pub fn apply(&self, frac: [f64; 3]) -> [f64; 3]

Applies the operation to one fractional point.

pub fn apply_many(&self, points: &[[f64; 3]]) -> Vec<[f64; 3]>

Applies the operation to a block of points.

pub fn compose(&self, other: &Self) -> Result<Self, Error>

Composition self ∘ other: apply other, then self.

Errors

Returns the errors of SymOp::new.

pub fn inverse(&self) -> Result<Self, Error>

Inverse operation.

Errors

Returns Error::InvalidInput when the rotation determinant is not ±1.

pub fn is_identity(&self) -> bool

Whether this is the identity operation.

pub fn parse(text: &str) -> Result<Self, Error>

Parses a triplet such as -x+1/2,y,z.

Errors

Returns Error::InvalidInput for the wrong number of components or a malformed term.

pub fn triplet(&self) -> String

Formats the operation as a triplet.

Trait Implementations

impl Clone for SymOp

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for SymOp

impl Debug for SymOp

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for SymOp

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for SymOp

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

Formats the value using the given formatter.

impl PartialEq for SymOp

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

Equality operator ==.

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

Inequality operator !=.

impl Serialize for SymOp

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 SymOp