Struct Symmetry

pub struct Symmetry {
    pub group_name: Option<String>,
    /* private fields */
}

Structure for storing and managing symmetry analysis results.

Fields

group_name: Option<String>

The determined point group in Schönflies notation.

Implementations

impl Symmetry

pub fn new() -> Self

Construct a new and empty symmetry struct.

pub fn analyse( &mut self, presym: &PreSymmetry, tr: bool, ) -> Result<&mut Self, Error>

Performs point-group detection analysis and populates the fields in this structure with the results.

Arguments

• presym - A pre-symmetry-analysis structure containing the molecule and its rotational symmetry required for point-group detection.
• tr - A boolean indicating if time reversal should also be considered. A time-reversed symmetry element will only be considered if its non-time-reversed version turns out to be not a symmetry element.

pub fn get_elements( &self, kind: &SymmetryElementKind, ) -> Option<&HashMap<ElementOrder, IndexSet<SymmetryElement>>>

Obtains elements of a particular kind.

Arguments

• kind - An element kind to be obtained.

Returns

An optional shared reference to the hash map of the required element kind.

pub fn get_elements_mut( &mut self, kind: &SymmetryElementKind, ) -> Option<&mut HashMap<ElementOrder, IndexSet<SymmetryElement>>>

Obtains elements of a particular kind (mutable).

Arguments

• kind - An element kind to be obtained.

Returns

An optional exclusive reference to the hash map of the required element kind.

pub fn get_generators( &self, kind: &SymmetryElementKind, ) -> Option<&HashMap<ElementOrder, IndexSet<SymmetryElement>>>

Obtains generators of a particular kind.

Arguments

• kind - A generator kind to be obtained.

Returns

An optional shared reference to the hash map of the required generator kind.

pub fn get_generators_mut( &mut self, kind: &SymmetryElementKind, ) -> Option<&mut HashMap<ElementOrder, IndexSet<SymmetryElement>>>

Obtains generators of a particular kind (mutable).

Arguments

• kind - A generator kind to be obtained.

Returns

An optional exclusive reference to the hash map of the required generator kind.

pub fn get_sigma_elements( &self, sigma: &str, ) -> Option<HashSet<&SymmetryElement>>

Obtains mirror-plane elements by their type ("h", "v", "d", or ""), including both time-reversed and non-time-reversed variants.

Arguments

• sigma - The mirror-plane type which is one of "h", "v", "d", or "".

Returns

An option containing the set of the required mirror-plane element type, if exists. If not, then None is returned.

pub fn get_sigma_generators( &self, sigma: &str, ) -> Option<HashSet<&SymmetryElement>>

Obtains mirror-plane generators by their type ("h", "v", "d", or ""), including both time-reversed and non-time-reversed variants.

Arguments

• sigma - The mirror-plane type which is one of "h", "v", "d", or "".

Returns

A set of the required mirror-plane generator type, if exists.

pub fn get_max_proper_order(&self) -> ElementOrder

Obtains the highest proper rotation order.

Returns

The highest proper rotation order.

pub fn get_proper( &self, order: &ElementOrder, ) -> Option<HashSet<&SymmetryElement>>

Obtains all proper elements of a certain order (both time-reversed and non-time-reversed).

Arguments

• order - The required order of elements.

Returns

An optional hash set of proper elements of the required order. If no such elements exist, None will be returned.

pub fn get_improper( &self, order: &ElementOrder, ) -> Option<HashSet<&SymmetryElement>>

Obtains all improper elements of a certain order (both time-reversed and non-time-reversed).

Arguments

• order - The required order of elements.

Returns

An optional hash set of improper elements of the required order. If no such elements exist, None will be returned.

pub fn get_proper_principal_element(&self) -> &SymmetryElement

Obtains a proper principal element, i.e. a time-reversed or non-time-reversed proper element with the highest order.

If there are several such elements, the element to be returned will be randomly chosen but with any non-time-reversed ones prioritised.

Returns

A proper principal element.

Panics

Panics if no proper elements or generators can be found.

pub fn is_infinite(&self) -> bool

Determines if this group is an infinite group.

Returns

A boolean indicating if this group is an infinite group.

pub fn n_elements(&self) -> usize

Returns the total number of symmetry elements (NOT symmetry operations). In infinite-order groups, this is the sum of the number of discrete symmetry elements and the number of discrete symmetry generators.

pub fn generate_all_operations( &self, infinite_order_to_finite: Option<u32>, ) -> Vec<SymmetryOperation>

Generates all possible symmetry operations from the available symmetry elements.

Arguments

• infinite_order_to_finite - A finite order to interpret infinite-order generators of infinite groups.

Returns

A vector of generated symmetry operations.

Panics

Panics if the group is infinite but infinite_order_to_finite is None, or if the finite order specified in infinite_order_to_finite is incompatible with the infinite group.

Trait Implementations

impl Clone for Symmetry

fn clone(&self) -> Symmetry

Returns a duplicate 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 Default for Symmetry

fn default() -> Self

Returns the “default value” for a type.

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 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 TryFrom<&Symmetry> for PySymmetry

type Error = Error

The type returned in the event of a conversion error.

fn try_from(sym: &Symmetry) -> Result<Self, Self::Error>

Performs the conversion.