Trait qsym2::symmetry::symmetry_group::SymmetryGroupProperties

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pub trait SymmetryGroupProperties: ClassProperties<GroupElement = SymmetryOperation, ClassSymbol = SymmetryClassSymbol<SymmetryOperation>> + CharacterProperties + Sized {
    // Required methods
    fn from_molecular_symmetry(
        sym: &Symmetry,
        infinite_order_to_finite: Option<u32>,
    ) -> Result<Self, Error>;
    fn to_double_group(&self) -> Result<Self, Error>;

    // Provided methods
    fn canonicalise_character_table(&mut self) { ... }
    fn deduce_finite_group_name(&mut self) -> String { ... }
    fn all_unitary(&self) -> bool { ... }
    fn is_double_group(&self) -> bool { ... }
    fn group_type(&self) -> GroupType { ... }
    fn class_symbols_from_symmetry(
        &mut self,
    ) -> Vec<SymmetryClassSymbol<SymmetryOperation>> { ... }
}
Expand description

Trait defining behaviours of symmetry groups.

Required Methods§

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fn from_molecular_symmetry( sym: &Symmetry, infinite_order_to_finite: Option<u32>, ) -> Result<Self, Error>

Constructs a group from molecular symmetry elements (not operations).

§Arguments
  • sym - A molecular symmetry structure containing the symmetry elements.
  • infinite_order_to_finite - Interpret infinite-order generating elements as finite-order generating elements to create a finite subgroup of an otherwise infinite group.
§Returns

A finite group of symmetry operations.

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

Converts a symmetry group to its corresponding double group.

§Returns

The corresponding double group.

Provided Methods§

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fn canonicalise_character_table(&mut self)

Reorders and relabels the rows and columns of the constructed character table using symmetry-specific rules and conventions.

The default implementation of this method is to do nothing. Specific trait implementations can override this to provide specific ways to canonicalise character tables.

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fn deduce_finite_group_name(&mut self) -> String

Deduces the group name in Schönflies notation of a finite subgroup of an infinite molecular symmetry group.

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fn all_unitary(&self) -> bool

Returns true if all elements in this group are unitary.

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fn is_double_group(&self) -> bool

Returns true if all elements in this group are in $\mathsf{SU}'(2)$ or false if they are all in $\mathsf{O}(3)$.

§Panics

Panics if mixed $\mathsf{SU}'(2)$ and $\mathsf{O}(3)$ elements are found.

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fn group_type(&self) -> GroupType

Determines whether this group is an ordinary (double) group, a magnetic grey (double) group, or a magnetic black-and-white (double) group.

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fn class_symbols_from_symmetry( &mut self, ) -> Vec<SymmetryClassSymbol<SymmetryOperation>>

Returns the conjugacy class symbols in this group based on molecular symmetry.

Object Safety§

This trait is not object safe.

Implementors§