Struct qsym2 :: drivers :: symmetry_group_detection :: SymmetryGroupDetectionParamsBuilder Copy item path

impl SymmetryGroupDetectionParamsBuilder

pub fn time_reversal(&mut self, value: bool) -> &mut Self

Boolean indicating if time reversal is to be taken into account.

pub fn fictitious_magnetic_fields( &mut self, value: Option<Vec<(Point3<f64>, Vector3<f64>)>>, ) -> &mut Self

Fictitious magnetic fields to be added to the system. Each magnetic field is specified by an origin $\mathbf{O}$ and a vector $\mathbf{v}$, for which a magnetic(+) special atom will be added at $\mathbf{O} + \mathbf{v}$, and a magnetic(-) special atom will be added at $\mathbf{O} - \mathbf{v}$.

pub fn fictitious_electric_fields( &mut self, value: Option<Vec<(Point3<f64>, Vector3<f64>)>>, ) -> &mut Self

Fictitious electric fields to be added to the system. Each electric field is specified by an origin $\mathbf{O}$ and a vector $\mathbf{v}$, for which an electric(+) special atom will be added at $\mathbf{O} + \mathbf{v}$.

pub fn field_origin_com(&mut self, value: bool) -> &mut Self

Boolean indicating if the origins specified in Self::fictitious_magnetic_fields and Self::fictitious_electric_fields are to be taken relative to the molecule’s centre of mass rather than to the space-fixed origin.

pub fn write_symmetry_elements(&mut self, value: bool) -> &mut Self

Boolean indicating if a summary of the located symmetry elements is to be written to the output file.

pub fn result_save_name(&mut self, value: Option<PathBuf>) -> &mut Self

Optional name for saving the result as a binary file of type QSym2FileType::Sym. If None, the result will not be saved.

pub fn build( &self, ) -> Result<SymmetryGroupDetectionParams, SymmetryGroupDetectionParamsBuilderError>

Builds a new SymmetryGroupDetectionParams.

§Errors

If a required field has not been initialized.

impl SymmetryGroupDetectionParamsBuilder

pub fn moi_thresholds(&mut self, threshs: &[f64]) -> &mut Self

pub fn distance_thresholds(&mut self, threshs: &[f64]) -> &mut Self

Trait Implementations§

impl Clone for SymmetryGroupDetectionParamsBuilder

fn clone(&self) -> SymmetryGroupDetectionParamsBuilder

Returns a copy of the value. Read more

1.0.0 · source§

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

Performs copy-assignment from source. Read more

impl Default for SymmetryGroupDetectionParamsBuilder

fn default() -> Self

Returns the “default value” for a type. Read more

Auto Trait Implementations§

impl UnwindSafe for SymmetryGroupDetectionParamsBuilder

Blanket Implementations§

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