qsym2::drivers::symmetry_group_detection

Struct SymmetryGroupDetectionParams

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pub struct SymmetryGroupDetectionParams {
    pub moi_thresholds: Vec<f64>,
    pub distance_thresholds: Vec<f64>,
    pub time_reversal: bool,
    pub fictitious_magnetic_fields: Option<Vec<(Point3<f64>, Vector3<f64>)>>,
    pub fictitious_electric_fields: Option<Vec<(Point3<f64>, Vector3<f64>)>>,
    pub field_origin_com: bool,
    pub write_symmetry_elements: bool,
    pub result_save_name: Option<PathBuf>,
}
Expand description

Structure containing control parameters for symmetry-group detection.

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§moi_thresholds: Vec<f64>

Thresholds for moment-of-inertia comparisons.

§distance_thresholds: Vec<f64>

Thresholds for distance and geometry comparisons.

§time_reversal: bool

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

§fictitious_magnetic_fields: Option<Vec<(Point3<f64>, Vector3<f64>)>>

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 $\mathbf{O} - \mathbf{v}$.

§fictitious_electric_fields: Option<Vec<(Point3<f64>, Vector3<f64>)>>

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 $\mathbf{O} + \mathbf{v}$.

§field_origin_com: bool

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.

§write_symmetry_elements: bool

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

§result_save_name: Option<PathBuf>

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

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Trait Implementations§

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impl Clone for SymmetryGroupDetectionParams

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fn clone(&self) -> SymmetryGroupDetectionParams

Returns a duplicate of the value. Read more
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fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more
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impl Debug for SymmetryGroupDetectionParams

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

Formats the value using the given formatter. Read more
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impl Default for SymmetryGroupDetectionParams

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fn default() -> Self

Returns the “default value” for a type. Read more
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impl<'de> Deserialize<'de> for SymmetryGroupDetectionParams

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

Deserialize this value from the given Serde deserializer. Read more
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impl Display for SymmetryGroupDetectionParams

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

Formats the value using the given formatter. Read more
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impl Serialize for SymmetryGroupDetectionParams

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

Serialize this value into the given Serde serializer. Read more

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