Enum qsym2::interfaces::input::analysis::AnalysisTarget

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pub enum AnalysisTarget {
    MolecularSymmetry {
        xyz: PathBuf,
        symmetrisation: Option<MoleculeSymmetrisationBootstrapParams>,
    },
    SlaterDeterminant(SlaterDeterminantControl),
    VibrationalCoordinates(VibrationalCoordinateControl),
}
Expand description

Serialisable/deserialisable enumerated type representing possibilities of representation analysis targets.

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MolecularSymmetry

Variant representing the choice of only performing a symmetry-group detection for a molecule.

Fields

§xyz: PathBuf

Path to an XYZ file containing the molecular structure for symmetry-group detection.

§symmetrisation: Option<MoleculeSymmetrisationBootstrapParams>

Optional parameters for performing symmetrisation on the structure.

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SlaterDeterminant(SlaterDeterminantControl)

Variant representing the choice of Slater determinant as the target for representation analysis. The associated structure contains the control parameters for this.

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VibrationalCoordinates(VibrationalCoordinateControl)

Variant representing the choice of vibrational coordinates as the target for representation analysis. The associated structure contains the control parameters for this.

Trait Implementations§

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impl Clone for AnalysisTarget

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fn clone(&self) -> AnalysisTarget

Returns a copy 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 Default for AnalysisTarget

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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 AnalysisTarget

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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 Serialize for AnalysisTarget

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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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