MoleculeSymmetrisationBootstrapParams

qsym2::drivers::molecule_symmetrisation_bootstrap

Struct MoleculeSymmetrisationBootstrapParams 

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pub struct MoleculeSymmetrisationBootstrapParams {
    pub reorientate_molecule: bool,
    pub loose_moi_threshold: f64,
    pub loose_distance_threshold: f64,
    pub target_moi_threshold: f64,
    pub target_distance_threshold: f64,
    pub max_iterations: usize,
    pub consistent_target_symmetry_iterations: usize,
    pub infinite_order_to_finite: Option<u32>,
    pub use_magnetic_group: bool,
    pub verbose: u8,
    pub symmetrised_result_xyz: Option<PathBuf>,
    pub symmetrised_result_save_name: Option<PathBuf>,
}
Expand description

Structure containing control parameters for molecule symmetrisation by bootstrapping.

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§reorientate_molecule: bool

Boolean indicating if the molecule is also reoriented to align its principal axes with the space-fixed Cartesian axes at every iteration.

See Molecule::reorientate for more information.

§loose_moi_threshold: f64

The loose moment-of-inertia threshold for the symmetrisation. The symmetry elements found at this threshold level will be used to bootstrap the symmetry of the molecule.

§loose_distance_threshold: f64

The loose distance threshold for the symmetrisation. The symmetry elements found at this threshold level will be used to bootstrap the symmetry of the molecule.

§target_moi_threshold: f64

The target moment-of-inertia threshold for the symmetrisation.

§target_distance_threshold: f64

The target distance threshold for the symmetrisation.

§max_iterations: usize

The maximum number of symmetrisation iterations.

§consistent_target_symmetry_iterations: usize

The number of consecutive iterations during which the symmetry group at the target level of threshold must be consistently found for convergence to be reached, if this group cannot become identical to the symmetry group at the loose level of threshold.

§infinite_order_to_finite: Option<u32>

The finite order to which any infinite-order symmetry element is reduced, so that a finite number of symmetry operations can be used for the symmetrisation.

§use_magnetic_group: bool

Boolean indicating if any available magnetic group should be used for symmetrisation instead of the unitary group.

§verbose: u8

The output verbosity level.

§symmetrised_result_xyz: Option<PathBuf>

Optional name (without the .xyz extension) for writing the symmetrised molecule to an XYZ file. If None, no XYZ files will be written.

§symmetrised_result_save_name: Option<PathBuf>

Optional name for saving the symmetry-group detection verification result of the symmetrised system 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 MoleculeSymmetrisationBootstrapParams

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fn clone(&self) -> MoleculeSymmetrisationBootstrapParams

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 MoleculeSymmetrisationBootstrapParams

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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 MoleculeSymmetrisationBootstrapParams

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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 MoleculeSymmetrisationBootstrapParams

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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 MoleculeSymmetrisationBootstrapParams

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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 MoleculeSymmetrisationBootstrapParams

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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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