Struct qsym2::drivers::molecule_symmetrisation_bootstrap::MoleculeSymmetrisationBootstrapParamsBuilder

impl MoleculeSymmetrisationBootstrapParamsBuilder

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

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.

pub fn loose_moi_threshold(&mut self, value: f64) -> &mut Self

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.

pub fn loose_distance_threshold(&mut self, value: f64) -> &mut Self

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.

pub fn target_moi_threshold(&mut self, value: f64) -> &mut Self

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

pub fn target_distance_threshold(&mut self, value: f64) -> &mut Self

The target distance threshold for the symmetrisation.

pub fn max_iterations(&mut self, value: usize) -> &mut Self

The maximum number of symmetrisation iterations.

pub fn consistent_target_symmetry_iterations( &mut self, value: usize, ) -> &mut Self

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.

pub fn infinite_order_to_finite(&mut self, value: Option<u32>) -> &mut Self

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.

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

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

pub fn verbose(&mut self, value: u8) -> &mut Self

The output verbosity level.

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

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

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

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.

pub fn build( &self, ) -> Result<MoleculeSymmetrisationBootstrapParams, MoleculeSymmetrisationBootstrapParamsBuilderError>

Builds a new MoleculeSymmetrisationBootstrapParams.

§Errors

If a required field has not been initialized.

Trait Implementations§

impl Clone for MoleculeSymmetrisationBootstrapParamsBuilder

fn clone(&self) -> MoleculeSymmetrisationBootstrapParamsBuilder

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 MoleculeSymmetrisationBootstrapParamsBuilder

fn default() -> Self

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

Auto Trait Implementations§

impl UnwindSafe for MoleculeSymmetrisationBootstrapParamsBuilder

Blanket Implementations§

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