Struct StructuralPhaseDefinition

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pub struct StructuralPhaseDefinition {Show 16 fields
    pub cell: UnitCell,
    pub space_group: SpaceGroup,
    pub hkl: Vec<[i32; 3]>,
    pub multiplicity: Vec<usize>,
    pub fractional_xyz: Vec<[f64; 3]>,
    pub occupancy: Vec<f64>,
    pub u_iso_angstrom2: Vec<f64>,
    pub anisotropic_mask: Vec<bool>,
    pub u_aniso_cif_angstrom2: Vec<[f64; 6]>,
    pub scattering_species: Vec<String>,
    pub scattering_real_offset: Vec<f64>,
    pub scattering_imag_offset: Vec<f64>,
    pub scale: f64,
    pub coordinate_tolerance: f64,
    pub scattering_model: BuiltInScatteringModel,
    pub correction_model: IntegratedIntensityCorrectionModel,
}

Expand description

Owned crystallographic and scattering data for one structural phase.

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§cell: UnitCell

Direct unit cell.

§space_group: SpaceGroup

Validated exact symmetry group.

§hkl: Vec<[i32; 3]>

Canonical Miller indices.

§multiplicity: Vec<usize>

Powder multiplicity for every reflection.

§fractional_xyz: Vec<[f64; 3]>

Asymmetric-unit fractional coordinates.

§occupancy: Vec<f64>

Asymmetric-site occupancies.

§u_iso_angstrom2: Vec<f64>

Asymmetric-site isotropic displacement in square ångströms.

§anisotropic_mask: Vec<bool>

True for asymmetric sites described by fixed CIF U tensors.

§u_aniso_cif_angstrom2: Vec<[f64; 6]>

CIF U tensors in component order 11,22,33,23,13,12.

§scattering_species: Vec<String>

Exact built-in scattering-table key for every asymmetric site.

§scattering_real_offset: Vec<f64>

Fixed real X-ray dispersion offset for every site, or empty when absent.

§scattering_imag_offset: Vec<f64>

Fixed imaginary X-ray dispersion offset for every site, or empty when absent.

§scale: f64

Structural phase scale.

§coordinate_tolerance: f64

Fixed symmetry-expansion deduplication tolerance.

§scattering_model: BuiltInScatteringModel

Built-in native scattering selection.

§correction_model: IntegratedIntensityCorrectionModel

Integrated-intensity correction selection.

Implementations§

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impl StructuralPhaseDefinition

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pub fn validate(&self) -> Result<(), StructuralPatternError>

Validate owned reflection, site, scattering, and offset data.

§Errors

Returns StructuralPatternError when array shapes disagree, offsets are invalid, or a built-in scattering-table key is unknown.

Trait Implementations§

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impl Clone for StructuralPhaseDefinition

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fn clone(&self) -> StructuralPhaseDefinition

Returns a duplicate of the value. Read more

1.0.0 (const: unstable) · Source§

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

Performs copy-assignment from source. Read more

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impl Debug for StructuralPhaseDefinition

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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 PartialEq for StructuralPhaseDefinition

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fn eq(&self, other: &StructuralPhaseDefinition) -> bool

Equality operator ==. Read more

1.0.0 (const: unstable) · Source§

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=. Read more

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impl StructuralPartialEq for StructuralPhaseDefinition

Auto Trait Implementations§

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impl UnwindSafe for StructuralPhaseDefinition

Blanket Implementations§

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impl<T> Any for T
where T: 'static + ?Sized,

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fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

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impl<T> Borrow<T> for T
where T: ?Sized,

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fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

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impl<T> BorrowMut<T> for T
where T: ?Sized,

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fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more

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impl<T> CloneToUninit for T
where T: Clone,

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unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)

Performs copy-assignment from self to dest. Read more

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impl<T> From<T> for T

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fn from(t: T) -> T

Returns the argument unchanged.

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impl<T, U> Into for T
where U: From<T>,

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fn into(self) -> U

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

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impl<T> IntoEither for T

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fn into_either(self, into_left: bool) -> Either<Self, Self> ⓘ

Converts self into a Left variant of Either<Self, Self> if into_left is true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more

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fn into_either_with<F>(self, into_left: F) -> Either<Self, Self> ⓘ
where F: FnOnce(&Self) -> bool,

Converts self into a Left variant of Either<Self, Self> if into_left(&self) returns true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more

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