Struct LeBailPhase 

pub struct LeBailPhase { /* private fields */ }

One fixed reflection phase whose integrated intensities are extracted.

Implementations

impl LeBailPhase

pub fn new( phase_id: impl Into<String>, name: impl Into<String>, reflection_ids: Vec<String>, hkl: Vec<[i32; 3]>, d_spacing_angstrom: Vec<f64>, two_theta_deg: Vec<f64>, integrated_intensity: Vec<f64>, scale: f64, preserve_unobserved: Vec<bool>, ) -> Result<Self, LeBailError>

Validate and own one ordered fixed-reflection phase.

preserve_unobserved marks generated reflections outside the currently visible interval. Their checkpoint intensity is retained when their finite profile support has no included samples. Pass an empty vector for ordinary fixed reflection lists.

Errors

Returns LeBailError::InvalidPhase for invalid identity, shape, or numerical state.

pub fn from_lattice_domain( phase_id: impl Into<String>, name: impl Into<String>, cell: UnitCell, scale: f64, reflection_domain: LatticeReflectionDomain, ) -> Result<Self, LeBailError>

Generate and own a bounded dynamic-lattice phase.

Errors

Returns LeBailError if the cell lies outside the domain, reflection generation fails, or the resulting phase state is invalid.

pub fn phase_id(&self) -> &str

Borrow the stable phase ID.

pub fn name(&self) -> &str

Borrow the display name.

pub fn reflection_ids(&self) -> &[String]

Borrow reflection IDs in calculation order.

pub fn hkl(&self) -> &[[i32; 3]]

Borrow Miller indices in reflection order.

pub fn d_spacing_angstrom(&self) -> &[f64]

Borrow d-spacings in ångströms.

pub fn two_theta_deg(&self) -> &[f64]

Borrow fixed reflection positions in degrees 2theta.

pub fn integrated_intensity(&self) -> &[f64]

Borrow current integrated intensities.

pub fn with_integrated_intensities( &self, values: &[f64], ) -> Result<Self, LeBailError>

Replace integrated intensities while preserving phase identity/geometry.

Errors

Returns LeBailError for a shape mismatch, negative value, or non-finite value.

pub const fn scale(&self) -> f64

Return the phase scale.

pub fn preserve_unobserved(&self) -> &[bool]

Borrow the preserve-if-unobserved mask.

pub const fn cell(&self) -> Option<UnitCell>

Return the current cell for a dynamic-lattice phase.

pub const fn reflection_domain(&self) -> Option<&LatticeReflectionDomain>

Borrow the guarded reflection domain for a dynamic-lattice phase.

pub fn regenerate_lattice_at_cell( &self, cell: UnitCell, ) -> Result<Self, LeBailError>

Regenerate a dynamic phase at another accepted bounded cell.

Intensities transfer by stable reflection ID and new families use the domain’s declared initial intensity.

Errors

Returns LeBailError for a fixed phase, out-of-bounds cell, or reflection-generation failure.

Trait Implementations

impl Clone for LeBailPhase

fn clone(&self) -> LeBailPhase

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for LeBailPhase

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

Formats the value using the given formatter.

impl PartialEq for LeBailPhase

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

Equality operator ==.

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

Inequality operator !=.

impl StructuralPartialEq for LeBailPhase