Struct LatticeParameterization 

pub struct LatticeParameterization { /* private fields */ }

Independent physical lattice variables for one exact crystallographic setting.

Implementations

impl LatticeParameterization

pub fn new( space_group: SpaceGroup, cell: UnitCell, ) -> Result<Self, LatticeError>

Derive a setting-aware independent-variable mapping.

Errors

Returns LatticeError when the cell is incompatible with the group or the exact metric basis does not describe a supported conventional setting.

pub const fn space_group(&self) -> &SpaceGroup

Borrow the exact symmetry group.

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

Borrow independent parameter names in stable order.

pub const fn reference_cell(&self) -> UnitCell

Return the reference cell used for fixed components.

pub fn values_from_cell(&self, cell: UnitCell) -> Result<Vec<f64>, LatticeError>

Extract independent values after checking setting compatibility.

Errors

Returns LatticeError if the supplied cell is incompatible.

pub fn to_cell(&self, values: &[f64]) -> Result<UnitCell, LatticeError>

Expand independent values into all six direct-cell parameters.

Errors

Returns LatticeError for shape, finite, or physical-cell failures.

pub fn cell_jacobian(&self, values: &[f64]) -> Result<Vec<f64>, LatticeError>

Return row-major d(a,b,c,alpha,beta,gamma)/d(independent).

Errors

Returns LatticeError if values do not describe a physical cell.

Trait Implementations

impl Clone for LatticeParameterization

fn clone(&self) -> LatticeParameterization

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for LatticeParameterization

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

Formats the value using the given formatter.

impl PartialEq for LatticeParameterization

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

Equality operator ==.

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

Inequality operator !=.

impl StructuralPartialEq for LatticeParameterization