Crate phasesmith_workflows 

Application-neutral native refinement and project workflows.

This crate is the shared host boundary for Python adapters and future native application consumers. It contains no PyO3, Tauri, GUI, or file-format types.

Structs

AffineConstraint

Define target = multiplier * source + offset.

AmorphousBackground

Sum of broad area-normalized Gaussian amorphous components.

AmorphousPeak

One area-normalized broad Gaussian component in degrees 2theta.

BackgroundBasis

Row-major sample-by-parameter analytical background derivatives.

CancellationToken

Thread-safe first-request-wins cooperative cancellation token.

ChebyshevBackground

Chebyshev series on one explicit closed degree domain.

CoincidentReflectionGroup

Numerically coincident profile columns and their matrix rank.

CompositeBackground

Ordered additive composition of analytical models.

ConstraintDerivativeMatrix

Row-major derivative d physical values / d scaled free values.

ConstraintTransform

Validated ordered mapping between free solver coordinates and all values.

CovarianceMatrix

Square row-major covariance over scaled free parameters.

CwLatticeGeometry

CW reflection geometry and independent lattice derivatives.

EvaluatedSamplePhysics

Evaluated contribution arrays plus stable provider derivative names.

FixedConstraint

Set one target parameter to a constant during expansion.

GeneratedLatticeDomain

Generated guarded reflection arrays and topology-transfer diagnostics.

IntensityExtractionResult

One non-negative multiplicative redistribution result.

JointRietveldCheckpoint

Complete accepted state for deterministic joint continuation.

JointRietveldGradient

Complete accepted-state value and gradient of a joint objective.

JointRietveldHistogram

One experiment in a joint native Rietveld objective.

JointRietveldIterationRecord

One accepted joint Gauss–Newton iteration.

JointRietveldLayout

Stable shared/local parameter packing for a joint objective.

JointRietveldMetrics

Aggregate powder residual metrics over all joint histograms.

JointRietveldProduct

One histogram’s profile and directional derivative.

JointRietveldRefinementOptions

Numerical and bounded-runtime controls for a joint native refinement.

JointRietveldRefinementResult

Final accepted joint native refinement result.

JointRietveldTopologyChange

One topology change owned by a specific histogram.

LatticeBounds

Finite box bounds in one lattice parameterization.

LatticeParameterization

Independent physical lattice variables for one exact crystallographic setting.

LatticeReflectionDomain

Bounded monochromatic reflection topology with stable intensity transfer.

LeBailCalculation

Native fixed-phase pattern result used by extraction and adapters.

LeBailCheckpoint

Complete immutable continuation state for the fixed-reflection workflow.

LeBailInput

Observations, instrument, and ordered fixed-reflection phases.

LeBailIterationRecord

One immutable accepted fixed-reflection iteration.

LeBailOptions

Deterministic controls for fixed-reflection extraction.

LeBailPhase

One fixed reflection phase whose integrated intensities are extracted.

LeBailResult

Complete native fixed-reflection Le Bail result.

LinearConstraint

Define target = offset + sum(coefficient * source).

LinearTerm

One source/coefficient pair in a linear constraint.

MonotonicClock

Process-local monotonic clock backed by Instant.

ParameterBounds

Closed lower and upper scalar bounds.

ParameterChange

One accepted physical profile-parameter change.

ParameterKey

Stable structured identity for one refinable scalar.

ParameterSet

Deterministically ordered immutable scalar specifications.

ParameterSpec

Value, unit, scale, bounds, and selection for one scalar.

PhasePatternComponent

One display-ready phase curve.

PhaseWeightFraction

One normalized crystalline weight fraction.

PointBackground

Linear interpolation through fixed knots with refinable values.

PolynomialBackground

Power series on the normalized input-grid coordinate [-1, 1].

PreparedGeneralFreeLinearization

Complete weighted Jacobian in scaled free-parameter coordinates.

PreparedGeneralRietveldObjective

Reusable complete physical objective for one accepted native state.

PreparedJointRietveldObjective

Prepared matrix-free sum of all histogram objectives.

PreparedRietveldLinearization

One reusable parameter-major physical structural Jacobian and its values.

PreparedRietveldObjective

Reusable structural values and derivative products for one accepted state.

QuantitativePhase

Metadata required by the Hill–Howard scale relation.

RefinementEvent

One immutable orchestration-boundary event.

RefinementLimits

Hard upper bounds independent of convergence criteria.

RefinementRuntime

Stateful method-independent refinement boundary guard.

RefinementStop

Normal cooperative/budget termination returned at a safe boundary.

ReflectionIntensity

Final stable reflection identity and intensity.

ResidualEvaluation

Full residual arrays and standard masked powder metrics.

ResidualOptions

Weighting and degrees-of-freedom controls for residual evaluation.

RietveldAnalysis

One complete runnable single-histogram native Rietveld analysis.

RietveldCalculation

Display-ready structural calculation and residual metrics.

RietveldCalculationOptions

Deterministic calculation controls shared by later native refinement.

RietveldCheckpoint

Complete accepted state for deterministic native continuation.

RietveldCovarianceMatrix

Square row-major covariance over the complete physical parameter order.

RietveldCovarianceOptions

Controls for the optional small parameter-space identifiability analysis.

RietveldGeneralCheckpoint

Complete accepted state for deterministic constrained continuation.

RietveldGeneralRefinementResult

Final complete native constrained-refinement result.

RietveldInput

Observations, experiment state, and ordered structural phases.

RietveldIterationRecord

One accepted native Rietveld Gauss–Newton iteration.

RietveldParameterCorrelation

One nearly collinear pair of scaled-free Jacobian columns.

RietveldParameterLayout

Ordered complete physical parameters and state transforms.

RietveldParameterSelection

Complete selected built-in parameter families for one native Rietveld run.

RietveldPhase

One owned monochromatic structural phase and its sample-physics inputs.

RietveldPhaseCalculation

One labeled phase contribution and its crystallographic intermediates.

RietveldProjectState

Revisioned native project plus zero or one runnable analysis per histogram.

RietveldRecipe

Auditable explicit or intelligent stage sequence.

RietveldRecipeSinks

Cloneable host observers shared across every stage runtime.

RietveldRefinementOptions

Numerical and bounded-runtime controls for native structural refinement.

RietveldRefinementResult

Final accepted native structural refinement result.

RietveldStage

One caller-visible active parameter set and acceptance policy.

RietveldStageResult

Auditable outcome from one attempted recipe stage.

RietveldStructuralLayout

Ordered physical parameters and exact transforms to/from engine layouts.

RietveldStructuralSelection

Structural parameter families selected for one native Rietveld layout.

RietveldTopologyChange

Reflection-topology change attached to an accepted structural step.

RietveldWorkflowResult

Complete or safely stopped native staged workflow.

SamplePhysicsParameter

One stable refinable built-in sample-physics scalar.

SiteCoordinateModel

Symmetry-allowed coordinate tangent basis for one asymmetric site.

Enums

BackgroundError

Invalid analytical background definition, grid, or replacement.

BackgroundModel

Closed native union used by application-neutral request records.

CancellationError

Invalid cancellation token operation.

Constraint

Supported native scalar constraint records.

ConstraintError

Invalid native scalar constraint or transform input.

DiagnosticValue

Finite JSON-scalar diagnostic value.

JointRietveldError

Invalid joint native Rietveld parameter or objective state.

JointRietveldRefinementError

Invalid joint constrained-refinement state.

LatticeError

Invalid lattice parameterization, bounds, geometry, or domain generation.

LeBailError

Invalid native fixed-reflection Le Bail state or operation.

ParameterError

Invalid native parameter identity or scalar specification.

QuantitativeError

Invalid quantitative-phase input.

RefinementEventKind

Stable machine-readable event categories.

ResidualError

Invalid input to native residual evaluation.

RietveldError

Invalid owned native Rietveld calculation state.

RietveldGeneralObjectiveError

Invalid complete native Rietveld objective state.

RietveldGeneralParameterError

Invalid complete native Rietveld parameter state.

RietveldGeneralRefinementError

Invalid complete constrained Rietveld refinement state.

RietveldInstrumentParameter

Supported built-in monochromatic instrument and position parameters.

RietveldObjectiveError

Invalid prepared Rietveld objective state.

RietveldParameterError

Invalid native Rietveld parameter-layout state.

RietveldProjectError

Invalid project-level native Rietveld state.

RietveldRecipeError

Invalid staged Rietveld workflow state.

RietveldRecipeMode

Origin of a staged Rietveld recipe.

RietveldRefinementError

Invalid native structural refinement state.

RietveldSamplePhysicsModel

One closed built-in sample-physics model.

RuntimeError

Invalid runtime configuration, event, control order, or host callback.

SamplePhysicsError

Invalid built-in sample-physics state.

TerminationReason

Stable refinement termination categories shared by every method.

Constants

DEFAULT_MAX_LINEARIZATION_ELEMENTS

Default upper bound for reusable native structural Jacobians.

Traits

CheckpointSink

Application-owned durable sink for one typed accepted-state checkpoint.

DifferentiableBackground

Shared immutable analytical-background contract.

RefinementEventSink

Synchronous event consumer called only at orchestration boundaries.

RuntimeClock

Monotonic second source injectable for deterministic tests.

Functions

build_lebail_parameter_set

Build bounded typed specifications for selected fixed-geometry parameters.

build_lebail_parameter_set_with_lattice

Build bounded typed specifications including optional lattice variables.

calculate_lebail_pattern

Calculate all fixed phases through one native fused accumulation.

calculate_rietveld_pattern

Calculate a complete built-in monochromatic structural pattern.

cw_lattice_geometry

Calculate d-spacings, CW positions, and analytical independent-variable chains.

evaluate_residuals

Evaluate masked residual arrays and standard powder residual metrics.

extract_lebail_intensities

Perform one non-negative multiplicative redistribution step.

initialize_lebail_intensities

Return deterministic positive starting intensities in phase order.

intelligent_rietveld_recipe

Propose transparent cumulative stages from caller-authorized families.

iterate_lebail_once

Advance exactly one accepted Le Bail iteration for custom orchestration.

lebail_instrument_parameter_key

Return the stable key for one supported CW profile coefficient.

lebail_lattice_parameter_key

Return the stable key for one symmetry-independent lattice variable.

lebail_phase_scale_key

Return the stable key for a phase scale.

lebail_reflection_position_key

Return the stable key for one independent reflection position.

quantitative_phase_analysis

Calculate Hill–Howard crystalline weight fractions in input order.

refine_general_rietveld

Refine the complete native layout with a process-local runtime.

refine_general_rietveld_with_runtime

Refine the complete native layout through a caller-owned runtime.

refine_joint_rietveld

Refine a joint objective through a process-local runtime.

refine_joint_rietveld_with_runtime

Refine a joint objective through a caller-owned runtime.

refine_lebail

Run fixed-reflection Le Bail extraction with a workflow-owned runtime.

refine_lebail_with_runtime

Run fixed-reflection extraction with host-owned cancellation/events/checkpoints.

refine_rietveld

Refine with a process-local runtime and optional cancellation token.

refine_rietveld_with_runtime

Refine through a caller-owned runtime for events and durable checkpoints.

run_rietveld_recipe

Execute explicit stages while promoting only accepted physical states.

run_rietveld_recipe_with_sinks

Execute a recipe with optional shared event and checkpoint consumers.