Crate phasesmith_engine 

Native composition boundary for crystallography and powder profiles.

phasesmith-engine turns crystallographic definitions into calculated powder patterns by composing phasesmith-crystallography with phasesmith-core. It has no Python, file-format, persistence, refinement, or GUI dependency. Applications normally use it through phasesmith::engine.

Choosing an entry point

• calculate_structural_pattern is the direct one-phase, one-wavelength calculation.
• calculate_structural_tof_pattern is the direct one-phase, one-bank neutron TOF calculation with explicit bank geometry and correction.
• PreparedStructuralPhase validates and caches topology for repeated phase evaluations.
• PreparedStructuralSpectrum adds fixed wavelength components.
• PreparedStructuralMultiphase composes multiple structural phases.
• PreparedStructuralModel is the reusable high-level structural model.

Values, dense-Jacobian, JVP, and VJP paths share the same physical model. Prepared types are the intended choice for optimizers and interactive hosts: construct them when topology changes, then reuse them while numerical parameters vary.

Data boundary

Inputs use borrowed array views and explicit physical definitions. Results own their values, reflection metadata, and derivative products. File parsing belongs to phasesmith-io; application records belong to phasesmith-model; refinement orchestration belongs to phasesmith-workflows.

See the facade’s pattern-composition mathematics for the multi-phase, multi-wavelength, sample-physics, and derivative sums.

Re-exports

pub use structural_tof::StructuralTofDenseResult;

pub use structural_tof::StructuralTofError;

pub use structural_tof::StructuralTofInputView;

pub use structural_tof::StructuralTofJvpResult;

pub use structural_tof::StructuralTofResult;

pub use structural_tof::StructuralTofVjpResult;

pub use structural_tof::calculate_structural_tof_pattern;

pub use structural_tof::calculate_structural_tof_pattern_dense;

pub use structural_tof::calculate_structural_tof_pattern_dense_with_context;

pub use structural_tof::calculate_structural_tof_pattern_jvp;

pub use structural_tof::calculate_structural_tof_pattern_jvp_with_context;

pub use structural_tof::calculate_structural_tof_pattern_vjp;

pub use structural_tof::calculate_structural_tof_pattern_vjp_with_context;

pub use structural_tof::calculate_structural_tof_pattern_with_context;

pub use structural_pattern::BuiltInScatteringModel;

pub use structural_pattern::MonochromaticPositionCorrection;

pub use structural_pattern::MonochromaticReflectionGeometry;

pub use structural_pattern::StructuralPatternDenseResult;

pub use structural_pattern::StructuralPatternError;

pub use structural_pattern::StructuralPatternInputView;

pub use structural_pattern::StructuralPatternJvpResult;

pub use structural_pattern::StructuralPatternResult;

pub use structural_pattern::StructuralPatternVjpResult;

pub use structural_pattern::calculate_monochromatic_reflection_geometry;

pub use structural_pattern::calculate_structural_pattern;

pub use structural_pattern::calculate_structural_pattern_dense;

pub use structural_pattern::calculate_structural_pattern_dense_with_context;

pub use structural_pattern::calculate_structural_pattern_jvp;

pub use structural_pattern::calculate_structural_pattern_jvp_with_context;

pub use structural_pattern::calculate_structural_pattern_vjp;

pub use structural_pattern::calculate_structural_pattern_vjp_with_context;

pub use structural_pattern::calculate_structural_pattern_with_context;

pub use phasesmith_core as profile;

pub use phasesmith_crystallography as crystallography;

Modules

structural_pattern

Fused built-in scattering, structural intensity, and CW profile composition.

structural_tof

Fused neutron structural time-of-flight pattern calculation.

Structs

PreparedStructuralModelInputView

Borrowed dynamic data for one phase model in a multiphase operation.

PreparedStructuralMultiphase

Reusable native scheduler for ordered structural phase models.

PreparedStructuralPatternInputView

Borrowed experiment and sample-physics data for evaluating a prepared phase.

PreparedStructuralPhase

Reusable, application-neutral structural phase with an owned worker budget.

PreparedStructuralSpectrum

Reusable native fixed-wavelength spectrum for one structural phase.

PreparedStructuralSpectrumInputView

Borrowed dynamic inputs for one prepared fixed-wavelength spectrum.

StructuralCalculationRequest

Owned application-boundary request for one multiphase structural calculation.

StructuralCalculationResult

Display-ready owned result from a structural calculation request.

StructuralModelInput

Owned sample-physics inputs for one prepared structural model.

StructuralMultiphaseResult

Ordered multiphase structural values and their combined profile.

StructuralPhaseDefinition

Owned crystallographic and scattering data for one structural phase.

Enums

PreparedStructuralModel

One native built-in structural model, monochromatic or fixed-spectrum.

StructuralMultiphaseError

Invalid native multiphase request.

StructuralSpectrumError

Invalid fixed-wavelength structural spectrum request.