Index

A

a (diffBloch.core.dynamical.BlochSystem attribute) Absorption (class in diffBloch.specs) absorption (diffBloch.config.schema.BlochwaveConfig attribute) (diffBloch.engine.forward.RefinementEngine attribute) (diffBloch.observability.ExperimentDeclared attribute) active_structure_factor_indices (diffBloch.engine.forward.RefinementEngine attribute) active_structure_factor_indices() (in module diffBloch.preprocess.scoring) adp (diffBloch.config.schema.TrainableConfig attribute) (diffBloch.engine.refine.TrainableSpec attribute) (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute) adp_constraints (diffBloch.params.ConstraintSpec attribute) adp_kind (diffBloch.params.ConstraintSpec attribute) AdpConstraint (in module diffBloch.core.constraints) AdpConstraints (in module diffBloch.core.constraints) AdpKind (in module diffBloch.params) AdpRecord (class in diffBloch.io) (class in diffBloch.io.record) align() (in module diffBloch.core.products) AlignedIntensities (class in diffBloch.core.products) alignment (diffBloch.engine.plan.CoupledOrientationPlan attribute) (diffBloch.engine.plan.OrientationPlan attribute) AlignmentPlan (class in diffBloch.core.products)

all() (diffBloch.engine.refine.AtomSelection class method) alphas (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) (diffBloch.observability.ThicknessProfile attribute) amplitudes (diffBloch.core.products.BlochSolution attribute) ApparentThicknessNetwork (class in diffBloch.specs) apply() (diffBloch.engine.constraints.ConstraintTransform method) (diffBloch.engine.constraints.HydrogenRiding method) apply_adp_constraints() (in module diffBloch.core.constraints) apply_symmetry_projection() (in module diffBloch.core.constraints) artifact_hash_for() (in module diffBloch.config.manifest) ArtifactHash (class in diffBloch.config.manifest) artifacts (diffBloch.engine.forward.ModelRefinementResult attribute) (diffBloch.observability.RefinementOutputsWritten attribute) as_step() (in module diffBloch.preprocess.pipeline) assert_grid_covers_coupling() (in module diffBloch.specs) asu_indices (diffBloch.core.symmetry.AsuExpansionPlan attribute) (diffBloch.core.symmetry.ExpandedAsu attribute) asu_plan (diffBloch.engine.forward.RefinementEngine attribute) (diffBloch.preprocess.experiment.RefinementSetup attribute) asu_positions (diffBloch.params.RefinableParams attribute) AsuExpansionPlan (class in diffBloch.core.symmetry) AtomSelection (class in diffBloch.engine.refine) authoritative_cell (diffBloch.config.manifest.PreprocessLock attribute)

B

beam_difference_indices (diffBloch.core.dynamical.StructureFactorGather attribute) beam_hkl (diffBloch.core.products.BlochSolution attribute) (diffBloch.engine.plan.CoupledOrientationPlan attribute) (diffBloch.engine.plan.OrientationPlan attribute) (diffBloch.preprocess.plan.CandidatePlan attribute) beam_plans (diffBloch.engine.plan.OrientationPlan attribute) BeamPlan (class in diffBloch.core.dynamical) BeamPlanBatch (class in diffBloch.core.dynamical) BeamSelection (class in diffBloch.specs) best_loss (diffBloch.engine.forward.ModelRefinementResult property) (diffBloch.engine.refine.RefinementResult property) (diffBloch.observability.RefinementCompleted attribute) best_model (diffBloch.engine.forward.ModelRefinementResult attribute) best_params (diffBloch.engine.forward.ModelRefinementResult property) (diffBloch.engine.refine.RefinementResult attribute) best_step (diffBloch.engine.forward.ModelRefinementResult attribute) (diffBloch.engine.refine.RefinementResult attribute) (diffBloch.observability.RefinementCompleted attribute) betas (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) BlochSolution (class in diffBloch.core.products)

BlochSystem (class in diffBloch.core.dynamical) blochwave (diffBloch.config.schema.ExperimentConfig attribute) BlochwaveConfig (class in diffBloch.config.schema) BondLengthPenalty (class in diffBloch.engine.penalties) buffer_size (diffBloch.core.dynamical.StructureFactorGather attribute) build() (diffBloch.engine.plan.CoupledOrientationPlan class method) (diffBloch.engine.plan.OrientationPlan class method) build_alignment_plan() (in module diffBloch.core.products) build_asu_expansion_plan() (in module diffBloch.core.symmetry) build_beam_plan() (in module diffBloch.core.dynamical) build_bloch_system() (in module diffBloch.core.dynamical) build_bloch_systems() (in module diffBloch.core.dynamical) build_coupling_segments() (in module diffBloch.preprocess.coupling) build_engine() (in module diffBloch.preprocess.scoring) build_orientation_plans() (in module diffBloch.preprocess.steps.beams) build_refinement_model() (in module diffBloch.engine.forward) build_refinement_problem() (in module diffBloch.engine.forward) build_structure_factor_gather() (in module diffBloch.core.dynamical) busing_levy_matrix() (in module diffBloch.preprocess.orientation) bytes (diffBloch.config.manifest.ArtifactHash attribute) (diffBloch.config.manifest.InputLock attribute)

C

calculated (diffBloch.core.products.AlignedIntensities attribute) candidate (diffBloch.observability.ConvergenceTrial attribute) candidate_asu_index (diffBloch.core.symmetry.DuplicateSite attribute) candidate_score (diffBloch.observability.ThicknessOptimized attribute) candidate_symop_index (diffBloch.core.symmetry.DuplicateSite attribute) candidate_thicknesses (diffBloch.observability.ThicknessOptimized attribute) CandidatePlan (class in diffBloch.preprocess.plan) cartesian_adp_to_star() (in module diffBloch.core.adp) cell (diffBloch.engine.plan.StructureFactorGrid attribute) cell_matrix_from_parameters() (in module diffBloch.core.crystal) cell_parameters (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute) (diffBloch.preprocess.experiment.RefinementSetup attribute) cell_parameters_su (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute) cell_volume (diffBloch.engine.plan.StructureFactorGrid attribute) cell_volume() (in module diffBloch.core.crystal) CellParameters (in module diffBloch.config.manifest) channel (diffBloch.io.ParseDiagnostic attribute) (diffBloch.observability.ConvergencePassStarted attribute) (diffBloch.observability.ConvergenceSweepStarted attribute) (diffBloch.observability.ConvergenceTrial property) (diffBloch.observability.CouplingSummary attribute) (diffBloch.observability.DeviceSelected attribute) (diffBloch.observability.Event property) (diffBloch.observability.ExperimentDeclared attribute) (diffBloch.observability.InferenceCompleted attribute) (diffBloch.observability.ObjectiveManifest attribute) (diffBloch.observability.OrientationOptimizationStarted attribute) (diffBloch.observability.OrientationOptimizationSummary attribute) (diffBloch.observability.OrientationOptimized attribute) (diffBloch.observability.PlanSeeded attribute) (diffBloch.observability.PlanStepCompleted attribute) (diffBloch.observability.RefinedRotationMetrics attribute) (diffBloch.observability.RefinementCompleted attribute) (diffBloch.observability.RefinementOrientationStep attribute) (diffBloch.observability.RefinementOutputsWritten attribute) (diffBloch.observability.RefinementStarted attribute) (diffBloch.observability.RefinementStep attribute) (diffBloch.observability.RotationCoupling attribute) (diffBloch.observability.RotationScored attribute) (diffBloch.observability.ThicknessOptimizationStarted attribute) (diffBloch.observability.ThicknessOptimized attribute) (diffBloch.observability.ThicknessProfile property)

checkpoint_activations (diffBloch.engine.forward.RefinementEngine attribute) cholesky_adp() (in module diffBloch.core.adp) cholesky_raw_from_adp() (in module diffBloch.core.adp) cif_adp_to_star() (in module diffBloch.core.adp) code (diffBloch.io.ParseDiagnostic attribute) code_version (diffBloch.config.manifest.PreprocessLock attribute) (diffBloch.config.manifest.RefinementLock attribute) code_version() (in module diffBloch.config.manifest) combined (diffBloch.preprocess.experiment.PlanSplit property) CometLogger (class in diffBloch.app.loggers.comet) component_params (diffBloch.engine.forward.RefinementModel attribute) components (diffBloch.engine.forward.RefinementModel attribute) (diffBloch.engine.refine.ObjectiveValue attribute) (diffBloch.observability.ObjectiveManifest attribute) (diffBloch.observability.RefinementStep attribute) config_digest (diffBloch.config.manifest.PreprocessLock attribute) ConsoleLogger (class in diffBloch.app.loggers) constrain() (in module diffBloch.params) constraints (diffBloch.engine.forward.StructureComponent attribute) (diffBloch.observability.ObjectiveManifest attribute) ConstraintSpec (class in diffBloch.params) ConstraintTransform (class in diffBloch.engine.constraints) contribution (diffBloch.engine.refine.ObjectiveComponent property) control (diffBloch.observability.ConvergenceSweepStarted attribute) (diffBloch.observability.ConvergenceTrial attribute) converge_beams() (in module diffBloch.preprocess.steps.convergence) converge_experiment() (in module diffBloch.app.program) converge_numerics() (in module diffBloch.preprocess.driver) converge_sampling() (in module diffBloch.preprocess.steps.convergence) converge_scalar() (in module diffBloch.preprocess.steps.convergence) ConvergenceCheck (in module diffBloch.preprocess.pipeline) ConvergencePassStarted (class in diffBloch.observability) ConvergenceState (class in diffBloch.preprocess.driver) ConvergenceSweepStarted (class in diffBloch.observability) ConvergenceTest (class in diffBloch.specs) ConvergenceTolerance (class in diffBloch.specs) ConvergenceTrial (class in diffBloch.observability) couple_beams() (in module diffBloch.preprocess.steps.coupling) CoupledOrientationPlan (class in diffBloch.engine.plan) coupling_mode (diffBloch.config.schema.BlochwaveConfig attribute) coupling_stats() (in module diffBloch.preprocess.plan) CouplingSummary (class in diffBloch.observability) cover (diffBloch.engine.plan.SegmentPlan attribute) cover_beams() (in module diffBloch.preprocess.steps.coverage) covered_tilt_indices (diffBloch.preprocess.coupling.Segment attribute) criterion (diffBloch.engine.penalties.BondLengthPenalty attribute) CSVLogger (class in diffBloch.app.loggers) cuda_available (diffBloch.observability.DeviceSelected attribute)

D

data_collection_geometry (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) dataset_checkpoint_stem() (in module diffBloch.config.schema) dataset_config_digest() (in module diffBloch.config.manifest) DatasetSetup (class in diffBloch.preprocess.experiment) DataSplitConfig (class in diffBloch.config.schema) debye_waller_factor() (in module diffBloch.core.scattering) details (diffBloch.io.ParseDiagnostic attribute) Device (in module diffBloch.params) DeviceSelected (class in diffBloch.observability) diagnostics (diffBloch.engine.refine.ObjectiveValue attribute) (diffBloch.io.ParsedInput attribute) diagonal (diffBloch.core.dynamical.BeamPlan attribute) (diffBloch.core.dynamical.BeamPlanBatch attribute) diagonal_projection() (in module diffBloch.core.constraints) diff_loss (diffBloch.observability.RefinementOrientationStep attribute) (diffBloch.observability.RefinementStep attribute) diffBloch.app.cli module diffBloch.app.loggers module diffBloch.app.loggers.comet module diffBloch.app.loggers.wandb module diffBloch.app.program module diffBloch.config.manifest module diffBloch.config.schema module diffBloch.core.adp module diffBloch.core.constraints module diffBloch.core.crystal module diffBloch.core.dynamical module diffBloch.core.losses module diffBloch.core.products module diffBloch.core.reciprocal module diffBloch.core.scattering module diffBloch.core.solver module diffBloch.core.symmetry module diffBloch.engine.constraints module diffBloch.engine.forward module diffBloch.engine.losses module diffBloch.engine.penalties module

diffBloch.engine.plan module diffBloch.engine.refine module diffBloch.io module diffBloch.io.cif module diffBloch.io.pets module diffBloch.io.record module diffBloch.observability module diffBloch.params module diffBloch.preprocess.coupling module diffBloch.preprocess.driver module diffBloch.preprocess.experiment module diffBloch.preprocess.inference module diffBloch.preprocess.orientation module diffBloch.preprocess.pipeline module diffBloch.preprocess.plan module diffBloch.preprocess.scoring module diffBloch.preprocess.serialize module diffBloch.preprocess.steps.beams module diffBloch.preprocess.steps.convergence module diffBloch.preprocess.steps.coupling module diffBloch.preprocess.steps.coverage module diffBloch.preprocess.steps.optimize_orientation module diffBloch.preprocess.steps.optimize_thickness module diffBloch.preprocess.steps.rocking_curve module diffBloch.specs module dsg (diffBloch.config.schema.BlochwaveConfig attribute) (diffBloch.observability.ExperimentDeclared attribute) (diffBloch.specs.BeamSelection attribute) dstar_max (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) duplicate_sites (diffBloch.core.symmetry.AsuExpansionPlan attribute) DuplicatePolicy (in module diffBloch.core.symmetry) DuplicateSite (class in diffBloch.core.symmetry)

E

EarlyAbortLogger (class in diffBloch.app.loggers) element_exclude (diffBloch.engine.refine.AtomSelection attribute) element_include (diffBloch.engine.refine.AtomSelection attribute) enabled (diffBloch.config.schema.ThicknessNNConfig attribute) (diffBloch.specs.Absorption attribute) (diffBloch.specs.ApparentThicknessNetwork attribute) energy (diffBloch.engine.plan.CoupledOrientationPlan attribute) (diffBloch.engine.plan.OrientationPlan attribute) (diffBloch.preprocess.experiment.DatasetSetup attribute) (diffBloch.preprocess.plan.CandidatePlan attribute) energy2sigma() (in module diffBloch.core.dynamical) energy2wavelength() (in module diffBloch.core.dynamical) equivalent_isotropic_adp() (in module diffBloch.core.adp) Event (class in diffBloch.observability) events (diffBloch.observability.RecordingLogger attribute) excitation_errors() (in module diffBloch.core.dynamical)

exclude_elements() (diffBloch.engine.refine.AtomSelection class method) existing_asu_index (diffBloch.core.symmetry.DuplicateSite attribute) existing_symop_index (diffBloch.core.symmetry.DuplicateSite attribute) exp_data (diffBloch.config.schema.Inputs attribute) expand_asu() (in module diffBloch.core.symmetry) ExpandedAsu (class in diffBloch.core.symmetry) experiment (diffBloch.app.loggers.comet.CometLogger attribute) experimental_data (diffBloch.config.manifest.ExperimentLock attribute) (diffBloch.config.manifest.PreprocessLock attribute) (diffBloch.observability.ExperimentDeclared attribute) ExperimentalRecord (class in diffBloch.io) (class in diffBloch.io.record) ExperimentConfig (class in diffBloch.config.schema) ExperimentDeclared (class in diffBloch.observability) ExperimentLock (class in diffBloch.config.manifest) ExperimentSetup (class in diffBloch.preprocess.experiment)

F

f_tolerance (diffBloch.config.schema.NelderMeadOptimizationConfig attribute) (diffBloch.specs.NelderMeadSearch attribute) fgb() (diffBloch.engine.forward.RefinementEngine method) FitAbortedError fixed_n_segments (diffBloch.config.schema.BlochwaveConfig attribute) (diffBloch.specs.UnionCoupling attribute) Fork (class in diffBloch.preprocess.pipeline) fork() (in module diffBloch.preprocess.pipeline) form (diffBloch.config.schema.ThicknessNNConfig attribute) (diffBloch.observability.ThicknessProfile attribute) (diffBloch.specs.ApparentThicknessNetwork attribute) format_measurements() (in module diffBloch.app.loggers) forward_context() (diffBloch.engine.forward.ModelComponent method)

ForwardContext (class in diffBloch.engine.forward) frac_positions (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute) frac_positions_su (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute) frac_to_cart (diffBloch.engine.penalties.BondLengthPenalty attribute) FrameSelection (class in diffBloch.specs) from_cell() (diffBloch.engine.plan.StructureFactorGrid class method) from_cell_for_beam_cutoff() (diffBloch.engine.plan.StructureFactorGrid class method) from_experiment() (in module diffBloch.preprocess.experiment) from_experimental_record() (diffBloch.core.products.PatternBatch class method) from_propagation() (diffBloch.core.products.BlochSolution class method) from_structure() (diffBloch.preprocess.experiment.RefinementSetup class method)

G

g_max (diffBloch.config.schema.BlochwaveConfig attribute) (diffBloch.engine.plan.StructureFactorGrid attribute) (diffBloch.observability.ConvergencePassStarted attribute) (diffBloch.preprocess.driver.ConvergenceState attribute) (diffBloch.specs.PerTiltCoupling attribute) (diffBloch.specs.ScoredHklSelection attribute) (diffBloch.specs.UnionCoupling attribute) g_max_step (diffBloch.specs.ConvergenceTest attribute) g_vector_lengths() (in module diffBloch.core.reciprocal) g_vectors() (in module diffBloch.core.reciprocal)

gather (diffBloch.core.dynamical.BeamPlan attribute) (diffBloch.core.dynamical.BeamPlanBatch attribute) gather_structure_factors() (in module diffBloch.core.dynamical) geometry (diffBloch.specs.IntegrationGeometry attribute) gmax_mask() (in module diffBloch.core.reciprocal) goniometer_rotation() (in module diffBloch.preprocess.orientation) gpts (diffBloch.core.dynamical.StructureFactorGather attribute) (diffBloch.engine.plan.StructureFactorGrid attribute) grid (diffBloch.engine.forward.RefinementEngine attribute) grid_source_indices() (in module diffBloch.core.dynamical)

H

h_index (diffBloch.engine.constraints.HydrogenRiding attribute) has_element_filter (diffBloch.engine.refine.AtomSelection property) hexagonal_tilt() (in module diffBloch.preprocess.orientation) history (diffBloch.engine.forward.ModelRefinementResult attribute)

hkl (diffBloch.core.products.AlignmentPlan attribute) (diffBloch.core.products.PatternBatch attribute) (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) HydrogenRiding (class in diffBloch.engine.constraints)

I

ignore_orientations (diffBloch.config.schema.BlochwaveConfig attribute) (diffBloch.specs.OrientationSelection attribute) ignored_rotations (diffBloch.config.manifest.PreprocessLock attribute) (diffBloch.preprocess.experiment.DatasetSetup attribute) include_elements() (diffBloch.engine.refine.AtomSelection class method) index (diffBloch.observability.PlanStepCompleted attribute) (diffBloch.observability.RotationCoupling attribute) (diffBloch.observability.RotationScored attribute) InferenceCompleted (class in diffBloch.observability) InferenceResult (class in diffBloch.preprocess.inference) init_seed (diffBloch.config.schema.ThicknessNNConfig attribute) (diffBloch.specs.ApparentThicknessNetwork attribute) initial (diffBloch.engine.forward.StructureComponent attribute) initial_params() (diffBloch.engine.forward.ModelComponent method) inner (diffBloch.app.loggers.EarlyAbortLogger attribute) input_kind (diffBloch.io.ParseDiagnostic attribute) input_lock_for() (in module diffBloch.config.manifest) InputLock (class in diffBloch.config.manifest) Inputs (class in diffBloch.config.schema) inputs (diffBloch.config.schema.ExperimentConfig attribute) integrate() (diffBloch.core.products.BlochSolution class method)

integrate_batched() (diffBloch.core.products.BlochSolution class method) integrate_rocking_curve() (in module diffBloch.preprocess.steps.rocking_curve) integration (diffBloch.preprocess.experiment.DatasetSetup attribute) (diffBloch.preprocess.experiment.ExperimentSetup attribute) (diffBloch.specs.BeamSelection attribute) (diffBloch.specs.RockingCurve attribute) integration_semiangle (diffBloch.io.ExperimentalRecord property) (diffBloch.io.record.ExperimentalRecord property) integration_semiangles (diffBloch.observability.ExperimentDeclared attribute) IntegrationGeometry (class in diffBloch.specs) intensities (diffBloch.core.products.BlochSolution attribute) (diffBloch.core.products.PatternBatch attribute) (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) intensities() (in module diffBloch.core.products) is_validation (diffBloch.observability.RefinedRotationMetrics attribute) isotropic_adp() (in module diffBloch.core.adp) isotropic_displacements_only (diffBloch.config.schema.Inputs attribute) iterate_until() (in module diffBloch.preprocess.pipeline) iteration (diffBloch.observability.RefinementOrientationStep attribute) (diffBloch.observability.RefinementStep attribute)

K

k_n (diffBloch.core.dynamical.BeamPlan attribute) (diffBloch.core.dynamical.BeamPlanBatch attribute) (diffBloch.core.dynamical.BlochSystem attribute) key (diffBloch.engine.forward.ModelComponent property)

kind (diffBloch.io.AdpRecord attribute) (diffBloch.io.record.AdpRecord attribute) klar (diffBloch.specs.ScoredHklSelection attribute) klar_beam_mask() (in module diffBloch.preprocess.steps.beams)

L

l1() (in module diffBloch.core.losses) l1_loss() (in module diffBloch.engine.losses) label (diffBloch.observability.ThicknessProfile attribute) labels (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute) learning_rate (diffBloch.observability.ExperimentDeclared attribute) level (diffBloch.app.loggers.ConsoleLogger attribute) load_config() (in module diffBloch.config.schema) load_experiment() (in module diffBloch.config.manifest) load_hydrogens (diffBloch.config.schema.Inputs attribute)

lobato_form_factors() (in module diffBloch.core.scattering) Logger (class in diffBloch.observability) loggers (diffBloch.observability.MultiLogger attribute) loss (diffBloch.engine.forward.RefinementEngine attribute) (diffBloch.observability.RefinementStep attribute) loss_metrics (diffBloch.config.schema.ExperimentConfig attribute) losses (diffBloch.engine.forward.ModelRefinementResult attribute) (diffBloch.engine.refine.RefinementResult attribute) LossFn (in module diffBloch.engine.forward) LossMetricsConfig (class in diffBloch.config.schema) lr (diffBloch.config.schema.OptimizerConfig attribute)

M

main() (in module diffBloch.app.cli) make_hkl_grid() (in module diffBloch.core.reciprocal) mask (diffBloch.core.dynamical.BeamPlan attribute) (diffBloch.core.dynamical.BeamPlanBatch attribute) (diffBloch.core.dynamical.BlochSystem attribute) max_batch (diffBloch.engine.forward.RefinementEngine attribute) max_beams_per_segment (diffBloch.observability.RotationCoupling attribute) max_iterations (diffBloch.config.schema.NelderMeadOptimizationConfig attribute) (diffBloch.specs.ConvergenceTolerance attribute) (diffBloch.specs.NelderMeadSearch attribute) max_passes (diffBloch.observability.OrientationOptimizationSummary attribute) max_thickness (diffBloch.config.schema.ThicknessNNConfig attribute) (diffBloch.config.schema.ThicknessOptimizationConfig attribute) (diffBloch.observability.ThicknessProfile attribute) (diffBloch.specs.ApparentThicknessNetwork attribute) (diffBloch.specs.ThicknessGrid attribute) max_tilts_per_segment (diffBloch.observability.RotationCoupling attribute) maximize_scalar() (in module diffBloch.preprocess.steps.coverage) mean_plan_thickness() (in module diffBloch.engine.plan) mean_r_obs (diffBloch.observability.InferenceCompleted attribute) (diffBloch.preprocess.inference.InferenceResult property) mean_score (diffBloch.observability.OrientationOptimizationSummary attribute) mean_thickness_by_dataset (diffBloch.config.schema.SampleConfig attribute) mean_wr2 (diffBloch.preprocess.inference.InferenceResult property) measurements (diffBloch.io.ParseDiagnostic property) (diffBloch.observability.ConvergencePassStarted property) (diffBloch.observability.ConvergenceSweepStarted property) (diffBloch.observability.ConvergenceTrial property) (diffBloch.observability.CouplingSummary attribute) (diffBloch.observability.DeviceSelected property) (diffBloch.observability.Event property) (diffBloch.observability.ExperimentDeclared property) (diffBloch.observability.InferenceCompleted property) (diffBloch.observability.ObjectiveManifest property) (diffBloch.observability.OrientationOptimizationStarted property) (diffBloch.observability.OrientationOptimizationSummary property) (diffBloch.observability.OrientationOptimized property) (diffBloch.observability.PlanSeeded attribute) (diffBloch.observability.PlanStepCompleted attribute) (diffBloch.observability.RefinedRotationMetrics property) (diffBloch.observability.RefinementCompleted property) (diffBloch.observability.RefinementOrientationStep property) (diffBloch.observability.RefinementOutputsWritten property) (diffBloch.observability.RefinementStarted property) (diffBloch.observability.RefinementStep property) (diffBloch.observability.RotationCoupling property) (diffBloch.observability.RotationScored property) (diffBloch.observability.ThicknessOptimizationStarted property) (diffBloch.observability.ThicknessOptimized property) (diffBloch.observability.ThicknessProfile property) media_type (diffBloch.config.manifest.ArtifactHash attribute) memory_safe_max_batch() (in module diffBloch.core.solver) message (diffBloch.io.ParseDiagnostic attribute) method (diffBloch.engine.forward.RefinementEngine attribute) mii (diffBloch.core.dynamical.BeamPlan attribute) (diffBloch.core.dynamical.BeamPlanBatch attribute) (diffBloch.core.dynamical.BlochSystem attribute) mii_factors() (in module diffBloch.core.dynamical) min_observed (diffBloch.specs.FrameSelection attribute) min_thickness (diffBloch.config.schema.ThicknessNNConfig attribute) (diffBloch.config.schema.ThicknessOptimizationConfig attribute) (diffBloch.observability.ThicknessProfile attribute) (diffBloch.specs.ApparentThicknessNetwork attribute) (diffBloch.specs.ThicknessGrid attribute) mode (diffBloch.engine.refine.AtomSelection attribute) model (diffBloch.engine.forward.ModelRefinementResult attribute) model_config (diffBloch.config.manifest.ArtifactHash attribute) (diffBloch.config.manifest.ExperimentLock attribute) (diffBloch.config.manifest.InputLock attribute) (diffBloch.config.manifest.PreprocessLock attribute) (diffBloch.config.manifest.RecipeStep attribute) (diffBloch.config.manifest.RefinementLock attribute) (diffBloch.config.schema.BlochwaveConfig attribute) (diffBloch.config.schema.DataSplitConfig attribute) (diffBloch.config.schema.ExperimentConfig attribute) (diffBloch.config.schema.Inputs attribute) (diffBloch.config.schema.LossMetricsConfig attribute) (diffBloch.config.schema.NelderMeadOptimizationConfig attribute) (diffBloch.config.schema.OptimizerConfig attribute) (diffBloch.config.schema.OrientationOptimizationConfig attribute) (diffBloch.config.schema.PreprocessConfig attribute) (diffBloch.config.schema.RefinementConfig attribute) (diffBloch.config.schema.SampleConfig attribute) (diffBloch.config.schema.ThicknessNNConfig attribute) (diffBloch.config.schema.ThicknessOptimizationConfig attribute) (diffBloch.config.schema.TrainableConfig attribute) (diffBloch.io.AdpRecord attribute) (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.AdpRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute)

ModelComponent (class in diffBloch.engine.forward) ModelRefinementResult (class in diffBloch.engine.forward) module diffBloch.app.cli diffBloch.app.loggers diffBloch.app.loggers.comet diffBloch.app.loggers.wandb diffBloch.app.program diffBloch.config.manifest diffBloch.config.schema diffBloch.core.adp diffBloch.core.constraints diffBloch.core.crystal diffBloch.core.dynamical diffBloch.core.losses diffBloch.core.products diffBloch.core.reciprocal diffBloch.core.scattering diffBloch.core.solver diffBloch.core.symmetry diffBloch.engine.constraints diffBloch.engine.forward diffBloch.engine.losses diffBloch.engine.penalties diffBloch.engine.plan diffBloch.engine.refine diffBloch.io diffBloch.io.cif diffBloch.io.pets diffBloch.io.record diffBloch.observability diffBloch.params diffBloch.preprocess.coupling diffBloch.preprocess.driver diffBloch.preprocess.experiment diffBloch.preprocess.inference diffBloch.preprocess.orientation diffBloch.preprocess.pipeline diffBloch.preprocess.plan diffBloch.preprocess.scoring diffBloch.preprocess.serialize diffBloch.preprocess.steps.beams diffBloch.preprocess.steps.convergence diffBloch.preprocess.steps.coupling diffBloch.preprocess.steps.coverage diffBloch.preprocess.steps.optimize_orientation diffBloch.preprocess.steps.optimize_thickness diffBloch.preprocess.steps.rocking_curve diffBloch.specs mosaicity (diffBloch.config.schema.BlochwaveConfig attribute) (diffBloch.preprocess.experiment.DatasetSetup attribute) (diffBloch.preprocess.experiment.ExperimentSetup attribute) mosaicity_degrees (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) MosaicSmoothed (class in diffBloch.core.products) mse() (in module diffBloch.core.losses) mse_loss() (in module diffBloch.engine.losses) multi_dataset (diffBloch.config.schema.Inputs attribute) MultiLogger (class in diffBloch.observability)

N

n_asu_sites (diffBloch.core.symmetry.AsuExpansionPlan attribute) n_atoms (diffBloch.io.record.StructureRecord property) (diffBloch.io.StructureRecord property) n_beams (diffBloch.core.dynamical.StructureFactorGather attribute) (diffBloch.observability.RotationScored attribute) (diffBloch.preprocess.inference.RotationInference attribute) n_compared_hkl (diffBloch.observability.ConvergenceTrial attribute) n_coupling_segments (diffBloch.observability.RotationCoupling attribute) n_evaluated (diffBloch.observability.InferenceCompleted attribute) (diffBloch.preprocess.inference.InferenceResult property) n_expanded_sites (diffBloch.core.symmetry.AsuExpansionPlan property) n_matched (diffBloch.engine.forward.RotationMetrics attribute) (diffBloch.observability.RefinedRotationMetrics attribute) n_matched_hkl (diffBloch.observability.OrientationOptimized attribute) n_observed (diffBloch.observability.RotationScored attribute) (diffBloch.preprocess.inference.RotationInference attribute) n_orientations (diffBloch.observability.ConvergencePassStarted attribute) (diffBloch.observability.OrientationOptimizationSummary attribute) n_passes (diffBloch.observability.OrientationOptimized attribute) n_r_obs_evaluated (diffBloch.observability.RefinementStep attribute) n_reflections (diffBloch.io.ExperimentalRecord property) (diffBloch.io.record.ExperimentalRecord property) n_rotations (diffBloch.io.ExperimentalRecord property) (diffBloch.io.record.ExperimentalRecord property) (diffBloch.observability.InferenceCompleted attribute) (diffBloch.observability.RefinementStep attribute) (diffBloch.preprocess.experiment.DatasetSetup attribute) n_steps (diffBloch.config.schema.ThicknessOptimizationConfig attribute) (diffBloch.observability.RefinementCompleted attribute) (diffBloch.specs.ThicknessGrid attribute)

n_symops (diffBloch.io.record.StructureRecord property) (diffBloch.io.StructureRecord property) n_tilts (diffBloch.observability.RotationCoupling attribute) n_trials (diffBloch.observability.OrientationOptimized attribute) n_union_beams (diffBloch.observability.RotationCoupling attribute) n_wr2_evaluated (diffBloch.observability.RefinementStep attribute) name (diffBloch.config.manifest.RecipeStep attribute) (diffBloch.config.schema.ExperimentConfig attribute) (diffBloch.config.schema.OptimizerConfig attribute) (diffBloch.engine.constraints.ConstraintTransform property) (diffBloch.engine.constraints.HydrogenRiding attribute) (diffBloch.engine.penalties.BondLengthPenalty attribute) (diffBloch.engine.refine.PenaltyTerm attribute) (diffBloch.observability.ExperimentDeclared attribute) (diffBloch.observability.ObjectiveTerm attribute) (diffBloch.preprocess.pipeline.StepRecord attribute) namespaced_measurements() (in module diffBloch.app.loggers) nelder_mead (diffBloch.config.schema.OrientationOptimizationConfig attribute) NelderMeadOptimizationConfig (class in diffBloch.config.schema) NelderMeadSearch (class in diffBloch.specs) none() (diffBloch.engine.refine.AtomSelection class method) NullLogger (class in diffBloch.observability) num_passes (diffBloch.specs.ConvergenceTest attribute) num_samples (diffBloch.config.schema.ThicknessNNConfig attribute) (diffBloch.specs.ApparentThicknessNetwork attribute) numbers (diffBloch.core.symmetry.ExpandedAsu attribute) (diffBloch.engine.forward.RefinementEngine attribute) (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute) (diffBloch.preprocess.experiment.RefinementSetup attribute)

O

objective_manifest (diffBloch.engine.forward.ModelRefinementResult attribute) objective_total (diffBloch.observability.RefinementStep attribute) objective_value() (diffBloch.engine.forward.RefinementEngine method) objective_value_model() (diffBloch.engine.forward.RefinementEngine method) ObjectiveComponent (class in diffBloch.engine.refine) ObjectiveManifest (class in diffBloch.observability) ObjectiveTerm (class in diffBloch.observability) ObjectiveValue (class in diffBloch.engine.refine) observed (diffBloch.core.products.AlignedIntensities attribute) occupancies (diffBloch.core.symmetry.ExpandedAsu attribute) (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute) (diffBloch.params.ConstraintSpec attribute) (diffBloch.params.PhysicalState attribute) occupancies_su (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute) occupancy (diffBloch.config.schema.TrainableConfig attribute) (diffBloch.engine.refine.TrainableSpec attribute) occupancy_raw (diffBloch.params.RefinableParams attribute) offset (diffBloch.engine.constraints.HydrogenRiding attribute) omegas (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) optimal_scale() (in module diffBloch.core.losses)

optimize_orientation (diffBloch.config.schema.PreprocessConfig attribute) optimize_orientation() (in module diffBloch.preprocess.steps.optimize_orientation) optimize_thickness (diffBloch.config.schema.PreprocessConfig attribute) optimize_thickness() (in module diffBloch.preprocess.steps.optimize_thickness) optimizer (diffBloch.config.schema.RefinementConfig attribute) (diffBloch.observability.ExperimentDeclared attribute) OptimizerConfig (class in diffBloch.config.schema) OptimizerName (in module diffBloch.engine.refine) orientation (diffBloch.config.schema.PreprocessConfig attribute) (diffBloch.engine.plan.CoupledOrientationPlan attribute) (diffBloch.engine.plan.OrientationPlan attribute) (diffBloch.preprocess.plan.CandidatePlan attribute) orientation_basis() (in module diffBloch.core.crystal) (in module diffBloch.preprocess.orientation) orientation_matrices() (in module diffBloch.preprocess.orientation) OrientationOptimizationConfig (class in diffBloch.config.schema) OrientationOptimizationStarted (class in diffBloch.observability) OrientationOptimizationSummary (class in diffBloch.observability) OrientationOptimized (class in diffBloch.observability) OrientationPlan (class in diffBloch.engine.plan) orientations (diffBloch.engine.forward.RefinementEngine attribute) (diffBloch.preprocess.plan.Plan attribute) OrientationSelection (class in diffBloch.specs)

P

pairs (diffBloch.engine.penalties.BondLengthPenalty attribute) params (diffBloch.config.manifest.RecipeStep attribute) (diffBloch.engine.forward.ModelRefinementResult property) (diffBloch.engine.refine.RefinementResult attribute) (diffBloch.preprocess.experiment.RefinementSetup attribute) (diffBloch.preprocess.pipeline.StepRecord attribute) parent_index (diffBloch.engine.constraints.HydrogenRiding attribute) parse_cif_number() (in module diffBloch.io) parse_experimental_block() (in module diffBloch.io) (in module diffBloch.io.pets) parse_structure_block() (in module diffBloch.io) (in module diffBloch.io.cif) ParseDiagnostic (class in diffBloch.io) ParsedInput (class in diffBloch.io) pass_cap (diffBloch.observability.OrientationOptimized attribute) pass_index (diffBloch.observability.ConvergencePassStarted attribute) (diffBloch.observability.ConvergenceSweepStarted attribute) (diffBloch.observability.ConvergenceTrial attribute) path (diffBloch.app.loggers.CSVLogger attribute) (diffBloch.config.manifest.ArtifactHash attribute) patience (diffBloch.app.loggers.EarlyAbortLogger attribute) pattern (diffBloch.engine.plan.CoupledOrientationPlan attribute) (diffBloch.engine.plan.OrientationPlan attribute) (diffBloch.preprocess.plan.CandidatePlan attribute) pattern_index (diffBloch.core.products.AlignmentPlan attribute) PatternBatch (class in diffBloch.core.products) penalize_fewer_reflections (diffBloch.config.schema.NelderMeadOptimizationConfig attribute) (diffBloch.specs.NelderMeadSearch attribute) penalties (diffBloch.engine.forward.RefinementProblem attribute) (diffBloch.observability.ObjectiveManifest attribute) PenaltyTerm (class in diffBloch.engine.refine) per_rotation (diffBloch.app.loggers.ConsoleLogger attribute) (diffBloch.engine.refine.ObjectiveValue attribute) (diffBloch.preprocess.inference.InferenceResult attribute) per_rotation_metrics() (diffBloch.engine.forward.RefinementEngine method) perceive_bond_length_penalty() (in module diffBloch.engine.penalties) perceive_hydrogen_riding() (in module diffBloch.engine.constraints) PerTiltCoupling (class in diffBloch.specs) physical_state() (diffBloch.engine.forward.RefinementEngine method) PhysicalState (class in diffBloch.params)

pipeline() (in module diffBloch.preprocess.pipeline) PlainSum (class in diffBloch.core.products) Plan (class in diffBloch.preprocess.plan) plan (diffBloch.config.manifest.PreprocessLock attribute) (diffBloch.engine.plan.SegmentPlan attribute) (diffBloch.preprocess.experiment.DatasetSetup attribute) plan_coverage() (in module diffBloch.preprocess.steps.coverage) plan_lock_sha256s (diffBloch.config.manifest.RefinementLock attribute) plans (diffBloch.preprocess.experiment.ExperimentSetup attribute) PlanSeeded (class in diffBloch.observability) PlanSplit (class in diffBloch.preprocess.experiment) PlanStep (in module diffBloch.preprocess.pipeline) PlanStepCompleted (class in diffBloch.observability) plot (diffBloch.config.schema.ThicknessOptimizationConfig attribute) policy (diffBloch.specs.TrialCoupling attribute) position_offset (diffBloch.params.ConstraintSpec attribute) position_projection (diffBloch.params.ConstraintSpec attribute) positions (diffBloch.config.schema.TrainableConfig attribute) (diffBloch.core.symmetry.ExpandedAsu attribute) (diffBloch.engine.refine.TrainableSpec attribute) (diffBloch.params.PhysicalState attribute) positions_and_adp() (diffBloch.engine.refine.TrainableSpec class method) positive() (in module diffBloch.core.constraints) precession_angles (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) predicate (diffBloch.preprocess.pipeline.Fork attribute) prefactor (diffBloch.core.dynamical.BeamPlan attribute) (diffBloch.core.dynamical.BeamPlanBatch attribute) preprocess (diffBloch.config.schema.ExperimentConfig attribute) preprocess_experiment() (in module diffBloch.app.program) preprocess_lock_status() (in module diffBloch.config.manifest) PreprocessConfig (class in diffBloch.config.schema) PreprocessLock (class in diffBloch.config.manifest) previous (diffBloch.observability.ConvergenceTrial attribute) profile (diffBloch.engine.forward.RefinementEngine attribute) propagate() (in module diffBloch.core.solver) provenance (diffBloch.preprocess.plan.Plan attribute) psi0 (diffBloch.core.dynamical.BeamPlan attribute) (diffBloch.core.dynamical.BeamPlanBatch attribute) (diffBloch.core.dynamical.BlochSystem attribute)

R

r_factor (diffBloch.observability.ConvergenceTrial attribute) r_factor_threshold (diffBloch.observability.ConvergencePassStarted attribute) (diffBloch.specs.ConvergenceTolerance attribute) r_obs (diffBloch.engine.forward.RotationMetrics attribute) (diffBloch.observability.RefinedRotationMetrics attribute) (diffBloch.observability.RefinementOrientationStep attribute) (diffBloch.observability.RefinementStep attribute) (diffBloch.observability.RotationScored attribute) (diffBloch.preprocess.inference.RotationInference attribute) ravel_hkl() (in module diffBloch.core.reciprocal) raw (diffBloch.engine.refine.ObjectiveComponent attribute) rbragg() (in module diffBloch.core.losses) rbragg_loss() (in module diffBloch.engine.losses) read_experimental_data() (in module diffBloch.io) (in module diffBloch.io.pets) read_experimental_data_with_diagnostics() (in module diffBloch.io) (in module diffBloch.io.pets) read_plan() (in module diffBloch.preprocess.serialize) read_preprocess_lock() (in module diffBloch.config.manifest) read_refinement_lock() (in module diffBloch.config.manifest) read_structure() (in module diffBloch.io) (in module diffBloch.io.cif) read_structure_with_diagnostics() (in module diffBloch.io) (in module diffBloch.io.cif) recipe (diffBloch.config.manifest.PreprocessLock attribute) RecipeStep (class in diffBloch.config.manifest) reciprocal_basis (diffBloch.engine.plan.StructureFactorGrid attribute) (diffBloch.params.ConstraintSpec attribute) reciprocal_cell() (in module diffBloch.core.crystal) reciprocal_space_gpts() (in module diffBloch.core.reciprocal) record (diffBloch.io.ParsedInput attribute) (diffBloch.preprocess.pipeline.Step attribute) RecordingLogger (class in diffBloch.observability) reduce_tilts() (in module diffBloch.core.products) ref (diffBloch.config.manifest.InputLock attribute) RefinableParams (class in diffBloch.params) refine_experiment() (in module diffBloch.app.program) refined_parameters (diffBloch.config.manifest.RefinementLock attribute) refined_structure (diffBloch.config.manifest.RefinementLock attribute) RefinedRotationMetrics (class in diffBloch.observability) refinement (diffBloch.config.schema.ExperimentConfig attribute) (diffBloch.preprocess.experiment.ExperimentSetup attribute) refinement_config_digest (diffBloch.config.manifest.RefinementLock attribute) refinement_config_digest() (in module diffBloch.config.manifest) refinement_metrics() (diffBloch.engine.forward.RefinementEngine method) RefinementCompleted (class in diffBloch.observability) RefinementConfig (class in diffBloch.config.schema) RefinementEngine (class in diffBloch.engine.forward) RefinementLock (class in diffBloch.config.manifest) RefinementModel (class in diffBloch.engine.forward) RefinementOrientationStep (class in diffBloch.observability) RefinementOutputsWritten (class in diffBloch.observability) RefinementProblem (class in diffBloch.engine.forward) RefinementResult (class in diffBloch.engine.refine) RefinementSetup (class in diffBloch.preprocess.experiment) RefinementStarted (class in diffBloch.observability)

RefinementStep (class in diffBloch.observability) reflection_condition() (in module diffBloch.core.crystal) reflection_counts (diffBloch.engine.forward.ModelRefinementResult attribute) (diffBloch.observability.RefinementCompleted attribute) reflection_zone_axis_ids (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) report() (diffBloch.app.loggers.comet.CometLogger method) (diffBloch.app.loggers.ConsoleLogger method) (diffBloch.app.loggers.CSVLogger method) (diffBloch.app.loggers.EarlyAbortLogger method) (diffBloch.app.loggers.wandb.WandbLogger method) (diffBloch.observability.Logger method) (diffBloch.observability.MultiLogger method) (diffBloch.observability.NullLogger method) (diffBloch.observability.RecordingLogger method) requested (diffBloch.observability.DeviceSelected attribute) require_built_plans() (in module diffBloch.preprocess.plan) require_candidate_plans() (in module diffBloch.preprocess.plan) require_orientation_plans() (in module diffBloch.preprocess.plan) residual (diffBloch.config.schema.LossMetricsConfig attribute) (diffBloch.observability.OrientationOptimizationSummary attribute) (diffBloch.observability.OrientationOptimized attribute) (diffBloch.observability.ThicknessOptimized attribute) residual_label() (in module diffBloch.app.loggers) resolve() (diffBloch.preprocess.pipeline.Fork method) resolve_dataset_mosaicity() (in module diffBloch.preprocess.experiment) resolve_dataset_orientations() (in module diffBloch.preprocess.experiment) resolve_recipe() (in module diffBloch.preprocess.pipeline) robs_scores() (in module diffBloch.engine.losses) rocking_curve_sampling (diffBloch.config.schema.BlochwaveConfig attribute) (diffBloch.observability.ExperimentDeclared attribute) rocking_curve_tilts() (in module diffBloch.preprocess.orientation) RockingCurve (class in diffBloch.specs) rotation_axis_correction() (in module diffBloch.preprocess.orientation) rotation_axis_position_degrees (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) rotation_index (diffBloch.core.products.PatternBatch attribute) (diffBloch.engine.forward.RotationMetrics attribute) (diffBloch.observability.OrientationOptimized attribute) (diffBloch.observability.RefinedRotationMetrics attribute) (diffBloch.observability.RefinementOrientationStep attribute) (diffBloch.observability.ThicknessOptimized attribute) rotation_indices (diffBloch.observability.ThicknessProfile attribute) RotationCoupling (class in diffBloch.observability) RotationInference (class in diffBloch.preprocess.inference) RotationMetrics (class in diffBloch.engine.forward) rotations (diffBloch.core.symmetry.AsuExpansionPlan attribute) RotationScored (class in diffBloch.observability) rsg (diffBloch.config.schema.BlochwaveConfig attribute) (diffBloch.observability.ExperimentDeclared attribute) (diffBloch.specs.BeamSelection attribute) run (diffBloch.preprocess.pipeline.Step attribute) run_convergence() (in module diffBloch.preprocess.driver) run_experiment() (in module diffBloch.app.program) run_inference() (in module diffBloch.preprocess.inference) run_refinement() (in module diffBloch.engine.refine) run_refinement_model() (in module diffBloch.engine.forward)

S

sample (diffBloch.config.schema.ExperimentConfig attribute) sample_thickness (diffBloch.config.schema.ThicknessNNConfig attribute) (diffBloch.specs.ApparentThicknessNetwork attribute) SampleConfig (class in diffBloch.config.schema) samples (diffBloch.core.products.MosaicSmoothed attribute) sampling (diffBloch.specs.RockingCurve attribute) scales (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) score (diffBloch.observability.OrientationOptimized attribute) (diffBloch.observability.ThicknessOptimized attribute) score_orientation() (diffBloch.engine.forward.RefinementEngine method) score_orientation_per_thickness() (diffBloch.engine.forward.RefinementEngine method) score_orientations() (in module diffBloch.preprocess.scoring) scored (diffBloch.specs.TrialCoupling attribute) ScoredHklSelection (class in diffBloch.specs) scores() (diffBloch.engine.forward.RefinementEngine method) ScoresFn (in module diffBloch.engine.forward) seed() (diffBloch.preprocess.plan.CandidatePlan class method) seed_beam_hkl() (in module diffBloch.preprocess.experiment) seed_thicknesses_by_dataset (diffBloch.observability.ExperimentDeclared attribute) seed_thicknesses_for() (diffBloch.config.schema.SampleConfig method) Segment (class in diffBloch.preprocess.coupling) SegmentPlan (class in diffBloch.engine.plan) segments (diffBloch.engine.plan.CoupledOrientationPlan attribute) select_beams() (in module diffBloch.preprocess.steps.beams) selected (diffBloch.observability.DeviceSelected attribute) selection (diffBloch.observability.RefinementCompleted attribute) selection_losses (diffBloch.engine.forward.ModelRefinementResult attribute) selects_any (diffBloch.engine.refine.AtomSelection property) semiangle (diffBloch.specs.IntegrationGeometry attribute) setup_datasets() (in module diffBloch.preprocess.experiment) sg_max (diffBloch.config.schema.BlochwaveConfig attribute) (diffBloch.observability.ConvergencePassStarted attribute) (diffBloch.observability.ExperimentDeclared attribute) (diffBloch.preprocess.driver.ConvergenceState attribute) (diffBloch.specs.PerTiltCoupling attribute) (diffBloch.specs.UnionCoupling attribute) sg_max_step (diffBloch.specs.ConvergenceTest attribute) sha256 (diffBloch.config.manifest.ArtifactHash attribute) (diffBloch.config.manifest.InputLock attribute) sha256_file() (in module diffBloch.config.manifest) sigma_angstrom (diffBloch.engine.penalties.BondLengthPenalty attribute) sigmas (diffBloch.core.products.AlignedIntensities attribute) (diffBloch.core.products.PatternBatch attribute) (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) simulate() (diffBloch.engine.forward.RefinementEngine method) simulation_converged() (in module diffBloch.preprocess.steps.convergence) simulation_rfactor() (in module diffBloch.preprocess.steps.convergence) snap_to_standard_energy() (in module diffBloch.core.dynamical) solution_index (diffBloch.core.products.AlignmentPlan attribute) solve_g_max (diffBloch.observability.ExperimentDeclared attribute) solver (diffBloch.config.schema.BlochwaveConfig attribute) SolverMethod (in module diffBloch.core.solver) source_path (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.ParseDiagnostic attribute) (diffBloch.io.record.ExperimentalRecord attribute) (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute) spacegroup_hm (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute) spacegroup_number (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute) spec (diffBloch.engine.forward.RefinementEngine attribute) (diffBloch.preprocess.experiment.RefinementSetup attribute) spec_to_params() (in module diffBloch.preprocess.pipeline) split (diffBloch.config.schema.RefinementConfig attribute)

stack_beam_plans() (in module diffBloch.core.dynamical) stage_order (diffBloch.config.schema.PreprocessConfig attribute) stateful_pipeline() (in module diffBloch.preprocess.pipeline) stateful_plan_step() (in module diffBloch.preprocess.pipeline) StatefulPlanStep (in module diffBloch.preprocess.pipeline) StateInitializer (in module diffBloch.preprocess.pipeline) Step (class in diffBloch.preprocess.pipeline) step (diffBloch.io.ParseDiagnostic property) (diffBloch.observability.ConvergencePassStarted property) (diffBloch.observability.ConvergenceSweepStarted property) (diffBloch.observability.ConvergenceTrial property) (diffBloch.observability.CouplingSummary property) (diffBloch.observability.DeviceSelected property) (diffBloch.observability.Event property) (diffBloch.observability.ExperimentDeclared property) (diffBloch.observability.InferenceCompleted property) (diffBloch.observability.ObjectiveManifest property) (diffBloch.observability.OrientationOptimizationStarted property) (diffBloch.observability.OrientationOptimizationSummary property) (diffBloch.observability.OrientationOptimized property) (diffBloch.observability.PlanSeeded property) (diffBloch.observability.PlanStepCompleted property) (diffBloch.observability.RefinedRotationMetrics property) (diffBloch.observability.RefinementCompleted property) (diffBloch.observability.RefinementOrientationStep property) (diffBloch.observability.RefinementOutputsWritten property) (diffBloch.observability.RefinementStarted property) (diffBloch.observability.RefinementStep property) (diffBloch.observability.RotationCoupling property) (diffBloch.observability.RotationScored property) (diffBloch.observability.ThicknessOptimizationStarted property) (diffBloch.observability.ThicknessOptimized property) (diffBloch.observability.ThicknessProfile property) step_records() (in module diffBloch.preprocess.pipeline) step_size (diffBloch.config.schema.NelderMeadOptimizationConfig attribute) (diffBloch.specs.NelderMeadSearch attribute) StepRecord (class in diffBloch.preprocess.pipeline) steps (diffBloch.config.schema.RefinementConfig attribute) (diffBloch.observability.ExperimentDeclared attribute) structure (diffBloch.config.manifest.ExperimentLock attribute) (diffBloch.config.manifest.PreprocessLock attribute) (diffBloch.config.schema.Inputs attribute) (diffBloch.engine.forward.RefinementModel attribute) (diffBloch.observability.ExperimentDeclared attribute) (diffBloch.observability.RefinementOutputsWritten attribute) structure_factor_cutoff() (in module diffBloch.core.scattering) structure_factor_grid (diffBloch.preprocess.plan.Plan attribute) structure_factor_hkl (diffBloch.engine.plan.StructureFactorGrid attribute) structure_factor_indices (diffBloch.core.dynamical.StructureFactorGather attribute) structure_factor_values() (diffBloch.engine.forward.RefinementEngine method) structure_factors() (in module diffBloch.core.scattering) structure_matrix() (in module diffBloch.core.dynamical) structure_matrix_prefactor() (in module diffBloch.core.dynamical) StructureComponent (class in diffBloch.engine.forward) StructureFactorCutoff (in module diffBloch.core.scattering) StructureFactorGather (class in diffBloch.core.dynamical) StructureFactorGrid (class in diffBloch.engine.plan) StructureRecord (class in diffBloch.io) (class in diffBloch.io.record) summarize_plan() (in module diffBloch.preprocess.plan) symmetry_constraints() (in module diffBloch.io) symop_indices (diffBloch.core.symmetry.AsuExpansionPlan attribute) (diffBloch.core.symmetry.ExpandedAsu attribute) symops_R (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute) symops_t (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute)

T

target_angstrom (diffBloch.engine.penalties.BondLengthPenalty attribute) thickness (diffBloch.config.schema.PreprocessConfig attribute) (diffBloch.engine.forward.ForwardContext attribute) (diffBloch.engine.plan.CoupledOrientationPlan attribute) (diffBloch.engine.plan.OrientationPlan attribute) (diffBloch.observability.ThicknessOptimized attribute) (diffBloch.preprocess.plan.CandidatePlan attribute) thickness_nn (diffBloch.config.schema.RefinementConfig attribute) thicknesses (diffBloch.config.schema.SampleConfig attribute) (diffBloch.core.products.BlochSolution attribute) (diffBloch.observability.ThicknessProfile attribute) Thicknesses (in module diffBloch.core.solver) ThicknessGrid (class in diffBloch.specs) ThicknessNNConfig (class in diffBloch.config.schema) ThicknessOptimizationConfig (class in diffBloch.config.schema) ThicknessOptimizationStarted (class in diffBloch.observability) ThicknessOptimized (class in diffBloch.observability) ThicknessProfile (class in diffBloch.observability) tilt_reduction (diffBloch.engine.plan.CoupledOrientationPlan attribute) (diffBloch.engine.plan.OrientationPlan attribute) tilt_steps (diffBloch.observability.ConvergencePassStarted attribute) (diffBloch.preprocess.driver.ConvergenceState attribute) tilt_steps_step (diffBloch.specs.ConvergenceTest attribute) TiltIndependent (class in diffBloch.specs) tilts (diffBloch.engine.plan.CoupledOrientationPlan attribute) (diffBloch.engine.plan.OrientationPlan attribute)

to() (diffBloch.params.RefinableParams method) to_absorption() (diffBloch.config.schema.BlochwaveConfig method) to_beam_selection() (diffBloch.config.schema.BlochwaveConfig method) to_declaration() (diffBloch.config.schema.ExperimentConfig method) to_grid() (diffBloch.config.schema.ThicknessOptimizationConfig method) to_loss() (diffBloch.config.schema.LossMetricsConfig method) to_orientation_selection() (diffBloch.config.schema.BlochwaveConfig method) to_policy() (diffBloch.config.schema.BlochwaveConfig method) to_rocking_curve() (diffBloch.config.schema.BlochwaveConfig method) to_scores() (diffBloch.config.schema.LossMetricsConfig method) to_search() (diffBloch.config.schema.NelderMeadOptimizationConfig method) (diffBloch.config.schema.OrientationOptimizationConfig method) to_spec() (diffBloch.config.schema.ThicknessNNConfig method) (diffBloch.config.schema.TrainableConfig method) total (diffBloch.engine.refine.ObjectiveValue attribute) total_rotations (diffBloch.observability.OrientationOptimizationStarted attribute) (diffBloch.observability.ThicknessOptimizationStarted attribute) total_steps (diffBloch.observability.RefinementStarted attribute) total_trials (diffBloch.observability.OrientationOptimizationSummary attribute) train (diffBloch.preprocess.experiment.PlanSplit attribute) train_test (diffBloch.config.schema.DataSplitConfig attribute) trainable (diffBloch.config.schema.RefinementConfig attribute) TrainableConfig (class in diffBloch.config.schema) TrainableSpec (class in diffBloch.engine.refine) translations (diffBloch.core.symmetry.AsuExpansionPlan attribute) trial_index (diffBloch.observability.ConvergenceTrial attribute) TrialCoupling (class in diffBloch.specs)

U

u0 (diffBloch.engine.plan.CoupledOrientationPlan attribute) (diffBloch.engine.plan.OrientationPlan attribute) (diffBloch.preprocess.plan.CandidatePlan attribute) u_iso (diffBloch.io.AdpRecord attribute) (diffBloch.io.record.AdpRecord attribute) u_iso_raw (diffBloch.params.RefinableParams attribute) u_iso_scale (diffBloch.engine.constraints.HydrogenRiding attribute) u_iso_su (diffBloch.io.AdpRecord attribute) (diffBloch.io.record.AdpRecord attribute) u_matrix() (in module diffBloch.preprocess.orientation) ub_matrix (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) ueq_from_cif_uij() (in module diffBloch.core.adp) uij (diffBloch.core.symmetry.ExpandedAsu attribute) uij_cif (diffBloch.io.AdpRecord attribute) (diffBloch.io.record.AdpRecord attribute) (diffBloch.io.record.StructureRecord property) (diffBloch.io.StructureRecord property) uij_cif_su (diffBloch.io.AdpRecord attribute) (diffBloch.io.record.AdpRecord attribute)

uij_raw (diffBloch.params.RefinableParams attribute) uij_star (diffBloch.params.PhysicalState attribute) union_adaptive (diffBloch.config.schema.BlochwaveConfig attribute) (diffBloch.specs.UnionCoupling attribute) union_beam_index (diffBloch.engine.plan.SegmentPlan attribute) union_hkl (diffBloch.preprocess.coupling.Segment attribute) union_max_new_beams_pct (diffBloch.config.schema.BlochwaveConfig attribute) (diffBloch.specs.UnionCoupling attribute) UnionCoupling (class in diffBloch.specs) unique_hkl_count() (in module diffBloch.preprocess.plan) unique_matched_hkl (diffBloch.observability.OrientationOptimizationSummary attribute) unique_observed_hkl (diffBloch.observability.OrientationOptimizationSummary attribute) unique_strong_hkl (diffBloch.observability.OrientationOptimizationSummary attribute) unit_cell (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) (diffBloch.io.record.StructureRecord attribute) (diffBloch.io.StructureRecord attribute) unit_interval() (in module diffBloch.core.constraints)

V

val_frac (diffBloch.config.schema.DataSplitConfig attribute) validation (diffBloch.preprocess.experiment.PlanSplit attribute)

validation_mask() (in module diffBloch.preprocess.experiment) value() (diffBloch.engine.penalties.BondLengthPenalty method) (diffBloch.engine.refine.PenaltyTerm method)

W

w_rbragg() (in module diffBloch.core.losses) w_rbragg_loss() (in module diffBloch.engine.losses) WandbLogger (class in diffBloch.app.loggers.wandb) wavelength (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute) wavelength2energy() (in module diffBloch.core.dynamical) wavevector_magnitude() (in module diffBloch.core.dynamical) weight (diffBloch.engine.penalties.BondLengthPenalty attribute) (diffBloch.engine.refine.ObjectiveComponent attribute) (diffBloch.engine.refine.PenaltyTerm attribute) (diffBloch.observability.ObjectiveTerm attribute) when_false (diffBloch.preprocess.pipeline.Fork attribute) when_true (diffBloch.preprocess.pipeline.Fork attribute) with_hydrogen_riding() (in module diffBloch.engine.constraints)

with_orientation() (diffBloch.engine.plan.CoupledOrientationPlan method) (diffBloch.engine.plan.OrientationPlan method) wr2 (diffBloch.engine.forward.RotationMetrics attribute) (diffBloch.observability.RefinedRotationMetrics attribute) (diffBloch.observability.RefinementOrientationStep attribute) (diffBloch.observability.RefinementStep attribute) (diffBloch.preprocess.inference.RotationInference attribute) wr2_ceiling (diffBloch.app.loggers.EarlyAbortLogger attribute) wr2_loss() (in module diffBloch.engine.losses) wr2_scores() (in module diffBloch.engine.losses) write_experiment_lock() (in module diffBloch.config.manifest) write_plan() (in module diffBloch.preprocess.serialize) write_preprocess_lock() (in module diffBloch.config.manifest) write_refinement_lock() (in module diffBloch.config.manifest)

X

x_tolerance (diffBloch.config.schema.NelderMeadOptimizationConfig attribute) (diffBloch.specs.NelderMeadSearch attribute)

Z

zone_axes (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute)

zone_axis_ids (diffBloch.io.ExperimentalRecord attribute) (diffBloch.io.record.ExperimentalRecord attribute)