`experiment`

Experiment datablock items and their collection.

Modules:

Name	Description
`categories`	CIF categories composing an experiment datablock.
`collection`	Collection of experiment data blocks.
`item`	Experiment datablock items for Bragg and total scattering.

Modules

`categories`

CIF categories composing an experiment datablock.

Modules:

Name	Description
`absorption`	Sample-absorption correction category (cylindrical Debye-Scherrer).
`background`	Chebyshev and line-segment background categories.
`calculator`	Experiment calculator category exports.
`data`	Measured pattern data categories for powder experiments.
`data_range`	Data-range categories for CWL/TOF powder and single crystal.
`diffrn`	Ambient diffraction conditions category for experiments.
`excluded_regions`	Excluded data regions to omit from pattern fitting.
`experiment_type`	Experiment type category defining the diffraction axes.
`extinction`	Becker-Coppens extinction correction category.
`instrument`	Instrument categories for CWL and TOF powder and single crystal.
`linked_structure`	Linked structure category referencing a sample model by ID.
`linked_structures`	Linked structures category weighting sample models in a pattern.
`peak`	Peak profile categories for CWL, TOF, and total scattering.
`pref_orient`	Preferred-orientation category (March-Dollase) for textured powders.
`refln`	Reflection categories for powder and single-crystal experiments.

Modules

`absorption`

Sample-absorption correction category (cylindrical Debye-Scherrer).

Modules:

Name	Description
`base`	Base class for sample-absorption correction categories.
`cylinder_hewat`	Cylindrical Debye-Scherrer absorption correction (Hewat).
`factory`	Absorption factory — delegates entirely to `FactoryBase`.
`none`	No-op sample-absorption correction (the default).

Classes

Modules

base

Base class for sample-absorption correction categories.

Classes:

Name	Description
`AbsorptionBase`	Base class for sample-absorption correction categories.

Classes

AbsorptionBase()

Base class for sample-absorption correction categories.

Methods:

Name	Description
`from_cif`	Populate parameters from CIF, skipping the active-type selector.
`show_supported`	Print supported types and mark the active one.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.

Attributes:

Name	Type	Description
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

from_cif(block, idx=0)

Populate parameters from CIF, skipping the active-type selector.

_absorption.type is restored with owner-context validation by _restore_switchable_types before parameters are loaded. Re-loading it through the generic descriptor path would set the public type selector even when the persisted tag was rejected for the experiment context (for example a CWL-only cylinder-hewat tag in a time-of-flight file), leaving the live category and its selector inconsistent. The type descriptor is therefore intentionally skipped here.

Parameters:

Name	Type	Description	Default
`block`	`object`	Parsed CIF block to read parameter values from.	required
`idx`	`int`	Loop index for the parameter values.	`0`

show_supported()

Print supported types and mark the active one.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

cylinder_hewat

Cylindrical Debye-Scherrer absorption correction (Hewat).

Classes:

Name	Description
`CylinderHewatAbsorption`	Cylindrical Debye-Scherrer absorption correction (Hewat).

Classes

CylinderHewatAbsorption()

Cylindrical Debye-Scherrer absorption correction (Hewat).

Applies the angle-dependent transmission factor

A(θ) = exp(-(1.7133 - 0.0368·sin²θ)·μR + (0.0927 + 0.375·sin²θ)·μR²)

for a cylindrical sample, where μR is the linear absorption coefficient times the sample radius. Validated to four decimals against FullProf for μR ≲ 1.5; for larger μR a Lobanov form is preferable (not yet implemented).

Methods:

Name	Description
`show_supported`	Print supported types and mark the active one.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate parameters from CIF, skipping the active-type selector.

Attributes:

Name	Type	Description
`mu_r`	`Parameter`	Absorption coefficient times sample radius (μR).
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

mu_r property writable

Absorption coefficient times sample radius (μR).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

show_supported()

Print supported types and mark the active one.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate parameters from CIF, skipping the active-type selector.

_absorption.type is restored with owner-context validation by _restore_switchable_types before parameters are loaded. Re-loading it through the generic descriptor path would set the public type selector even when the persisted tag was rejected for the experiment context (for example a CWL-only cylinder-hewat tag in a time-of-flight file), leaving the live category and its selector inconsistent. The type descriptor is therefore intentionally skipped here.

Parameters:

Name	Type	Description	Default
`block`	`object`	Parsed CIF block to read parameter values from.	required
`idx`	`int`	Loop index for the parameter values.	`0`

factory

Absorption factory — delegates entirely to FactoryBase.

Classes:

Name	Description
`AbsorptionFactory`	Create sample-absorption correction models by tag.

Classes

AbsorptionFactory

Create sample-absorption correction models by tag.

Methods:

Name	Description
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

none

No-op sample-absorption correction (the default).

Classes:

Name	Description
`NoAbsorption`	No sample-absorption correction; the applied factor is unity.

Classes

NoAbsorption()

No sample-absorption correction; the applied factor is unity.

Methods:

Name	Description
`show_supported`	Print supported types and mark the active one.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate parameters from CIF, skipping the active-type selector.

Attributes:

Name	Type	Description
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

show_supported()

Print supported types and mark the active one.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate parameters from CIF, skipping the active-type selector.

_absorption.type is restored with owner-context validation by _restore_switchable_types before parameters are loaded. Re-loading it through the generic descriptor path would set the public type selector even when the persisted tag was rejected for the experiment context (for example a CWL-only cylinder-hewat tag in a time-of-flight file), leaving the live category and its selector inconsistent. The type descriptor is therefore intentionally skipped here.

Parameters:

Name	Type	Description	Default
`block`	`object`	Parsed CIF block to read parameter values from.	required
`idx`	`int`	Loop index for the parameter values.	`0`

`background`

Chebyshev and line-segment background categories.

Modules:

Name	Description
`base`	Abstract base for switchable powder background categories.
`chebyshev`	Chebyshev polynomial background model.
`enums`	Enumerations for background model types and estimation methods.
`estimate`	Automatic background-curve estimation for powder patterns.
`factory`	Background factory — delegates entirely to `FactoryBase`.
`line_segment`	Line-segment background model.

Classes

Modules

base

Abstract base for switchable powder background categories.

Classes:

Name	Description
`BackgroundBase`	Abstract base for background subcategories in experiments.

Classes

BackgroundBase(item_type)

Abstract base for background subcategories in experiments.

Concrete implementations provide parameterized background models and compute background intensities on the experiment grid.

Methods:

Name	Description
`show`	Print a human-readable view of background components.
`show_supported`	Print supported types and mark the active one.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.

Attributes:

Name	Type	Description
`type`	`str`	Active factory tag for this category.
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.

Attributes

type property writable

Active factory tag for this category.

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

Methods:

show() abstractmethod

Print a human-readable view of background components.

show_supported()

Print supported types and mark the active one.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

chebyshev

Chebyshev polynomial background model.

Provides a collection of polynomial terms and evaluation helpers.

Classes:

Name	Description
`PolynomialTerm`	Chebyshev polynomial term.
`ChebyshevPolynomialBackground`	Chebyshev polynomial background model.

Classes

PolynomialTerm()

Chebyshev polynomial term.

New public attribute names: order and coef replacing the longer chebyshev_order / chebyshev_coef. Backward-compatible aliases are kept so existing serialized data / external code does not break immediately. Tests should migrate to the short names.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`id`	`StringDescriptor`	Identifier for this background polynomial term.
`order`	`NumericDescriptor`	Order used in a Chebyshev polynomial background term.
`coef`	`Parameter`	Coefficient used in a Chebyshev polynomial background term.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

id property writable

Identifier for this background polynomial term.

Reading this property returns the underlying StringDescriptor object. Assigning to it updates the parameter value.

order property writable

Order used in a Chebyshev polynomial background term.

Reading this property returns the underlying NumericDescriptor object. Assigning to it updates the parameter value.

coef property writable

Coefficient used in a Chebyshev polynomial background term.

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

ChebyshevPolynomialBackground()

Chebyshev polynomial background model.

Methods:

Name	Description
`show`	Print a table of polynomial orders and coefficients.
`show_supported`	Print supported types and mark the active one.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.

Attributes:

Name	Type	Description
`type`	`str`	Active factory tag for this category.
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.

Attributes

type property writable

Active factory tag for this category.

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

Methods:

show()

Print a table of polynomial orders and coefficients.

show_supported()

Print supported types and mark the active one.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

Functions:

enums

Enumerations for background model types and estimation methods.

Classes:

Name	Description
`BackgroundTypeEnum`	Supported background model types.
`BackgroundEstimatorMethodEnum`	Supported automatic background-estimation methods.

Classes

BackgroundTypeEnum

Supported background model types.

Methods:

Name	Description
`default`	Return a default background type.
`description`	Human-friendly description for the enum value.

Methods:

default() classmethod

Return a default background type.

description()

Human-friendly description for the enum value.

BackgroundEstimatorMethodEnum

Supported automatic background-estimation methods.

Methods:

Name	Description
`default`	Return the default estimation method.
`description`	Human-friendly description for the enum value.

Methods:

default() classmethod

Return the default estimation method.

description()

Human-friendly description for the enum value.

estimate

Automatic background-curve estimation for powder patterns.

Pure, array-in / array-out helpers with no experiment-model state. The estimator runs in two stages (see the background-auto-estimate ADR):

Stage 1 builds a peak-insensitive background curve B(x) over the whole grid using :mod:pybaselines.
Stage 2 thins B(x) to a sparse set of (x, intensity) anchors with a vertical Ramer-Douglas-Peucker simplification, keeping the endpoints and never placing a non-endpoint anchor on a peak.

All per-dataset parameters (peak width, noise, smoothing penalty) are derived from the data so a bare call needs no tuning. The numeric constants below are first cuts; they are calibrated against the tutorial corpus in Phase 2.

Classes:

Name	Description
`BackgroundEstimate`	Result of a background-curve estimation.

Functions:

Name	Description
`estimate_background_curve`	Estimate background control points from a measured pattern.

Classes

BackgroundEstimate(curve, anchors, method, width, noise, tolerance, backend_params) dataclass

Result of a background-curve estimation.

Attributes:

Name	Type	Description
`curve`	`np.ndarray`	Dense peak-insensitive background `B(x)` over the input grid.
`anchors`	`np.ndarray`	Thinned control points with shape `(n_anchors, 2)` whose rows are `(x, intensity)`; heights are read from `curve`.
`method`	`str`	Resolved Stage-1 method actually run (`snip`/`arpls`/ `fabc`).
`width`	`float`	Effective peak width `W` in points (supplied, derived, or the degenerate-input fallback).
`noise`	`float`	Robust noise estimate `sigma` from the second difference.
`tolerance`	`float`	Stage-2 RDP tolerance actually used (`c * sigma`).
`backend_params`	`dict[str, float]`	Parameters handed to the :mod:`pybaselines` routine.

Functions:

estimate_background_curve(x, y, *, method='arpls', peaks=None, width=None, smoothness=None, n_points=None)

Estimate background control points from a measured pattern.

Stage 1 builds a peak-insensitive curve B(x) with the resolved method; Stage 2 thins it to sparse anchors. Every per-dataset parameter defaults to a data-derived value, so a bare call works.

Parameters:

Name	Type	Description	Default
`x`	`np.ndarray`	Grid coordinates (e.g. 2theta or time-of-flight), monotonic.	required
`y`	`np.ndarray`	Intensities to baseline: the measured pattern (data-only) or the peak-subtracted measured pattern (model-guided).	required
`method`	`str`	Resolved Stage-1 routine: `arpls` (default), `snip` or `fabc`. `auto` is resolved by the caller, never here.	`'arpls'`
`peaks`	`np.ndarray \| None`	Boolean mask aligned with `x`; `True` forbids a non-endpoint anchor. When `None` the mask is derived from `y` itself.	`None`
`width`	`float \| None`	Peak width in points; derived from `y` when `None`.	`None`
`smoothness`	`float \| None`	Whittaker penalty override for `arpls`/`fabc`; ignored by `snip`.	`None`
`n_points`	`int \| None`	Maximum number of anchors (endpoints included); uncapped when `None`.	`None`

Returns:

Type	Description
`BackgroundEstimate`	The curve, anchors, and metadata describing the run.

factory

Background factory — delegates entirely to FactoryBase.

Classes:

Name	Description
`BackgroundFactory`	Create background collections by tag.

Classes

BackgroundFactory

Create background collections by tag.

Methods:

Name	Description
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

line_segment

Line-segment background model.

Interpolate user-specified points to form a background curve.

Classes:

Name	Description
`LineSegment`	Single background control point for interpolation.
`LineSegmentBackground`	Linear-interpolation background between user-defined points.

Classes

LineSegment()

Single background control point for interpolation.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`id`	`StringDescriptor`	Identifier for this background line segment.
`position`	`NumericDescriptor`	Position used to create many straight-line segments.
`intensity`	`Parameter`	Intensity used to create many straight-line segments.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

id property writable

Identifier for this background line segment.

Reading this property returns the underlying StringDescriptor object. Assigning to it updates the parameter value.

position property writable

Position used to create many straight-line segments.

Reading this property returns the underlying NumericDescriptor object. Assigning to it updates the parameter value.

intensity property writable

Intensity used to create many straight-line segments.

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

LineSegmentBackground()

Linear-interpolation background between user-defined points.

Methods:

Name	Description
`auto_estimate`	Detect background control points from the measured pattern.
`show`	Print a table of control points (position, intensity).
`show_supported`	Print supported types and mark the active one.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.

Attributes:

Name	Type	Description
`type`	`str`	Active factory tag for this category.
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.

Attributes

type property writable

Active factory tag for this category.

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

Methods:

auto_estimate(*, method='auto', width=None, smoothness=None, n_points=None, use_model=True)

Detect background control points from the measured pattern.

Builds a peak-insensitive background curve and thins it to a sparse set of fixed line-segment points, overwriting any existing ones. Heights come from the de-peaked curve, clipped to the measured intensities so they never eat into peaks. After at least one calculation, use_model lets the fitted model place better points across overlapped regions.

Parameters:

Name	Type	Description	Default
`method`	`str`	Estimation method: `auto` (default, resolves to `arpls`), `snip`, `arpls` or `fabc`.	`'auto'`
`width`	`float \| None`	Peak width in points; measured from the data when `None`.	`None`
`smoothness`	`float \| None`	Backend smoothing override; derived when `None`.	`None`
`n_points`	`int \| None`	Maximum number of points; uncapped when `None`.	`None`
`use_model`	`bool`	When a calculation has run, subtract the fitted peaks before estimating so anchors land in true inter-peak gaps.	`True`

show()

Print a table of control points (position, intensity).

show_supported()

Print supported types and mark the active one.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

Functions: Modules

`calculator`

Experiment calculator category exports.

Modules:

Name	Description
`default`	Experiment calculator category.
`factory`	Factory for experiment calculator categories.

Classes

Modules

default

Experiment calculator category.

Classes:

Name	Description
`Calculator`	Calculator selection and access for an experiment.

Classes

Calculator(*, type)

Calculator selection and access for an experiment.

Methods:

Name	Description
`from_cif`	Populate this calculator category from a CIF block.
`show_supported`	Print supported types and mark the active one.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.

Attributes:

Name	Type	Description
`calculator`	`object \| None`	Live calculator backend instance.
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

calculator property

Live calculator backend instance.

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

from_cif(block, idx=0)

Populate this calculator category from a CIF block.

show_supported()

Print supported types and mark the active one.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

Functions:

factory

Factory for experiment calculator categories.

Classes:

Name	Description
`CalculatorCategoryFactory`	Create experiment calculator category instances.

Classes

CalculatorCategoryFactory

Create experiment calculator category instances.

Methods:

Name	Description
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

`data`

Measured pattern data categories for powder experiments.

Modules:

Name	Description
`bragg_pd`	Measured and calculated powder pattern data categories.
`factory`	Data collection factory — delegates to `FactoryBase`.
`total_pd`	Data categories for total scattering (PDF) experiments.

Classes

Modules

bragg_pd

Measured and calculated powder pattern data categories.

Classes:

Name	Description
`PdDataPointBaseMixin`	Single base data point mixin for powder diffraction data.
`PdCwlDataPointMixin`	Mixin for CWL powder diffraction data points.
`PdTofDataPointMixin`	Mixin for powder diffraction data points with time-of-flight.
`PdCwlDataPoint`	Powder diffraction data point for CWL experiments.
`PdTofDataPoint`	Powder diffraction data point for time-of-flight experiments.
`PdDataBase`	Base class for powder diffraction data collections.
`PdCwlData`	Bragg powder CWL data collection.
`PdTofData`	Bragg powder TOF data collection.

Classes

PdDataPointBaseMixin()

Single base data point mixin for powder diffraction data.

Attributes:

Name	Type	Description
`id`	`StringDescriptor`	Identifier for this data point in the dataset.
`d_spacing`	`NumericDescriptor`	d-spacing value corresponding to this data point.
`intensity_meas`	`NumericDescriptor`	Intensity recorded at each measurement point (angle/time).
`intensity_meas_su`	`NumericDescriptor`	Standard uncertainty of the measured intensity at this point.
`intensity_calc`	`NumericDescriptor`	Intensity of a computed diffractogram at this point.
`intensity_bkg`	`NumericDescriptor`	Intensity of a computed background at this point.
`calc_status`	`StringDescriptor`	Status code of the data point in the calculation process.

Attributes

id property

Identifier for this data point in the dataset.

Reading this property returns the underlying StringDescriptor object.

d_spacing property

d-spacing value corresponding to this data point.

Reading this property returns the underlying NumericDescriptor object.

intensity_meas property

Intensity recorded at each measurement point (angle/time).

Reading this property returns the underlying NumericDescriptor object.

intensity_meas_su property

Standard uncertainty of the measured intensity at this point.

Reading this property returns the underlying NumericDescriptor object.

intensity_calc property

Intensity of a computed diffractogram at this point.

Reading this property returns the underlying NumericDescriptor object.

intensity_bkg property

Intensity of a computed background at this point.

Reading this property returns the underlying NumericDescriptor object.

calc_status property

Status code of the data point in the calculation process.

Reading this property returns the underlying StringDescriptor object.

PdCwlDataPointMixin()

Mixin for CWL powder diffraction data points.

Attributes:

Name	Type	Description
`two_theta`	`NumericDescriptor`	Measured 2θ diffraction angle (deg).

Attributes

two_theta property

Measured 2θ diffraction angle (deg).

Reading this property returns the underlying NumericDescriptor object.

PdTofDataPointMixin()

Mixin for powder diffraction data points with time-of-flight.

Attributes:

Name	Type	Description
`time_of_flight`	`NumericDescriptor`	Measured time for time-of-flight neutron measurement (μs).

Attributes

time_of_flight property

Measured time for time-of-flight neutron measurement (μs).

Reading this property returns the underlying NumericDescriptor object.

PdCwlDataPoint()

Powder diffraction data point for CWL experiments.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.
`two_theta`	`NumericDescriptor`	Measured 2θ diffraction angle (deg).
`id`	`StringDescriptor`	Identifier for this data point in the dataset.
`d_spacing`	`NumericDescriptor`	d-spacing value corresponding to this data point.
`intensity_meas`	`NumericDescriptor`	Intensity recorded at each measurement point (angle/time).
`intensity_meas_su`	`NumericDescriptor`	Standard uncertainty of the measured intensity at this point.
`intensity_calc`	`NumericDescriptor`	Intensity of a computed diffractogram at this point.
`intensity_bkg`	`NumericDescriptor`	Intensity of a computed background at this point.
`calc_status`	`StringDescriptor`	Status code of the data point in the calculation process.

Attributes

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

two_theta property

Measured 2θ diffraction angle (deg).

Reading this property returns the underlying NumericDescriptor object.

id property

Identifier for this data point in the dataset.

Reading this property returns the underlying StringDescriptor object.

d_spacing property

d-spacing value corresponding to this data point.

Reading this property returns the underlying NumericDescriptor object.

intensity_meas property

Intensity recorded at each measurement point (angle/time).

Reading this property returns the underlying NumericDescriptor object.

intensity_meas_su property

Standard uncertainty of the measured intensity at this point.

Reading this property returns the underlying NumericDescriptor object.

intensity_calc property

Intensity of a computed diffractogram at this point.

Reading this property returns the underlying NumericDescriptor object.

intensity_bkg property

Intensity of a computed background at this point.

Reading this property returns the underlying NumericDescriptor object.

calc_status property

Status code of the data point in the calculation process.

Reading this property returns the underlying StringDescriptor object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

PdTofDataPoint()

Powder diffraction data point for time-of-flight experiments.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.
`time_of_flight`	`NumericDescriptor`	Measured time for time-of-flight neutron measurement (μs).
`id`	`StringDescriptor`	Identifier for this data point in the dataset.
`d_spacing`	`NumericDescriptor`	d-spacing value corresponding to this data point.
`intensity_meas`	`NumericDescriptor`	Intensity recorded at each measurement point (angle/time).
`intensity_meas_su`	`NumericDescriptor`	Standard uncertainty of the measured intensity at this point.
`intensity_calc`	`NumericDescriptor`	Intensity of a computed diffractogram at this point.
`intensity_bkg`	`NumericDescriptor`	Intensity of a computed background at this point.
`calc_status`	`StringDescriptor`	Status code of the data point in the calculation process.

Attributes

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

time_of_flight property

Measured time for time-of-flight neutron measurement (μs).

Reading this property returns the underlying NumericDescriptor object.

id property

Identifier for this data point in the dataset.

Reading this property returns the underlying StringDescriptor object.

d_spacing property

d-spacing value corresponding to this data point.

Reading this property returns the underlying NumericDescriptor object.

intensity_meas property

Intensity recorded at each measurement point (angle/time).

Reading this property returns the underlying NumericDescriptor object.

intensity_meas_su property

Standard uncertainty of the measured intensity at this point.

Reading this property returns the underlying NumericDescriptor object.

intensity_calc property

Intensity of a computed diffractogram at this point.

Reading this property returns the underlying NumericDescriptor object.

intensity_bkg property

Intensity of a computed background at this point.

Reading this property returns the underlying NumericDescriptor object.

calc_status property

Status code of the data point in the calculation process.

Reading this property returns the underlying StringDescriptor object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

PdDataBase(item_type)

Base class for powder diffraction data collections.

Methods:

Name	Description
`fit_data_arrays`	Return arrays needed to draw the fit-data chart.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.

Attributes:

Name	Type	Description
`calc_status`	`np.ndarray`	Refinement-status flags for each data point as an array.
`d_spacing`	`np.ndarray`	D-spacing values for active (non-excluded) data points.
`intensity_meas`	`np.ndarray`	Measured intensities for active data points.
`intensity_meas_su`	`np.ndarray`	Standard uncertainties of the measured intensities.
`intensity_calc`	`np.ndarray`	Calculated intensities for active data points.
`intensity_bkg`	`np.ndarray`	Background intensities for active data points.
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.

Attributes

calc_status property

Refinement-status flags for each data point as an array.

d_spacing property

D-spacing values for active (non-excluded) data points.

intensity_meas property

Measured intensities for active data points.

intensity_meas_su property

Standard uncertainties of the measured intensities.

Values smaller than 0.0001 are replaced with 1.0 to prevent fitting failures.

intensity_calc property

Calculated intensities for active data points.

intensity_bkg property

Background intensities for active data points.

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

Methods:

fit_data_arrays()

Return arrays needed to draw the fit-data chart.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

PdCwlData()

Bragg powder CWL data collection.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.
`fit_data_arrays`	Return arrays needed to draw the fit-data chart.

Attributes:

Name	Type	Description
`two_theta`	`np.ndarray`	Get 2θ values for data points included in calculations.
`x_descriptor`	`NumericDescriptor`	Descriptor that owns the 2θ x-axis metadata.
`x`	`np.ndarray`	Alias for two_theta.
`unfiltered_x`	`np.ndarray`	Get the 2θ values for all data points in this collection.
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.
`calc_status`	`np.ndarray`	Refinement-status flags for each data point as an array.
`d_spacing`	`np.ndarray`	D-spacing values for active (non-excluded) data points.
`intensity_meas`	`np.ndarray`	Measured intensities for active data points.
`intensity_meas_su`	`np.ndarray`	Standard uncertainties of the measured intensities.
`intensity_calc`	`np.ndarray`	Calculated intensities for active data points.
`intensity_bkg`	`np.ndarray`	Background intensities for active data points.

Attributes

two_theta property

Get 2θ values for data points included in calculations.

x_descriptor property

Descriptor that owns the 2θ x-axis metadata.

x property

Alias for two_theta.

unfiltered_x property

Get the 2θ values for all data points in this collection.

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

calc_status property

Refinement-status flags for each data point as an array.

d_spacing property

D-spacing values for active (non-excluded) data points.

intensity_meas property

Measured intensities for active data points.

intensity_meas_su property

Standard uncertainties of the measured intensities.

Values smaller than 0.0001 are replaced with 1.0 to prevent fitting failures.

intensity_calc property

Calculated intensities for active data points.

intensity_bkg property

Background intensities for active data points.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

fit_data_arrays()

Return arrays needed to draw the fit-data chart.

PdTofData()

Bragg powder TOF data collection.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.
`fit_data_arrays`	Return arrays needed to draw the fit-data chart.

Attributes:

Name	Type	Description
`time_of_flight`	`np.ndarray`	Get TOF values for data points included in calculations.
`x_descriptor`	`NumericDescriptor`	Descriptor that owns the TOF x-axis metadata.
`x`	`np.ndarray`	Alias for time_of_flight.
`unfiltered_x`	`np.ndarray`	Get the TOF values for all data points in this collection.
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.
`calc_status`	`np.ndarray`	Refinement-status flags for each data point as an array.
`d_spacing`	`np.ndarray`	D-spacing values for active (non-excluded) data points.
`intensity_meas`	`np.ndarray`	Measured intensities for active data points.
`intensity_meas_su`	`np.ndarray`	Standard uncertainties of the measured intensities.
`intensity_calc`	`np.ndarray`	Calculated intensities for active data points.
`intensity_bkg`	`np.ndarray`	Background intensities for active data points.

Attributes

time_of_flight property

Get TOF values for data points included in calculations.

x_descriptor property

Descriptor that owns the TOF x-axis metadata.

x property

Alias for time_of_flight.

unfiltered_x property

Get the TOF values for all data points in this collection.

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

calc_status property

Refinement-status flags for each data point as an array.

d_spacing property

D-spacing values for active (non-excluded) data points.

intensity_meas property

Measured intensities for active data points.

intensity_meas_su property

Standard uncertainties of the measured intensities.

Values smaller than 0.0001 are replaced with 1.0 to prevent fitting failures.

intensity_calc property

Calculated intensities for active data points.

intensity_bkg property

Background intensities for active data points.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

fit_data_arrays()

Return arrays needed to draw the fit-data chart.

Functions:

factory

Data collection factory — delegates to FactoryBase.

Classes:

Name	Description
`DataFactory`	Factory for creating diffraction data collections.

Classes

DataFactory

Factory for creating diffraction data collections.

Methods:

Name	Description
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

total_pd

Data categories for total scattering (PDF) experiments.

Classes:

Name	Description
`TotalDataPoint`	Total scattering (PDF) data point in r-space (real space).
`TotalDataBase`	Base class for total scattering data collections.
`TotalData`	Total scattering (PDF) data collection in r-space.

Classes

TotalDataPoint()

Total scattering (PDF) data point in r-space (real space).

Note: PDF data is always in r-space regardless of whether the original measurement was CWL or TOF.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`id`	`StringDescriptor`	Identifier for this data point in the dataset.
`r`	`NumericDescriptor`	Interatomic distance in real space (Å).
`g_r_meas`	`NumericDescriptor`	Measured pair distribution function G(r).
`g_r_meas_su`	`NumericDescriptor`	Standard uncertainty of measured G(r).
`g_r_calc`	`NumericDescriptor`	Calculated pair distribution function G(r).
`calc_status`	`StringDescriptor`	Status code of the data point in calculation.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

id property

Identifier for this data point in the dataset.

Reading this property returns the underlying StringDescriptor object.

r property

Interatomic distance in real space (Å).

Reading this property returns the underlying NumericDescriptor object.

g_r_meas property

Measured pair distribution function G(r).

Reading this property returns the underlying NumericDescriptor object.

g_r_meas_su property

Standard uncertainty of measured G(r).

Reading this property returns the underlying NumericDescriptor object.

g_r_calc property

Calculated pair distribution function G(r).

Reading this property returns the underlying NumericDescriptor object.

calc_status property

Status code of the data point in calculation.

Reading this property returns the underlying StringDescriptor object.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

TotalDataBase(item_type)

Base class for total scattering data collections.

Methods:

Name	Description
`fit_data_arrays`	Return arrays needed to draw the fit-data chart.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.

Attributes:

Name	Type	Description
`calc_status`	`np.ndarray`	Refinement-status flags for each data point as an array.
`intensity_meas`	`np.ndarray`	Measured G(r) values for active data points.
`intensity_meas_su`	`np.ndarray`	Standard uncertainties of the measured G(r) values.
`intensity_calc`	`np.ndarray`	Calculated G(r) values for active data points.
`intensity_bkg`	`np.ndarray`	Background is always zero for PDF data.
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.

Attributes

calc_status property

Refinement-status flags for each data point as an array.

intensity_meas property

Measured G(r) values for active data points.

intensity_meas_su property

Standard uncertainties of the measured G(r) values.

intensity_calc property

Calculated G(r) values for active data points.

intensity_bkg property

Background is always zero for PDF data.

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

Methods:

fit_data_arrays()

Return arrays needed to draw the fit-data chart.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

TotalData()

Total scattering (PDF) data collection in r-space.

Note: Works for both CWL and TOF measurements as PDF data is always transformed to r-space.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.
`fit_data_arrays`	Return arrays needed to draw the fit-data chart.

Attributes:

Name	Type	Description
`x_descriptor`	`NumericDescriptor`	Descriptor that owns the r-space x-axis metadata.
`x`	`np.ndarray`	Get the r values for data points included in calculations.
`unfiltered_x`	`np.ndarray`	Get the r values for all data points.
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.
`calc_status`	`np.ndarray`	Refinement-status flags for each data point as an array.
`intensity_meas`	`np.ndarray`	Measured G(r) values for active data points.
`intensity_meas_su`	`np.ndarray`	Standard uncertainties of the measured G(r) values.
`intensity_calc`	`np.ndarray`	Calculated G(r) values for active data points.
`intensity_bkg`	`np.ndarray`	Background is always zero for PDF data.

Attributes

x_descriptor property

Descriptor that owns the r-space x-axis metadata.

x property

Get the r values for data points included in calculations.

unfiltered_x property

Get the r values for all data points.

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

calc_status property

Refinement-status flags for each data point as an array.

intensity_meas property

Measured G(r) values for active data points.

intensity_meas_su property

Standard uncertainties of the measured G(r) values.

intensity_calc property

Calculated G(r) values for active data points.

intensity_bkg property

Background is always zero for PDF data.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

fit_data_arrays()

Return arrays needed to draw the fit-data chart.

`data_range`

Data-range categories for CWL/TOF powder and single crystal.

Modules:

Name	Description
`base`	Data-range category base definition.
`cwl`	Constant-wavelength powder data range (2θ bounds and step).
`factory`	Data-range factory — delegates to `FactoryBase`.
`sc`	Single-crystal data range (sinθ/λ bounds, no profile step).
`tof`	Time-of-flight powder data range (time-of-flight bounds and step).

Classes

Modules

base

Data-range category base definition.

The data range defines the reciprocal-space region (and, for powder, the profile step) used to build the calculation grid when no measured scan exists. Concrete per-type classes live alongside this module.

Defaults are authored in d-spacing (a fixed, instrument-independent window) and projected onto each stored axis through the instrument, so a from_scratch experiment is calculable with no manual setup and the time-of-flight default — meaningless in absolute microseconds without a calibration — stays well defined. The shared reciprocal currency is sinθ/λ = 1/(2·d).

Classes:

Name	Description
`DataRangeBase`	Base class for data-range category items.

Classes

DataRangeBase()

Base class for data-range category items.

Sets the common category_code shared by the concrete CWL, TOF, and single-crystal data-range definitions, and projects the default d-spacing window onto the stored axis whenever a bound is still unset.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

cwl

Constant-wavelength powder data range (2θ bounds and step).

Classes:

Name	Description
`CwlPdDataRange`	Constant-wavelength powder calculation range.

Classes

CwlPdDataRange()

Constant-wavelength powder calculation range.

Stores the 2θ window (two_theta_min/two_theta_max) and the profile step (two_theta_inc). Unset bounds default to NaN and are filled by projecting the default d-spacing window through the instrument wavelength.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`two_theta_min`	`NumericDescriptor`	Lower 2θ bound of the calculation range (deg).
`two_theta_max`	`NumericDescriptor`	Upper 2θ bound of the calculation range (deg).
`two_theta_inc`	`NumericDescriptor`	2θ step between calculation points (deg).
`x_min`	`float`	Lower bound on the active (2θ) axis (deg).
`x_max`	`float`	Upper bound on the active (2θ) axis (deg).
`x_step`	`float \| None`	Step on the active (2θ) axis (deg), or None if non-uniform.
`sin_theta_over_lambda_min`	`float`	Lower sinθ/λ bound derived from 2θ_min (Å⁻¹).
`sin_theta_over_lambda_max`	`float`	Upper sinθ/λ bound derived from 2θ_max (Å⁻¹).
`d_spacing_min`	`float`	Smallest d-spacing in the range (at 2θ_max) (Å).
`d_spacing_max`	`float`	Largest d-spacing in the range (at 2θ_min) (Å).
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

two_theta_min property writable

Lower 2θ bound of the calculation range (deg).

Reading this property returns the underlying NumericDescriptor object, synced to the effective (measured-derived or stored/default) value. Assigning a number updates it; assignment is rejected while a measured scan exists.

two_theta_max property writable

Upper 2θ bound of the calculation range (deg).

Reading this property returns the underlying NumericDescriptor object, synced to the effective value.

two_theta_inc property writable

2θ step between calculation points (deg).

Reading this property returns the underlying NumericDescriptor object. Its value is NaN when a measured but non-uniform scan is present (no representative step).

x_min property

Lower bound on the active (2θ) axis (deg).

x_max property

Upper bound on the active (2θ) axis (deg).

x_step property

Step on the active (2θ) axis (deg), or None if non-uniform.

sin_theta_over_lambda_min property

Lower sinθ/λ bound derived from 2θ_min (Å⁻¹).

sin_theta_over_lambda_max property

Upper sinθ/λ bound derived from 2θ_max (Å⁻¹).

d_spacing_min property

Smallest d-spacing in the range (at 2θ_max) (Å).

d_spacing_max property

Largest d-spacing in the range (at 2θ_min) (Å).

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

Functions:

factory

Data-range factory — delegates to FactoryBase.

Classes:

Name	Description
`DataRangeFactory`	Create data-range instances for supported experiment types.

Classes

DataRangeFactory

Create data-range instances for supported experiment types.

Methods:

Name	Description
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

sc

Single-crystal data range (sinθ/λ bounds, no profile step).

Classes:

Name	Description
`ScDataRange`	Single-crystal calculation range in reciprocal coordinates.

Classes

ScDataRange()

Single-crystal calculation range in reciprocal coordinates.

Single-crystal data has no measurement axis, so sinθ/λ is the stored truth. Bounds (sin_theta_over_lambda_min/_max) limit reflection generation; there is no profile step. Unset bounds default to NaN and are filled from the default d-spacing window (sinθ/λ = 1/(2·d), instrument-independent).

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`sin_theta_over_lambda_min`	`NumericDescriptor`	Lower sinθ/λ bound of the calculation range (Å⁻¹).
`sin_theta_over_lambda_max`	`NumericDescriptor`	Upper sinθ/λ bound of the calculation range (Å⁻¹).
`x_min`	`float`	Lower bound on the active (sinθ/λ) axis (Å⁻¹).
`x_max`	`float`	Upper bound on the active (sinθ/λ) axis (Å⁻¹).
`x_step`	`None`	Single-crystal data has no profile step.
`d_spacing_min`	`float`	Smallest d-spacing in the range (at sinθ/λ_max) (Å).
`d_spacing_max`	`float`	Largest d-spacing in the range (at sinθ/λ_min) (Å).
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

sin_theta_over_lambda_min property writable

Lower sinθ/λ bound of the calculation range (Å⁻¹).

Reading this property returns the underlying NumericDescriptor object, synced to the effective (measured-derived or stored/default) value.

sin_theta_over_lambda_max property writable

Upper sinθ/λ bound of the calculation range (Å⁻¹).

Reading this property returns the underlying NumericDescriptor object, synced to the effective value.

x_min property

Lower bound on the active (sinθ/λ) axis (Å⁻¹).

x_max property

Upper bound on the active (sinθ/λ) axis (Å⁻¹).

x_step property

Single-crystal data has no profile step.

d_spacing_min property

Smallest d-spacing in the range (at sinθ/λ_max) (Å).

d_spacing_max property

Largest d-spacing in the range (at sinθ/λ_min) (Å).

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

tof

Time-of-flight powder data range (time-of-flight bounds and step).

Classes:

Name	Description
`TofPdDataRange`	Time-of-flight powder calculation range.

Classes

TofPdDataRange()

Time-of-flight powder calculation range.

Stores the time-of-flight window (time_of_flight_min/time_of_flight_max) and the profile step (time_of_flight_inc). Unset bounds default to NaN and are filled by projecting the default d-spacing window through the instrument TOF calibration.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`time_of_flight_min`	`NumericDescriptor`	Lower time-of-flight bound of the calculation range (μs).
`time_of_flight_max`	`NumericDescriptor`	Upper time-of-flight bound of the calculation range (μs).
`time_of_flight_inc`	`NumericDescriptor`	Time-of-flight step between calculation points (μs).
`x_min`	`float`	Lower bound on the active (time-of-flight) axis (μs).
`x_max`	`float`	Upper bound on the active (time-of-flight) axis (μs).
`x_step`	`float \| None`	Step on the active (TOF) axis (μs), or None if non-uniform.
`d_spacing_min`	`float`	Smallest d-spacing in the range (at TOF_min) (Å).
`d_spacing_max`	`float`	Largest d-spacing in the range (at TOF_max) (Å).
`sin_theta_over_lambda_min`	`float`	Lower sinθ/λ bound derived from the largest d-spacing (Å⁻¹).
`sin_theta_over_lambda_max`	`float`	Upper sinθ/λ bound derived from the smallest d-spacing (Å⁻¹).
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

time_of_flight_min property writable

Lower time-of-flight bound of the calculation range (μs).

Reading this property returns the underlying NumericDescriptor object, synced to the effective (measured-derived or stored/default) value.

time_of_flight_max property writable

Upper time-of-flight bound of the calculation range (μs).

Reading this property returns the underlying NumericDescriptor object, synced to the effective value.

time_of_flight_inc property writable

Time-of-flight step between calculation points (μs).

Reading this property returns the underlying NumericDescriptor object. Its value is NaN when a measured but non-uniform scan is present.

x_min property

Lower bound on the active (time-of-flight) axis (μs).

x_max property

Upper bound on the active (time-of-flight) axis (μs).

x_step property

Step on the active (TOF) axis (μs), or None if non-uniform.

d_spacing_min property

Smallest d-spacing in the range (at TOF_min) (Å).

d_spacing_max property

Largest d-spacing in the range (at TOF_max) (Å).

sin_theta_over_lambda_min property

Lower sinθ/λ bound derived from the largest d-spacing (Å⁻¹).

sin_theta_over_lambda_max property

Upper sinθ/λ bound derived from the smallest d-spacing (Å⁻¹).

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

Functions:

`diffrn`

Ambient diffraction conditions category for experiments.

Modules:

Name	Description
`default`	Default diffraction ambient-conditions category.
`factory`	Factory for diffraction ambient-conditions categories.

Classes

Modules

default

Default diffraction ambient-conditions category.

Classes:

Name	Description
`DefaultDiffrn`	Ambient conditions recorded during diffraction measurement.

Classes

DefaultDiffrn()

Ambient conditions recorded during diffraction measurement.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`ambient_temperature`	`NumericDescriptor`	Mean temperature during measurement (K).
`ambient_pressure`	`NumericDescriptor`	Mean hydrostatic pressure during measurement (kPa).
`ambient_magnetic_field`	`NumericDescriptor`	Mean magnetic field during measurement (T).
`ambient_electric_field`	`NumericDescriptor`	Mean electric field during measurement (V/m).
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

ambient_temperature property writable

Mean temperature during measurement (K).

Reading this property returns the underlying NumericDescriptor object. Assigning to it updates the value.

ambient_pressure property writable

Mean hydrostatic pressure during measurement (kPa).

Reading this property returns the underlying NumericDescriptor object. Assigning to it updates the value.

ambient_magnetic_field property writable

Mean magnetic field during measurement (T).

Reading this property returns the underlying NumericDescriptor object. Assigning to it updates the value.

ambient_electric_field property writable

Mean electric field during measurement (V/m).

Reading this property returns the underlying NumericDescriptor object. Assigning to it updates the value.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

factory

Factory for diffraction ambient-conditions categories.

Classes:

Name	Description
`DiffrnFactory`	Create diffraction ambient-conditions category instances.

Classes

DiffrnFactory

Create diffraction ambient-conditions category instances.

Methods:

Name	Description
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

`excluded_regions`

Excluded data regions to omit from pattern fitting.

Modules:

Name	Description
`default`	Exclude ranges of x from fitting/plotting (masked regions).
`factory`	Excluded-regions factory — delegates entirely to `FactoryBase`.

Classes

Modules

default

Exclude ranges of x from fitting/plotting (masked regions).

Classes:

Name	Description
`ExcludedRegion`	Closed interval [start, end] to be excluded.
`ExcludedRegions`	Collection of ExcludedRegion instances.

Classes

ExcludedRegion()

Closed interval [start, end] to be excluded.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`id`	`StringDescriptor`	Identifier for this excluded region.
`start`	`NumericDescriptor`	Start of the excluded region.
`end`	`NumericDescriptor`	End of the excluded region.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

id property writable

Identifier for this excluded region.

Reading this property returns the underlying StringDescriptor object. Assigning to it updates the parameter value.

start property writable

Start of the excluded region.

Reading this property returns the underlying NumericDescriptor object. Assigning to it updates the parameter value.

end property writable

End of the excluded region.

Reading this property returns the underlying NumericDescriptor object. Assigning to it updates the parameter value.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

ExcludedRegions()

Collection of ExcludedRegion instances.

Excluded regions define closed intervals [start, end] on the x-axis that are to be excluded from calculations and, as a result, from fitting and plotting.

Methods:

Name	Description
`show`	Print a table of excluded [start, end] intervals.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.

Attributes:

Name	Type	Description
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.

Attributes

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

Methods:

show()

Print a table of excluded [start, end] intervals.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

Functions:

factory

Excluded-regions factory — delegates entirely to FactoryBase.

Classes:

Name	Description
`ExcludedRegionsFactory`	Create excluded-regions collections by tag.

Classes

ExcludedRegionsFactory

Create excluded-regions collections by tag.

Methods:

Name	Description
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

`experiment_type`

Experiment type category defining the diffraction axes.

Modules:

Name	Description
`default`	Experiment type descriptor (form, beam, probe, scattering).
`factory`	Experiment-type factory — delegates entirely to `FactoryBase`.

Classes

Modules

default

Experiment type descriptor (form, beam, probe, scattering).

This lightweight container stores the categorical attributes defining an experiment configuration and handles CIF serialization via TagSpec.

Classes:

Name	Description
`ExperimentType`	Container of attributes defining the experiment type.

Classes

ExperimentType()

Container of attributes defining the experiment type.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`sample_form`	`EnumDescriptor`	Powder diffraction or single crystal diffraction.
`beam_mode`	`EnumDescriptor`	Constant wavelength (CW) or time-of-flight (TOF) measurement.
`radiation_probe`	`EnumDescriptor`	Neutron or X-ray diffraction measurement.
`scattering_type`	`EnumDescriptor`	Conventional Bragg diffraction or total scattering (PDF).
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

sample_form property

Powder diffraction or single crystal diffraction.

Reading this property returns the underlying EnumDescriptor object.

beam_mode property

Constant wavelength (CW) or time-of-flight (TOF) measurement.

Reading this property returns the underlying EnumDescriptor object.

radiation_probe property

Neutron or X-ray diffraction measurement.

Reading this property returns the underlying EnumDescriptor object.

scattering_type property

Conventional Bragg diffraction or total scattering (PDF).

Reading this property returns the underlying EnumDescriptor object.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

factory

Experiment-type factory — delegates entirely to FactoryBase.

Classes:

Name	Description
`ExperimentTypeFactory`	Create experiment-type descriptors by tag.

Classes

ExperimentTypeFactory

Create experiment-type descriptors by tag.

Methods:

Name	Description
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

`extinction`

Becker-Coppens extinction correction category.

Modules:

Name	Description
`base`	Base class for extinction correction categories.
`becker_coppens`	Becker-Coppens isotropic extinction correction for single crystals.
`factory`	Extinction factory — delegates entirely to `FactoryBase`.

Classes

Modules

base

Base class for extinction correction categories.

Classes:

Name	Description
`ExtinctionBase`	Base class for extinction correction categories.

Classes

ExtinctionBase()

Base class for extinction correction categories.

Methods:

Name	Description
`show_supported`	Print supported types and mark the active one.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

show_supported()

Print supported types and mark the active one.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

becker_coppens

Becker-Coppens isotropic extinction correction for single crystals.

Classes:

Name	Description
`BeckerCoppensExtinction`	Becker-Coppens spherical extinction correction for single crystals.

Classes

BeckerCoppensExtinction()

Becker-Coppens spherical extinction correction for single crystals.

Combines primary and secondary extinction into a single correction factor y = y_p * y_s, following the Becker-Coppens formalism. The mosaicity distribution for the secondary extinction can be either Gaussian ('gauss') or Lorentzian ('lorentz').

Parameters are the crystal radius (in μm) and the mosaicity (in arc-minutes, as expected by CrysPy).

Methods:

Name	Description
`show_supported`	Print supported types and mark the active one.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`model`	`EnumDescriptor`	Mosaicity distribution model (`'gauss'` or `'lorentz'`).
`mosaicity`	`Parameter`	Mosaicity of the crystal (arcmin).
`radius`	`Parameter`	Mean radius of the crystal (μm).
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

model property writable

Mosaicity distribution model ('gauss' or 'lorentz').

Reading this property returns the underlying EnumDescriptor object. Assigning to it updates the descriptor value.

mosaicity property writable

Mosaicity of the crystal (arcmin).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

radius property writable

Mean radius of the crystal (μm).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

show_supported()

Print supported types and mark the active one.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

factory

Extinction factory — delegates entirely to FactoryBase.

Classes:

Name	Description
`ExtinctionFactory`	Create extinction correction models by tag.

Classes

ExtinctionFactory

Create extinction correction models by tag.

Methods:

Name	Description
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

`instrument`

Instrument categories for CWL and TOF powder and single crystal.

Modules:

Name	Description
`base`	Instrument category base definitions for CWL/TOF instruments.
`cwl`	Constant-wavelength powder and single-crystal instruments.
`factory`	Instrument factory — delegates to `FactoryBase`.
`tof`	Time-of-flight powder and single-crystal instruments.

Classes

Modules

base

Instrument category base definitions for CWL/TOF instruments.

This module provides the shared parent used by concrete instrument implementations under the instrument category.

Classes:

Name	Description
`InstrumentBase`	Base class for instrument category items.

Classes

InstrumentBase()

Base class for instrument category items.

This class sets the common category_code and is used as a base for concrete CWL/TOF instrument definitions.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

cwl

Constant-wavelength powder and single-crystal instruments.

Classes:

Name	Description
`CwlInstrumentBase`	Base class for constant-wavelength instruments.
`CwlScInstrument`	CW single-crystal diffractometer.
`CwlPdInstrumentBase`	Base class for CW powder diffractometers.
`CwlPdNeutronInstrument`	CW neutron powder diffractometer.
`CwlPdXrayInstrument`	CW X-ray powder diffractometer.

Classes

CwlInstrumentBase()

Base class for constant-wavelength instruments.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`setup_wavelength`	`Parameter`	Incident neutron or X-ray wavelength (Å).
`setup_wavelength_2`	`NumericDescriptor`	Second incident wavelength λ₂ (Å), e.g. the X-ray K-alpha2 line.
`setup_wavelength_2_to_1_ratio`	`NumericDescriptor`	Relative intensity of wavelength_2 to wavelength (I₂/I₁).
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

setup_wavelength property writable

Incident neutron or X-ray wavelength (Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

setup_wavelength_2 property writable

Second incident wavelength λ₂ (Å), e.g. the X-ray K-alpha2 line.

Reading returns the underlying NumericDescriptor; assigning a number updates its value. Default 0.0 means no second component (monochromatic). Non-refinable; CrysFML consumes it when setup_wavelength_2_to_1_ratio is positive.

setup_wavelength_2_to_1_ratio property writable

Relative intensity of wavelength_2 to wavelength (I₂/I₁).

The _2_to_1_ ordering names the direction: numerator is the second component, denominator the first. Range [0, 1]; default 0.0 disables the second component. Non-refinable; CrysFML consumes it together with setup_wavelength_2.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

CwlScInstrument()

CW single-crystal diffractometer.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.
`setup_wavelength`	`Parameter`	Incident neutron or X-ray wavelength (Å).
`setup_wavelength_2`	`NumericDescriptor`	Second incident wavelength λ₂ (Å), e.g. the X-ray K-alpha2 line.
`setup_wavelength_2_to_1_ratio`	`NumericDescriptor`	Relative intensity of wavelength_2 to wavelength (I₂/I₁).

Attributes

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

setup_wavelength property writable

Incident neutron or X-ray wavelength (Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

setup_wavelength_2 property writable

Second incident wavelength λ₂ (Å), e.g. the X-ray K-alpha2 line.

Reading returns the underlying NumericDescriptor; assigning a number updates its value. Default 0.0 means no second component (monochromatic). Non-refinable; CrysFML consumes it when setup_wavelength_2_to_1_ratio is positive.

setup_wavelength_2_to_1_ratio property writable

Relative intensity of wavelength_2 to wavelength (I₂/I₁).

The _2_to_1_ ordering names the direction: numerator is the second component, denominator the first. Range [0, 1]; default 0.0 disables the second component. Non-refinable; CrysFML consumes it together with setup_wavelength_2.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

CwlPdInstrumentBase()

Base class for CW powder diffractometers.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`calib_twotheta_offset`	`Parameter`	Instrument misalignment offset (deg).
`calib_sample_displacement`	`Parameter`	Specimen-displacement peak-position correction (deg).
`calib_sample_transparency`	`Parameter`	Sample-transparency peak-position correction (deg).
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.
`setup_wavelength`	`Parameter`	Incident neutron or X-ray wavelength (Å).
`setup_wavelength_2`	`NumericDescriptor`	Second incident wavelength λ₂ (Å), e.g. the X-ray K-alpha2 line.
`setup_wavelength_2_to_1_ratio`	`NumericDescriptor`	Relative intensity of wavelength_2 to wavelength (I₂/I₁).

Attributes

calib_twotheta_offset property writable

Instrument misalignment offset (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

calib_sample_displacement property writable

Specimen-displacement peak-position correction (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

calib_sample_transparency property writable

Sample-transparency peak-position correction (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

setup_wavelength property writable

Incident neutron or X-ray wavelength (Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

setup_wavelength_2 property writable

Second incident wavelength λ₂ (Å), e.g. the X-ray K-alpha2 line.

Reading returns the underlying NumericDescriptor; assigning a number updates its value. Default 0.0 means no second component (monochromatic). Non-refinable; CrysFML consumes it when setup_wavelength_2_to_1_ratio is positive.

setup_wavelength_2_to_1_ratio property writable

Relative intensity of wavelength_2 to wavelength (I₂/I₁).

The _2_to_1_ ordering names the direction: numerator is the second component, denominator the first. Range [0, 1]; default 0.0 disables the second component. Non-refinable; CrysFML consumes it together with setup_wavelength_2.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

CwlPdNeutronInstrument()

CW neutron powder diffractometer.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.
`setup_wavelength`	`Parameter`	Incident neutron or X-ray wavelength (Å).
`setup_wavelength_2`	`NumericDescriptor`	Second incident wavelength λ₂ (Å), e.g. the X-ray K-alpha2 line.
`setup_wavelength_2_to_1_ratio`	`NumericDescriptor`	Relative intensity of wavelength_2 to wavelength (I₂/I₁).
`calib_twotheta_offset`	`Parameter`	Instrument misalignment offset (deg).
`calib_sample_displacement`	`Parameter`	Specimen-displacement peak-position correction (deg).
`calib_sample_transparency`	`Parameter`	Sample-transparency peak-position correction (deg).

Attributes

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

setup_wavelength property writable

Incident neutron or X-ray wavelength (Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

setup_wavelength_2 property writable

Second incident wavelength λ₂ (Å), e.g. the X-ray K-alpha2 line.

Reading returns the underlying NumericDescriptor; assigning a number updates its value. Default 0.0 means no second component (monochromatic). Non-refinable; CrysFML consumes it when setup_wavelength_2_to_1_ratio is positive.

setup_wavelength_2_to_1_ratio property writable

Relative intensity of wavelength_2 to wavelength (I₂/I₁).

The _2_to_1_ ordering names the direction: numerator is the second component, denominator the first. Range [0, 1]; default 0.0 disables the second component. Non-refinable; CrysFML consumes it together with setup_wavelength_2.

calib_twotheta_offset property writable

Instrument misalignment offset (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

calib_sample_displacement property writable

Specimen-displacement peak-position correction (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

calib_sample_transparency property writable

Sample-transparency peak-position correction (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

CwlPdXrayInstrument()

CW X-ray powder diffractometer.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`setup_polarization_coefficient`	`NumericDescriptor`	CW Lorentz-polarization coefficient.
`setup_monochromator_twotheta`	`NumericDescriptor`	Pre-specimen monochromator 2theta angle (deg).
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.
`setup_wavelength`	`Parameter`	Incident neutron or X-ray wavelength (Å).
`setup_wavelength_2`	`NumericDescriptor`	Second incident wavelength λ₂ (Å), e.g. the X-ray K-alpha2 line.
`setup_wavelength_2_to_1_ratio`	`NumericDescriptor`	Relative intensity of wavelength_2 to wavelength (I₂/I₁).
`calib_twotheta_offset`	`Parameter`	Instrument misalignment offset (deg).
`calib_sample_displacement`	`Parameter`	Specimen-displacement peak-position correction (deg).
`calib_sample_transparency`	`Parameter`	Sample-transparency peak-position correction (deg).

Attributes

setup_polarization_coefficient property writable

CW Lorentz-polarization coefficient.

Reading returns the underlying NumericDescriptor; assigning a number updates its value. Default 0.0 disables the polarization correction.

setup_monochromator_twotheta property writable

Pre-specimen monochromator 2theta angle (deg).

Reading returns the underlying NumericDescriptor; assigning a number updates its value. Default 0.0 means no monochromator.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

setup_wavelength property writable

Incident neutron or X-ray wavelength (Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

setup_wavelength_2 property writable

Second incident wavelength λ₂ (Å), e.g. the X-ray K-alpha2 line.

Reading returns the underlying NumericDescriptor; assigning a number updates its value. Default 0.0 means no second component (monochromatic). Non-refinable; CrysFML consumes it when setup_wavelength_2_to_1_ratio is positive.

setup_wavelength_2_to_1_ratio property writable

Relative intensity of wavelength_2 to wavelength (I₂/I₁).

The _2_to_1_ ordering names the direction: numerator is the second component, denominator the first. Range [0, 1]; default 0.0 disables the second component. Non-refinable; CrysFML consumes it together with setup_wavelength_2.

calib_twotheta_offset property writable

Instrument misalignment offset (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

calib_sample_displacement property writable

Specimen-displacement peak-position correction (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

calib_sample_transparency property writable

Sample-transparency peak-position correction (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

factory

Instrument factory — delegates to FactoryBase.

Classes:

Name	Description
`InstrumentFactory`	Create instrument instances for supported modes.

Classes

InstrumentFactory

Create instrument instances for supported modes.

Methods:

Name	Description
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

tof

Time-of-flight powder and single-crystal instruments.

Classes:

Name	Description
`TofScInstrument`	TOF single-crystal diffractometer.
`TofPdInstrument`	TOF powder diffractometer.

Classes

TofScInstrument()

TOF single-crystal diffractometer.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

TofPdInstrument()

TOF powder diffractometer.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`setup_twotheta_bank`	`Parameter`	Detector bank position (deg).
`calib_d_to_tof_offset`	`Parameter`	TOF offset (μs).
`calib_d_to_tof_linear`	`Parameter`	TOF linear conversion (μs/Å).
`calib_d_to_tof_quadratic`	`Parameter`	TOF quadratic correction (μs/Å²).
`calib_d_to_tof_reciprocal`	`Parameter`	TOF reciprocal velocity correction (μs·Å).
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

setup_twotheta_bank property writable

Detector bank position (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

calib_d_to_tof_offset property writable

TOF offset (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

calib_d_to_tof_linear property writable

TOF linear conversion (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

calib_d_to_tof_quadratic property writable

TOF quadratic correction (μs/Å²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

calib_d_to_tof_reciprocal property writable

TOF reciprocal velocity correction (μs·Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

`linked_structure`

Linked structure category referencing a sample model by ID.

Modules:

Name	Description
`default`	Default linked-structure reference for single-crystal experiments.
`factory`	Linked-structure factory delegates to `FactoryBase`.

Classes

Modules

default

Default linked-structure reference for single-crystal experiments.

Classes:

Name	Description
`LinkedStructure`	Linked structure reference for single-crystal diffraction.

Classes

LinkedStructure()

Linked structure reference for single-crystal diffraction.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`structure_id`	`StringDescriptor`	Identifier of the linked structure.
`scale`	`Parameter`	Scale factor of the linked structure.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

structure_id property writable

Identifier of the linked structure.

Reading this property returns the underlying StringDescriptor object. Assigning to it updates the parameter value.

scale property writable

Scale factor of the linked structure.

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

factory

Linked-structure factory delegates to FactoryBase.

Classes:

Name	Description
`LinkedStructureFactory`	Create linked-structure references by tag.

Classes

LinkedStructureFactory

Create linked-structure references by tag.

Methods:

Name	Description
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

`linked_structures`

Linked structures category weighting sample models in a pattern.

Modules:

Name	Description
`default`	Linked structures allow combining models with scale factors.
`factory`	Linked-structures factory delegates to `FactoryBase`.

Classes

Modules

default

Linked structures allow combining models with scale factors.

Classes:

Name	Description
`LinkedStructure`	Link to a structure by id with a scale factor.
`LinkedStructures`	Collection of LinkedStructure instances.

Classes

LinkedStructure()

Link to a structure by id with a scale factor.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`structure_id`	`StringDescriptor`	Identifier of the linked structure.
`scale`	`Parameter`	Scale factor of the linked structure.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

structure_id property writable

Identifier of the linked structure.

Reading this property returns the underlying StringDescriptor object. Assigning to it updates the parameter value.

scale property writable

Scale factor of the linked structure.

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

LinkedStructures()

Collection of LinkedStructure instances.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.

Attributes:

Name	Type	Description
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.

Attributes

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

factory

Linked-structures factory delegates to FactoryBase.

Classes:

Name	Description
`LinkedStructuresFactory`	Create linked-structures collections by tag.

Classes

LinkedStructuresFactory

Create linked-structures collections by tag.

Methods:

Name	Description
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

`peak`

Peak profile categories for CWL, TOF, and total scattering.

Modules:

Name	Description
`base`	Base class for peak profile categories.
`cwl`	Constant-wavelength peak profile classes.
`cwl_mixins`	Constant-wavelength (CWL) peak-profile component classes.
`factory`	Peak profile factory — delegates to `FactoryBase`.
`tof`	Time-of-flight peak profile classes.
`tof_mixins`	Time-of-flight (TOF) peak-profile mixin classes.
`total`	Total-scattering (PDF) peak profile classes.
`total_mixins`	Total scattering / PDF peak-profile component classes.

Classes

Modules

base

Base class for peak profile categories.

Classes:

Name	Description
`PeakBase`	Base class for peak profile categories.

Classes

PeakBase()

Base class for peak profile categories.

Methods:

Name	Description
`show_supported`	Print supported peak profiles with context-local aliases.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

show_supported()

Print supported peak profiles with context-local aliases.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

Functions:

cwl

Constant-wavelength peak profile classes.

Classes:

Name	Description
`CwlPseudoVoigt`	Constant-wavelength pseudo-Voigt peak shape.
`CwlPseudoVoigtBerarBaldinozziAsymmetry`	Pseudo-Voigt with Berar-Baldinozzi asymmetry for CWL mode.
`CwlThompsonCoxHastings`	Thompson-Cox-Hastings with FCJ asymmetry for CWL mode.

Classes

CwlPseudoVoigt()

Constant-wavelength pseudo-Voigt peak shape.

Methods:

Name	Description
`show_supported`	Print supported peak profiles with context-local aliases.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`cutoff_fwhm`	`NumericDescriptor`	Peak-range cutoff in FWHMs (speed vs accuracy).
`broad_gauss_u`	`Parameter`	Gaussian broadening from sample size and resolution (deg²).
`broad_gauss_v`	`Parameter`	Gaussian broadening instrumental contribution (deg²).
`broad_gauss_w`	`Parameter`	Gaussian broadening instrumental contribution (deg²).
`broad_lorentz_x`	`Parameter`	Lorentzian broadening (sample strain effects) (deg).
`broad_lorentz_y`	`Parameter`	Lorentzian broadening from microstructural defects (deg).
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

cutoff_fwhm property writable

Peak-range cutoff in FWHMs (speed vs accuracy).

The profile is evaluated only within this many FWHMs of each peak. 0 (default) means no cutoff (the full range is computed); a positive value is a literal cutoff in FWHMs that mirrors FullProf's WDT (faster, truncates the peak tails). Reading returns the underlying descriptor; assigning updates its value.

broad_gauss_u property writable

Gaussian broadening from sample size and resolution (deg²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_v property writable

Gaussian broadening instrumental contribution (deg²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_w property writable

Gaussian broadening instrumental contribution (deg²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_x property writable

Lorentzian broadening (sample strain effects) (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_y property writable

Lorentzian broadening from microstructural defects (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

show_supported()

Print supported peak profiles with context-local aliases.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

CwlPseudoVoigtBerarBaldinozziAsymmetry()

Pseudo-Voigt with Berar-Baldinozzi asymmetry for CWL mode.

Methods:

Name	Description
`show_supported`	Print supported peak profiles with context-local aliases.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`asym_beba_a0`	`Parameter`	Berar-Baldinozzi asymmetry coefficient A0 (Fa/tan theta).
`asym_beba_b0`	`Parameter`	Berar-Baldinozzi asymmetry coefficient B0 (Fb/tan theta).
`asym_beba_a1`	`Parameter`	Berar-Baldinozzi asymmetry coefficient A1 (Fa/tan 2theta).
`asym_beba_b1`	`Parameter`	Berar-Baldinozzi asymmetry coefficient B1 (Fb/tan 2theta).
`cutoff_fwhm`	`NumericDescriptor`	Peak-range cutoff in FWHMs (speed vs accuracy).
`broad_gauss_u`	`Parameter`	Gaussian broadening from sample size and resolution (deg²).
`broad_gauss_v`	`Parameter`	Gaussian broadening instrumental contribution (deg²).
`broad_gauss_w`	`Parameter`	Gaussian broadening instrumental contribution (deg²).
`broad_lorentz_x`	`Parameter`	Lorentzian broadening (sample strain effects) (deg).
`broad_lorentz_y`	`Parameter`	Lorentzian broadening from microstructural defects (deg).
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

asym_beba_a0 property writable

Berar-Baldinozzi asymmetry coefficient A0 (Fa/tan theta).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

asym_beba_b0 property writable

Berar-Baldinozzi asymmetry coefficient B0 (Fb/tan theta).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

asym_beba_a1 property writable

Berar-Baldinozzi asymmetry coefficient A1 (Fa/tan 2theta).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

asym_beba_b1 property writable

Berar-Baldinozzi asymmetry coefficient B1 (Fb/tan 2theta).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

cutoff_fwhm property writable

Peak-range cutoff in FWHMs (speed vs accuracy).

The profile is evaluated only within this many FWHMs of each peak. 0 (default) means no cutoff (the full range is computed); a positive value is a literal cutoff in FWHMs that mirrors FullProf's WDT (faster, truncates the peak tails). Reading returns the underlying descriptor; assigning updates its value.

broad_gauss_u property writable

Gaussian broadening from sample size and resolution (deg²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_v property writable

Gaussian broadening instrumental contribution (deg²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_w property writable

Gaussian broadening instrumental contribution (deg²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_x property writable

Lorentzian broadening (sample strain effects) (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_y property writable

Lorentzian broadening from microstructural defects (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

show_supported()

Print supported peak profiles with context-local aliases.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

CwlThompsonCoxHastings()

Thompson-Cox-Hastings with FCJ asymmetry for CWL mode.

Methods:

Name	Description
`show_supported`	Print supported peak profiles with context-local aliases.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`asym_fcj_1`	`Parameter`	Finger-Cox-Jephcoat asymmetry parameter 1.
`asym_fcj_2`	`Parameter`	Finger-Cox-Jephcoat asymmetry parameter 2.
`cutoff_fwhm`	`NumericDescriptor`	Peak-range cutoff in FWHMs (speed vs accuracy).
`broad_gauss_u`	`Parameter`	Gaussian broadening from sample size and resolution (deg²).
`broad_gauss_v`	`Parameter`	Gaussian broadening instrumental contribution (deg²).
`broad_gauss_w`	`Parameter`	Gaussian broadening instrumental contribution (deg²).
`broad_lorentz_x`	`Parameter`	Lorentzian broadening (sample strain effects) (deg).
`broad_lorentz_y`	`Parameter`	Lorentzian broadening from microstructural defects (deg).
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

asym_fcj_1 property writable

Finger-Cox-Jephcoat asymmetry parameter 1.

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

asym_fcj_2 property writable

Finger-Cox-Jephcoat asymmetry parameter 2.

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

cutoff_fwhm property writable

Peak-range cutoff in FWHMs (speed vs accuracy).

The profile is evaluated only within this many FWHMs of each peak. 0 (default) means no cutoff (the full range is computed); a positive value is a literal cutoff in FWHMs that mirrors FullProf's WDT (faster, truncates the peak tails). Reading returns the underlying descriptor; assigning updates its value.

broad_gauss_u property writable

Gaussian broadening from sample size and resolution (deg²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_v property writable

Gaussian broadening instrumental contribution (deg²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_w property writable

Gaussian broadening instrumental contribution (deg²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_x property writable

Lorentzian broadening (sample strain effects) (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_y property writable

Lorentzian broadening from microstructural defects (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

show_supported()

Print supported peak profiles with context-local aliases.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

cwl_mixins

Constant-wavelength (CWL) peak-profile component classes.

This module provides classes that add broadening and asymmetry parameters. They are composed into concrete peak classes elsewhere via multiple inheritance.

Classes:

Name	Description
`CwlBroadeningMixin`	CWL Gaussian and Lorentz broadening parameters.
`BerarBaldinozziAsymmetryMixin`	Berar-Baldinozzi empirical CWL peak asymmetry parameters.
`FcjAsymmetryMixin`	Finger-Cox-Jephcoat (FCJ) asymmetry parameters.

Classes

CwlBroadeningMixin()

CWL Gaussian and Lorentz broadening parameters.

Attributes:

Name	Type	Description
`cutoff_fwhm`	`NumericDescriptor`	Peak-range cutoff in FWHMs (speed vs accuracy).
`broad_gauss_u`	`Parameter`	Gaussian broadening from sample size and resolution (deg²).
`broad_gauss_v`	`Parameter`	Gaussian broadening instrumental contribution (deg²).
`broad_gauss_w`	`Parameter`	Gaussian broadening instrumental contribution (deg²).
`broad_lorentz_x`	`Parameter`	Lorentzian broadening (sample strain effects) (deg).
`broad_lorentz_y`	`Parameter`	Lorentzian broadening from microstructural defects (deg).

Attributes

cutoff_fwhm property writable

Peak-range cutoff in FWHMs (speed vs accuracy).

The profile is evaluated only within this many FWHMs of each peak. 0 (default) means no cutoff (the full range is computed); a positive value is a literal cutoff in FWHMs that mirrors FullProf's WDT (faster, truncates the peak tails). Reading returns the underlying descriptor; assigning updates its value.

broad_gauss_u property writable

Gaussian broadening from sample size and resolution (deg²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_v property writable

Gaussian broadening instrumental contribution (deg²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_w property writable

Gaussian broadening instrumental contribution (deg²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_x property writable

Lorentzian broadening (sample strain effects) (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_y property writable

Lorentzian broadening from microstructural defects (deg).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

Methods:

BerarBaldinozziAsymmetryMixin()

Berar-Baldinozzi empirical CWL peak asymmetry parameters.

Attributes:

Name	Type	Description
`asym_beba_a0`	`Parameter`	Berar-Baldinozzi asymmetry coefficient A0 (Fa/tan theta).
`asym_beba_b0`	`Parameter`	Berar-Baldinozzi asymmetry coefficient B0 (Fb/tan theta).
`asym_beba_a1`	`Parameter`	Berar-Baldinozzi asymmetry coefficient A1 (Fa/tan 2theta).
`asym_beba_b1`	`Parameter`	Berar-Baldinozzi asymmetry coefficient B1 (Fb/tan 2theta).

Attributes

asym_beba_a0 property writable

Berar-Baldinozzi asymmetry coefficient A0 (Fa/tan theta).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

asym_beba_b0 property writable

Berar-Baldinozzi asymmetry coefficient B0 (Fb/tan theta).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

asym_beba_a1 property writable

Berar-Baldinozzi asymmetry coefficient A1 (Fa/tan 2theta).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

asym_beba_b1 property writable

Berar-Baldinozzi asymmetry coefficient B1 (Fb/tan 2theta).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

Methods:

FcjAsymmetryMixin()

Finger-Cox-Jephcoat (FCJ) asymmetry parameters.

Attributes:

Name	Type	Description
`asym_fcj_1`	`Parameter`	Finger-Cox-Jephcoat asymmetry parameter 1.
`asym_fcj_2`	`Parameter`	Finger-Cox-Jephcoat asymmetry parameter 2.

Attributes

asym_fcj_1 property writable

Finger-Cox-Jephcoat asymmetry parameter 1.

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

asym_fcj_2 property writable

Finger-Cox-Jephcoat asymmetry parameter 2.

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

Methods:

factory

Peak profile factory — delegates to FactoryBase.

Classes:

Name	Description
`PeakFactory`	Factory for creating peak profile objects.

Classes

PeakFactory

Factory for creating peak profile objects.

Methods:

Name	Description
`show_supported`	Pretty-print supported peak profiles with context-local aliases.
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.

Methods:

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print supported peak profiles with context-local aliases.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

Functions:

tof

Time-of-flight peak profile classes.

Jorgensen: back-to-back exponentials ⊗ Gaussian (CrysPy peak_shape="Gauss"). Jorgensen-Von Dreele: back-to-back exponentials ⊗ pseudo-Voigt (CrysPy peak_shape="pseudo-Voigt"). Double-Jorgensen-Von Dreele: double back-to-back exponentials ⊗ pseudo-Voigt (CrysPy peak_shape="type0m", Z-Rietveld).

Classes:

Name	Description
`TofPseudoVoigt`	Simple non-convoluted pseudo-Voigt TOF profile.
`TofJorgensen`	Jorgensen TOF profile: back-to-back exponentials ⊗ Gaussian.
`TofJorgensenVonDreele`	Back-to-back exponentials ⊗ pseudo-Voigt TOF profile.
`TofDoubleJorgensenVonDreele`	Double back-to-back exponentials ⊗ pseudo-Voigt TOF profile.

Classes

TofPseudoVoigt()

Simple non-convoluted pseudo-Voigt TOF profile.

Methods:

Name	Description
`show_supported`	Print supported peak profiles with context-local aliases.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`broad_lorentz_gamma_0`	`Parameter`	Lorentzian broadening (microstrain effects) (μs).
`broad_lorentz_gamma_1`	`Parameter`	Lorentzian broadening (dependent on d-spacing) (μs/Å).
`broad_lorentz_gamma_2`	`Parameter`	Lorentzian broadening (instrument-dependent term) (μs²/Å²).
`broad_lorentz_size_l`	`Parameter`	Lorentzian isotropic size broadening, additive to γ₂ (μs²/Å²).
`broad_lorentz_strain_l`	`Parameter`	Lorentzian isotropic strain broadening, additive to γ₁ (μs/Å).
`cutoff_fwhm`	`NumericDescriptor`	Peak-range cutoff in FWHMs (speed vs accuracy).
`broad_gauss_sigma_0`	`Parameter`	Gaussian broadening (instrumental resolution) (μs²).
`broad_gauss_sigma_1`	`Parameter`	Gaussian broadening (dependent on d-spacing) (μs/Å).
`broad_gauss_sigma_2`	`Parameter`	Gaussian broadening (instrument-dependent term) (μs²/Å²).
`broad_gauss_size_g`	`Parameter`	Gaussian isotropic size broadening, additive to σ₂ (μs²/Å²).
`broad_gauss_strain_g`	`Parameter`	Gaussian isotropic strain broadening, additive to σ₁ (μs/Å).
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

broad_lorentz_gamma_0 property writable

Lorentzian broadening (microstrain effects) (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_gamma_1 property writable

Lorentzian broadening (dependent on d-spacing) (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_gamma_2 property writable

Lorentzian broadening (instrument-dependent term) (μs²/Å²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_size_l property writable

Lorentzian isotropic size broadening, additive to γ₂ (μs²/Å²).

broad_lorentz_strain_l property writable

Lorentzian isotropic strain broadening, additive to γ₁ (μs/Å).

cutoff_fwhm property writable

Peak-range cutoff in FWHMs (speed vs accuracy).

The profile is evaluated only within this many FWHMs of each peak. 0 (default) means no cutoff (the full range is computed); a positive value is a literal cutoff in FWHMs that mirrors FullProf's WDT (faster, truncates the peak tails). Reading returns the underlying descriptor; assigning updates its value.

broad_gauss_sigma_0 property writable

Gaussian broadening (instrumental resolution) (μs²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_sigma_1 property writable

Gaussian broadening (dependent on d-spacing) (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_sigma_2 property writable

Gaussian broadening (instrument-dependent term) (μs²/Å²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_size_g property writable

Gaussian isotropic size broadening, additive to σ₂ (μs²/Å²).

broad_gauss_strain_g property writable

Gaussian isotropic strain broadening, additive to σ₁ (μs/Å).

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

show_supported()

Print supported peak profiles with context-local aliases.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

TofJorgensen()

Jorgensen TOF profile: back-to-back exponentials ⊗ Gaussian.

Methods:

Name	Description
`show_supported`	Print supported peak profiles with context-local aliases.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`rise_alpha_0`	`Parameter`	Back-to-back exponential rise α₀ (μs).
`rise_alpha_1`	`Parameter`	Back-to-back exponential rise α₁ (μs/Å).
`decay_beta_0`	`Parameter`	Back-to-back exponential decay β₀ (μs).
`decay_beta_1`	`Parameter`	Back-to-back exponential decay β₁ (μs/Å).
`cutoff_fwhm`	`NumericDescriptor`	Peak-range cutoff in FWHMs (speed vs accuracy).
`broad_gauss_sigma_0`	`Parameter`	Gaussian broadening (instrumental resolution) (μs²).
`broad_gauss_sigma_1`	`Parameter`	Gaussian broadening (dependent on d-spacing) (μs/Å).
`broad_gauss_sigma_2`	`Parameter`	Gaussian broadening (instrument-dependent term) (μs²/Å²).
`broad_gauss_size_g`	`Parameter`	Gaussian isotropic size broadening, additive to σ₂ (μs²/Å²).
`broad_gauss_strain_g`	`Parameter`	Gaussian isotropic strain broadening, additive to σ₁ (μs/Å).
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

rise_alpha_0 property writable

Back-to-back exponential rise α₀ (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

rise_alpha_1 property writable

Back-to-back exponential rise α₁ (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

decay_beta_0 property writable

Back-to-back exponential decay β₀ (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

decay_beta_1 property writable

Back-to-back exponential decay β₁ (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

cutoff_fwhm property writable

Peak-range cutoff in FWHMs (speed vs accuracy).

The profile is evaluated only within this many FWHMs of each peak. 0 (default) means no cutoff (the full range is computed); a positive value is a literal cutoff in FWHMs that mirrors FullProf's WDT (faster, truncates the peak tails). Reading returns the underlying descriptor; assigning updates its value.

broad_gauss_sigma_0 property writable

Gaussian broadening (instrumental resolution) (μs²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_sigma_1 property writable

Gaussian broadening (dependent on d-spacing) (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_sigma_2 property writable

Gaussian broadening (instrument-dependent term) (μs²/Å²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_size_g property writable

Gaussian isotropic size broadening, additive to σ₂ (μs²/Å²).

broad_gauss_strain_g property writable

Gaussian isotropic strain broadening, additive to σ₁ (μs/Å).

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

show_supported()

Print supported peak profiles with context-local aliases.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

TofJorgensenVonDreele()

Back-to-back exponentials ⊗ pseudo-Voigt TOF profile.

Methods:

Name	Description
`show_supported`	Print supported peak profiles with context-local aliases.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`rise_alpha_0`	`Parameter`	Back-to-back exponential rise α₀ (μs).
`rise_alpha_1`	`Parameter`	Back-to-back exponential rise α₁ (μs/Å).
`decay_beta_0`	`Parameter`	Back-to-back exponential decay β₀ (μs).
`decay_beta_1`	`Parameter`	Back-to-back exponential decay β₁ (μs/Å).
`broad_lorentz_gamma_0`	`Parameter`	Lorentzian broadening (microstrain effects) (μs).
`broad_lorentz_gamma_1`	`Parameter`	Lorentzian broadening (dependent on d-spacing) (μs/Å).
`broad_lorentz_gamma_2`	`Parameter`	Lorentzian broadening (instrument-dependent term) (μs²/Å²).
`broad_lorentz_size_l`	`Parameter`	Lorentzian isotropic size broadening, additive to γ₂ (μs²/Å²).
`broad_lorentz_strain_l`	`Parameter`	Lorentzian isotropic strain broadening, additive to γ₁ (μs/Å).
`cutoff_fwhm`	`NumericDescriptor`	Peak-range cutoff in FWHMs (speed vs accuracy).
`broad_gauss_sigma_0`	`Parameter`	Gaussian broadening (instrumental resolution) (μs²).
`broad_gauss_sigma_1`	`Parameter`	Gaussian broadening (dependent on d-spacing) (μs/Å).
`broad_gauss_sigma_2`	`Parameter`	Gaussian broadening (instrument-dependent term) (μs²/Å²).
`broad_gauss_size_g`	`Parameter`	Gaussian isotropic size broadening, additive to σ₂ (μs²/Å²).
`broad_gauss_strain_g`	`Parameter`	Gaussian isotropic strain broadening, additive to σ₁ (μs/Å).
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

rise_alpha_0 property writable

Back-to-back exponential rise α₀ (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

rise_alpha_1 property writable

Back-to-back exponential rise α₁ (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

decay_beta_0 property writable

Back-to-back exponential decay β₀ (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

decay_beta_1 property writable

Back-to-back exponential decay β₁ (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_gamma_0 property writable

Lorentzian broadening (microstrain effects) (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_gamma_1 property writable

Lorentzian broadening (dependent on d-spacing) (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_gamma_2 property writable

Lorentzian broadening (instrument-dependent term) (μs²/Å²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_size_l property writable

Lorentzian isotropic size broadening, additive to γ₂ (μs²/Å²).

broad_lorentz_strain_l property writable

Lorentzian isotropic strain broadening, additive to γ₁ (μs/Å).

cutoff_fwhm property writable

Peak-range cutoff in FWHMs (speed vs accuracy).

The profile is evaluated only within this many FWHMs of each peak. 0 (default) means no cutoff (the full range is computed); a positive value is a literal cutoff in FWHMs that mirrors FullProf's WDT (faster, truncates the peak tails). Reading returns the underlying descriptor; assigning updates its value.

broad_gauss_sigma_0 property writable

Gaussian broadening (instrumental resolution) (μs²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_sigma_1 property writable

Gaussian broadening (dependent on d-spacing) (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_sigma_2 property writable

Gaussian broadening (instrument-dependent term) (μs²/Å²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_size_g property writable

Gaussian isotropic size broadening, additive to σ₂ (μs²/Å²).

broad_gauss_strain_g property writable

Gaussian isotropic strain broadening, additive to σ₁ (μs/Å).

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

show_supported()

Print supported peak profiles with context-local aliases.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

TofDoubleJorgensenVonDreele()

Double back-to-back exponentials ⊗ pseudo-Voigt TOF profile.

Methods:

Name	Description
`show_supported`	Print supported peak profiles with context-local aliases.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`dexp_rise_alpha_1`	`Parameter`	Double-exp rise parameter α₁ (μs).
`dexp_rise_alpha_2`	`Parameter`	Double-exp rise parameter α₂ (μs/Å).
`dexp_decay_beta_00`	`Parameter`	Double-exp first-regime decay β₀₀ (μs).
`dexp_decay_beta_01`	`Parameter`	Double-exp first-regime decay β₀₁ (μs/Å).
`dexp_decay_beta_10`	`Parameter`	Double-exp second-regime decay β₁₀ (μs).
`dexp_switch_r_01`	`Parameter`	Double-exp switching function r₀₁.
`dexp_switch_r_02`	`Parameter`	Double-exp switching function r₀₂.
`dexp_switch_r_03`	`Parameter`	Double-exp switching function r₀₃.
`broad_lorentz_gamma_0`	`Parameter`	Lorentzian broadening (microstrain effects) (μs).
`broad_lorentz_gamma_1`	`Parameter`	Lorentzian broadening (dependent on d-spacing) (μs/Å).
`broad_lorentz_gamma_2`	`Parameter`	Lorentzian broadening (instrument-dependent term) (μs²/Å²).
`broad_lorentz_size_l`	`Parameter`	Lorentzian isotropic size broadening, additive to γ₂ (μs²/Å²).
`broad_lorentz_strain_l`	`Parameter`	Lorentzian isotropic strain broadening, additive to γ₁ (μs/Å).
`cutoff_fwhm`	`NumericDescriptor`	Peak-range cutoff in FWHMs (speed vs accuracy).
`broad_gauss_sigma_0`	`Parameter`	Gaussian broadening (instrumental resolution) (μs²).
`broad_gauss_sigma_1`	`Parameter`	Gaussian broadening (dependent on d-spacing) (μs/Å).
`broad_gauss_sigma_2`	`Parameter`	Gaussian broadening (instrument-dependent term) (μs²/Å²).
`broad_gauss_size_g`	`Parameter`	Gaussian isotropic size broadening, additive to σ₂ (μs²/Å²).
`broad_gauss_strain_g`	`Parameter`	Gaussian isotropic strain broadening, additive to σ₁ (μs/Å).
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

dexp_rise_alpha_1 property writable

Double-exp rise parameter α₁ (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

dexp_rise_alpha_2 property writable

Double-exp rise parameter α₂ (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

dexp_decay_beta_00 property writable

Double-exp first-regime decay β₀₀ (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

dexp_decay_beta_01 property writable

Double-exp first-regime decay β₀₁ (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

dexp_decay_beta_10 property writable

Double-exp second-regime decay β₁₀ (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

dexp_switch_r_01 property writable

Double-exp switching function r₀₁.

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

dexp_switch_r_02 property writable

Double-exp switching function r₀₂.

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

dexp_switch_r_03 property writable

Double-exp switching function r₀₃.

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_gamma_0 property writable

Lorentzian broadening (microstrain effects) (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_gamma_1 property writable

Lorentzian broadening (dependent on d-spacing) (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_gamma_2 property writable

Lorentzian broadening (instrument-dependent term) (μs²/Å²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_size_l property writable

Lorentzian isotropic size broadening, additive to γ₂ (μs²/Å²).

broad_lorentz_strain_l property writable

Lorentzian isotropic strain broadening, additive to γ₁ (μs/Å).

cutoff_fwhm property writable

Peak-range cutoff in FWHMs (speed vs accuracy).

The profile is evaluated only within this many FWHMs of each peak. 0 (default) means no cutoff (the full range is computed); a positive value is a literal cutoff in FWHMs that mirrors FullProf's WDT (faster, truncates the peak tails). Reading returns the underlying descriptor; assigning updates its value.

broad_gauss_sigma_0 property writable

Gaussian broadening (instrumental resolution) (μs²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_sigma_1 property writable

Gaussian broadening (dependent on d-spacing) (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_sigma_2 property writable

Gaussian broadening (instrument-dependent term) (μs²/Å²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_size_g property writable

Gaussian isotropic size broadening, additive to σ₂ (μs²/Å²).

broad_gauss_strain_g property writable

Gaussian isotropic strain broadening, additive to σ₁ (μs/Å).

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

show_supported()

Print supported peak profiles with context-local aliases.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

tof_mixins

Time-of-flight (TOF) peak-profile mixin classes.

Defines parameter mixins for TOF peak shapes based on the Jorgensen back-to-back exponential (BBE) formalism:

TofGaussianBroadeningMixin — σ₀, σ₁, σ₂
TofLorentzianBroadeningMixin — γ₀, γ₁, γ₂
TofBackToBackExponentialMixin — α₀, α₁ (rise), β₀, β₁ (decay)
TofDoubleExponentialMixin — α₁, α₂ (rise), β₀₀, β₀₁, β₁₀ (decay), r₀₁, r₀₂, r₀₃ (switching function) for double-BBE (Z-Rietveld type0m)

These are composed into concrete peak classes in tof.py.

Classes:

Name	Description
`TofGaussianBroadeningMixin`	TOF Gaussian broadening parameters σ₀, σ₁, σ₂.
`TofLorentzianBroadeningMixin`	TOF Lorentzian broadening parameters γ₀, γ₁, γ₂.
`TofBackToBackExponentialMixin`	Back-to-back exponential (BBE) rise and decay parameters.
`TofDoubleExponentialMixin`	Double back-to-back exponential parameters for Z-Rietveld type0m.

Classes

TofGaussianBroadeningMixin()

TOF Gaussian broadening parameters σ₀, σ₁, σ₂.

The constant term σ₀ defaults nonzero so every TOF profile has a finite peak width out of the box; σ₁ and σ₂ default to 0.

Attributes:

Name	Type	Description
`cutoff_fwhm`	`NumericDescriptor`	Peak-range cutoff in FWHMs (speed vs accuracy).
`broad_gauss_sigma_0`	`Parameter`	Gaussian broadening (instrumental resolution) (μs²).
`broad_gauss_sigma_1`	`Parameter`	Gaussian broadening (dependent on d-spacing) (μs/Å).
`broad_gauss_sigma_2`	`Parameter`	Gaussian broadening (instrument-dependent term) (μs²/Å²).
`broad_gauss_size_g`	`Parameter`	Gaussian isotropic size broadening, additive to σ₂ (μs²/Å²).
`broad_gauss_strain_g`	`Parameter`	Gaussian isotropic strain broadening, additive to σ₁ (μs/Å).

Attributes

cutoff_fwhm property writable

Peak-range cutoff in FWHMs (speed vs accuracy).

The profile is evaluated only within this many FWHMs of each peak. 0 (default) means no cutoff (the full range is computed); a positive value is a literal cutoff in FWHMs that mirrors FullProf's WDT (faster, truncates the peak tails). Reading returns the underlying descriptor; assigning updates its value.

broad_gauss_sigma_0 property writable

Gaussian broadening (instrumental resolution) (μs²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_sigma_1 property writable

Gaussian broadening (dependent on d-spacing) (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_sigma_2 property writable

Gaussian broadening (instrument-dependent term) (μs²/Å²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_gauss_size_g property writable

Gaussian isotropic size broadening, additive to σ₂ (μs²/Å²).

broad_gauss_strain_g property writable

Gaussian isotropic strain broadening, additive to σ₁ (μs/Å).

Methods:

TofLorentzianBroadeningMixin()

TOF Lorentzian broadening parameters γ₀, γ₁, γ₂.

Attributes:

Name	Type	Description
`broad_lorentz_gamma_0`	`Parameter`	Lorentzian broadening (microstrain effects) (μs).
`broad_lorentz_gamma_1`	`Parameter`	Lorentzian broadening (dependent on d-spacing) (μs/Å).
`broad_lorentz_gamma_2`	`Parameter`	Lorentzian broadening (instrument-dependent term) (μs²/Å²).
`broad_lorentz_size_l`	`Parameter`	Lorentzian isotropic size broadening, additive to γ₂ (μs²/Å²).
`broad_lorentz_strain_l`	`Parameter`	Lorentzian isotropic strain broadening, additive to γ₁ (μs/Å).

Attributes

broad_lorentz_gamma_0 property writable

Lorentzian broadening (microstrain effects) (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_gamma_1 property writable

Lorentzian broadening (dependent on d-spacing) (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_gamma_2 property writable

Lorentzian broadening (instrument-dependent term) (μs²/Å²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_lorentz_size_l property writable

Lorentzian isotropic size broadening, additive to γ₂ (μs²/Å²).

broad_lorentz_strain_l property writable

Lorentzian isotropic strain broadening, additive to γ₁ (μs/Å).

Methods:

TofBackToBackExponentialMixin()

Back-to-back exponential (BBE) rise and decay parameters.

Rise parameters α₀, α₁ and decay parameters β₀, β₁ follow Von Dreele, Jorgensen & Windsor, J. Appl. Cryst. 15, 581 (1982).

The rise α₁ and decay β₀ default nonzero so the profile is normalisable and the peak is visible; refine per instrument.

Attributes:

Name	Type	Description
`rise_alpha_0`	`Parameter`	Back-to-back exponential rise α₀ (μs).
`rise_alpha_1`	`Parameter`	Back-to-back exponential rise α₁ (μs/Å).
`decay_beta_0`	`Parameter`	Back-to-back exponential decay β₀ (μs).
`decay_beta_1`	`Parameter`	Back-to-back exponential decay β₁ (μs/Å).

Attributes

rise_alpha_0 property writable

Back-to-back exponential rise α₀ (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

rise_alpha_1 property writable

Back-to-back exponential rise α₁ (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

decay_beta_0 property writable

Back-to-back exponential decay β₀ (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

decay_beta_1 property writable

Back-to-back exponential decay β₁ (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

Methods:

TofDoubleExponentialMixin()

Double back-to-back exponential parameters for Z-Rietveld type0m.

Rise parameters α₁, α₂, decay parameters β₀₀, β₀₁, β₁₀ for two exponential regimes, and switching-function parameters r₀₁, r₀₂, r₀₃.

α₁, β₀₀, β₁₀ and r₀₁ default nonzero so both regimes stay finite and blended; an all-zero set produces NaN. Refine per instrument.

Attributes:

Name	Type	Description
`dexp_rise_alpha_1`	`Parameter`	Double-exp rise parameter α₁ (μs).
`dexp_rise_alpha_2`	`Parameter`	Double-exp rise parameter α₂ (μs/Å).
`dexp_decay_beta_00`	`Parameter`	Double-exp first-regime decay β₀₀ (μs).
`dexp_decay_beta_01`	`Parameter`	Double-exp first-regime decay β₀₁ (μs/Å).
`dexp_decay_beta_10`	`Parameter`	Double-exp second-regime decay β₁₀ (μs).
`dexp_switch_r_01`	`Parameter`	Double-exp switching function r₀₁.
`dexp_switch_r_02`	`Parameter`	Double-exp switching function r₀₂.
`dexp_switch_r_03`	`Parameter`	Double-exp switching function r₀₃.

Attributes

dexp_rise_alpha_1 property writable

Double-exp rise parameter α₁ (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

dexp_rise_alpha_2 property writable

Double-exp rise parameter α₂ (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

dexp_decay_beta_00 property writable

Double-exp first-regime decay β₀₀ (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

dexp_decay_beta_01 property writable

Double-exp first-regime decay β₀₁ (μs/Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

dexp_decay_beta_10 property writable

Double-exp second-regime decay β₁₀ (μs).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

dexp_switch_r_01 property writable

Double-exp switching function r₀₁.

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

dexp_switch_r_02 property writable

Double-exp switching function r₀₂.

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

dexp_switch_r_03 property writable

Double-exp switching function r₀₃.

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

Methods:

total

Total-scattering (PDF) peak profile classes.

Classes:

Name	Description
`TotalGaussianDampedSinc`	Gaussian-damped sinc peak for total scattering (PDF).

Classes

TotalGaussianDampedSinc()

Gaussian-damped sinc peak for total scattering (PDF).

Methods:

Name	Description
`show_supported`	Print supported peak profiles with context-local aliases.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`damp_q`	`Parameter`	Q-resolution damping for high-r PDF peak amplitude (Å⁻¹).
`broad_q`	`Parameter`	Quadratic peak broadening from thermal uncertainty (Å⁻²).
`cutoff_q`	`Parameter`	Q-value cutoff for Fourier transform (Å⁻¹).
`sharp_delta_1`	`Parameter`	PDF peak sharpening coefficient (1/r dependence) (Å).
`sharp_delta_2`	`Parameter`	PDF peak sharpening coefficient (1/r² dependence) (Å²).
`damp_particle_diameter`	`Parameter`	Particle diameter for spherical envelope damping correction (Å).
`type`	`str`	Active factory tag for this category.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

damp_q property writable

Q-resolution damping for high-r PDF peak amplitude (Å⁻¹).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_q property writable

Quadratic peak broadening from thermal uncertainty (Å⁻²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

cutoff_q property writable

Q-value cutoff for Fourier transform (Å⁻¹).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

sharp_delta_1 property writable

PDF peak sharpening coefficient (1/r dependence) (Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

sharp_delta_2 property writable

PDF peak sharpening coefficient (1/r² dependence) (Å²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

damp_particle_diameter property writable

Particle diameter for spherical envelope damping correction (Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

type property writable

Active factory tag for this category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

show_supported()

Print supported peak profiles with context-local aliases.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

total_mixins

Total scattering / PDF peak-profile component classes.

This module provides classes that add broadening and asymmetry parameters. They are composed into concrete peak classes elsewhere via multiple inheritance.

Classes:

Name	Description
`TotalBroadeningMixin`	PDF broadening/damping/sharpening parameters.

Classes

TotalBroadeningMixin()

PDF broadening/damping/sharpening parameters.

Attributes:

Name	Type	Description
`damp_q`	`Parameter`	Q-resolution damping for high-r PDF peak amplitude (Å⁻¹).
`broad_q`	`Parameter`	Quadratic peak broadening from thermal uncertainty (Å⁻²).
`cutoff_q`	`Parameter`	Q-value cutoff for Fourier transform (Å⁻¹).
`sharp_delta_1`	`Parameter`	PDF peak sharpening coefficient (1/r dependence) (Å).
`sharp_delta_2`	`Parameter`	PDF peak sharpening coefficient (1/r² dependence) (Å²).
`damp_particle_diameter`	`Parameter`	Particle diameter for spherical envelope damping correction (Å).

Attributes

damp_q property writable

Q-resolution damping for high-r PDF peak amplitude (Å⁻¹).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

broad_q property writable

Quadratic peak broadening from thermal uncertainty (Å⁻²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

cutoff_q property writable

Q-value cutoff for Fourier transform (Å⁻¹).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

sharp_delta_1 property writable

PDF peak sharpening coefficient (1/r dependence) (Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

sharp_delta_2 property writable

PDF peak sharpening coefficient (1/r² dependence) (Å²).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

damp_particle_diameter property writable

Particle diameter for spherical envelope damping correction (Å).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter value.

Methods:

`pref_orient`

Preferred-orientation category (March-Dollase) for textured powders.

Modules:

Name	Description
`default`	Per-structure March-Dollase preferred-orientation corrections.
`factory`	Preferred-orientation factory — delegates entirely to `FactoryBase`.

Classes

Modules

default

Per-structure March-Dollase preferred-orientation corrections.

Classes:

Name	Description
`PrefOrient`	March-Dollase preferred-orientation correction for one structure.
`PrefOrients`	Collection of per-structure preferred-orientation corrections.

Classes

PrefOrient()

March-Dollase preferred-orientation correction for one structure.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`structure_id`	`StringDescriptor`	Identifier of the corrected structure.
`march_r`	`Parameter`	March coefficient (1 = no preferred orientation).
`index_h`	`IntegerDescriptor`	Texture-axis Miller index h.
`index_k`	`IntegerDescriptor`	Texture-axis Miller index k.
`index_l`	`IntegerDescriptor`	Texture-axis Miller index l.
`march_random_fract`	`Parameter`	Random (untextured) fraction; 0 = pure March-Dollase.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

structure_id property writable

Identifier of the corrected structure.

march_r property writable

March coefficient (1 = no preferred orientation).

index_h property writable

Texture-axis Miller index h.

index_k property writable

Texture-axis Miller index k.

index_l property writable

Texture-axis Miller index l.

march_random_fract property writable

Random (untextured) fraction; 0 = pure March-Dollase.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

PrefOrients()

Collection of per-structure preferred-orientation corrections.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.

Attributes:

Name	Type	Description
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.

Attributes

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

factory

Preferred-orientation factory — delegates entirely to FactoryBase.

Classes:

Name	Description
`PrefOrientFactory`	Create preferred-orientation collections by tag.

Classes

PrefOrientFactory

Create preferred-orientation collections by tag.

Methods:

Name	Description
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

`refln`

Reflection categories for powder and single-crystal experiments.

Modules:

Name	Description
`bragg_pd`	Calculated powder reflection categories for CWL and TOF.
`bragg_sc`	Single-crystal reflection categories for CWL and TOF.
`factory`	Reflection collection factory — delegates to `FactoryBase`.

Classes

Modules

bragg_pd

Calculated powder reflection categories for CWL and TOF.

Classes:

Name	Description
`PowderReflnBase`	Single calculated powder reflection row.
`PowderCwlRefln`	Single calculated powder reflection row for CWL experiments.
`PowderTofRefln`	Single calculated powder reflection row for TOF experiments.
`PowderReflnDataBase`	Base collection for calculated powder reflection rows.
`PowderCwlReflnData`	Calculated powder reflection collection for CWL experiments.
`PowderTofReflnData`	Calculated powder reflection collection for TOF experiments.

Classes

PowderReflnBase()

Single calculated powder reflection row.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`structure_id`	`StringDescriptor`	Linked-structure identifier for this reflection.
`f_calc`	`NumericDescriptor`	Calculated structure-factor amplitude for this reflection.
`f_squared_calc`	`NumericDescriptor`	Calculated structure-factor amplitude squared.
`parameters`	`list`	Powder reflection descriptors serialized in CIF loops.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`as_cif`	`str`	Return CIF representation of this object.
`id`	`StringDescriptor`	Identifier of the reflection.
`d_spacing`	`NumericDescriptor`	Distance between lattice planes for this reflection (Å).
`sin_theta_over_lambda`	`NumericDescriptor`	The sin(θ)/λ value for this reflection (Å⁻¹).
`index_h`	`NumericDescriptor`	Miller index h of a measured reflection.
`index_k`	`NumericDescriptor`	Miller index k of a measured reflection.
`index_l`	`NumericDescriptor`	Miller index l of a measured reflection.
`intensity_meas`	`NumericDescriptor`	The intensity of the reflection derived from the measurements.
`intensity_meas_su`	`NumericDescriptor`	Standard uncertainty of the measured intensity.
`intensity_calc`	`NumericDescriptor`	Intensity of the reflection calculated from atom site data.

Attributes

structure_id property

Linked-structure identifier for this reflection.

f_calc property

Calculated structure-factor amplitude for this reflection.

f_squared_calc property

Calculated structure-factor amplitude squared.

parameters property

Powder reflection descriptors serialized in CIF loops.

unique_name property

Fully qualified name: datablock, category, entry.

as_cif property

Return CIF representation of this object.

id property

Identifier of the reflection.

Reading this property returns the underlying StringDescriptor object.

d_spacing property

Distance between lattice planes for this reflection (Å).

Reading this property returns the underlying NumericDescriptor object.

sin_theta_over_lambda property

The sin(θ)/λ value for this reflection (Å⁻¹).

Reading this property returns the underlying NumericDescriptor object.

index_h property

Miller index h of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

index_k property

Miller index k of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

index_l property

Miller index l of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

intensity_meas property

The intensity of the reflection derived from the measurements.

Reading this property returns the underlying NumericDescriptor object.

intensity_meas_su property

Standard uncertainty of the measured intensity.

Reading this property returns the underlying NumericDescriptor object.

intensity_calc property

Intensity of the reflection calculated from atom site data.

Reading this property returns the underlying NumericDescriptor object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

PowderCwlRefln()

Single calculated powder reflection row for CWL experiments.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`two_theta`	`NumericDescriptor`	Calculated 2theta position for this reflection.
`parameters`	`list`	Powder CWL reflection descriptors serialized in CIF loops.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`as_cif`	`str`	Return CIF representation of this object.
`id`	`StringDescriptor`	Identifier of the reflection.
`d_spacing`	`NumericDescriptor`	Distance between lattice planes for this reflection (Å).
`sin_theta_over_lambda`	`NumericDescriptor`	The sin(θ)/λ value for this reflection (Å⁻¹).
`index_h`	`NumericDescriptor`	Miller index h of a measured reflection.
`index_k`	`NumericDescriptor`	Miller index k of a measured reflection.
`index_l`	`NumericDescriptor`	Miller index l of a measured reflection.
`intensity_meas`	`NumericDescriptor`	The intensity of the reflection derived from the measurements.
`intensity_meas_su`	`NumericDescriptor`	Standard uncertainty of the measured intensity.
`intensity_calc`	`NumericDescriptor`	Intensity of the reflection calculated from atom site data.
`structure_id`	`StringDescriptor`	Linked-structure identifier for this reflection.
`f_calc`	`NumericDescriptor`	Calculated structure-factor amplitude for this reflection.
`f_squared_calc`	`NumericDescriptor`	Calculated structure-factor amplitude squared.

Attributes

two_theta property

Calculated 2theta position for this reflection.

parameters property

Powder CWL reflection descriptors serialized in CIF loops.

unique_name property

Fully qualified name: datablock, category, entry.

as_cif property

Return CIF representation of this object.

id property

Identifier of the reflection.

Reading this property returns the underlying StringDescriptor object.

d_spacing property

Distance between lattice planes for this reflection (Å).

Reading this property returns the underlying NumericDescriptor object.

sin_theta_over_lambda property

The sin(θ)/λ value for this reflection (Å⁻¹).

Reading this property returns the underlying NumericDescriptor object.

index_h property

Miller index h of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

index_k property

Miller index k of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

index_l property

Miller index l of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

intensity_meas property

The intensity of the reflection derived from the measurements.

Reading this property returns the underlying NumericDescriptor object.

intensity_meas_su property

Standard uncertainty of the measured intensity.

Reading this property returns the underlying NumericDescriptor object.

intensity_calc property

Intensity of the reflection calculated from atom site data.

Reading this property returns the underlying NumericDescriptor object.

structure_id property

Linked-structure identifier for this reflection.

f_calc property

Calculated structure-factor amplitude for this reflection.

f_squared_calc property

Calculated structure-factor amplitude squared.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

PowderTofRefln()

Single calculated powder reflection row for TOF experiments.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`time_of_flight`	`NumericDescriptor`	Calculated time-of-flight position for this reflection.
`parameters`	`list`	Powder TOF reflection descriptors serialized in CIF loops.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`as_cif`	`str`	Return CIF representation of this object.
`id`	`StringDescriptor`	Identifier of the reflection.
`d_spacing`	`NumericDescriptor`	Distance between lattice planes for this reflection (Å).
`sin_theta_over_lambda`	`NumericDescriptor`	The sin(θ)/λ value for this reflection (Å⁻¹).
`index_h`	`NumericDescriptor`	Miller index h of a measured reflection.
`index_k`	`NumericDescriptor`	Miller index k of a measured reflection.
`index_l`	`NumericDescriptor`	Miller index l of a measured reflection.
`intensity_meas`	`NumericDescriptor`	The intensity of the reflection derived from the measurements.
`intensity_meas_su`	`NumericDescriptor`	Standard uncertainty of the measured intensity.
`intensity_calc`	`NumericDescriptor`	Intensity of the reflection calculated from atom site data.
`structure_id`	`StringDescriptor`	Linked-structure identifier for this reflection.
`f_calc`	`NumericDescriptor`	Calculated structure-factor amplitude for this reflection.
`f_squared_calc`	`NumericDescriptor`	Calculated structure-factor amplitude squared.

Attributes

time_of_flight property

Calculated time-of-flight position for this reflection.

parameters property

Powder TOF reflection descriptors serialized in CIF loops.

unique_name property

Fully qualified name: datablock, category, entry.

as_cif property

Return CIF representation of this object.

id property

Identifier of the reflection.

Reading this property returns the underlying StringDescriptor object.

d_spacing property

Distance between lattice planes for this reflection (Å).

Reading this property returns the underlying NumericDescriptor object.

sin_theta_over_lambda property

The sin(θ)/λ value for this reflection (Å⁻¹).

Reading this property returns the underlying NumericDescriptor object.

index_h property

Miller index h of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

index_k property

Miller index k of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

index_l property

Miller index l of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

intensity_meas property

The intensity of the reflection derived from the measurements.

Reading this property returns the underlying NumericDescriptor object.

intensity_meas_su property

Standard uncertainty of the measured intensity.

Reading this property returns the underlying NumericDescriptor object.

intensity_calc property

Intensity of the reflection calculated from atom site data.

Reading this property returns the underlying NumericDescriptor object.

structure_id property

Linked-structure identifier for this reflection.

f_calc property

Calculated structure-factor amplitude for this reflection.

f_squared_calc property

Calculated structure-factor amplitude squared.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

PowderReflnDataBase(item_type)

Base collection for calculated powder reflection rows.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.

Attributes:

Name	Type	Description
`id`	`np.ndarray`	Reflection identifiers for all rows.
`structure_id`	`np.ndarray`	Linked-structure identifiers for all rows.
`d_spacing`	`np.ndarray`	D-spacing values for all rows.
`sin_theta_over_lambda`	`np.ndarray`	sin(theta)/lambda values for all rows.
`index_h`	`np.ndarray`	Miller h indices for all rows.
`index_k`	`np.ndarray`	Miller k indices for all rows.
`index_l`	`np.ndarray`	Miller l indices for all rows.
`f_calc`	`np.ndarray`	Calculated structure-factor amplitudes for all rows.
`f_squared_calc`	`np.ndarray`	Calculated structure-factor amplitudes squared for all rows.
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.

Attributes

id property

Reflection identifiers for all rows.

structure_id property

Linked-structure identifiers for all rows.

d_spacing property

D-spacing values for all rows.

sin_theta_over_lambda property

sin(theta)/lambda values for all rows.

index_h property

Miller h indices for all rows.

index_k property

Miller k indices for all rows.

index_l property

Miller l indices for all rows.

f_calc property

Calculated structure-factor amplitudes for all rows.

f_squared_calc property

Calculated structure-factor amplitudes squared for all rows.

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

PowderCwlReflnData()

Calculated powder reflection collection for CWL experiments.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.

Attributes:

Name	Type	Description
`two_theta`	`np.ndarray`	Calculated 2theta positions for all rows.
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.
`id`	`np.ndarray`	Reflection identifiers for all rows.
`structure_id`	`np.ndarray`	Linked-structure identifiers for all rows.
`d_spacing`	`np.ndarray`	D-spacing values for all rows.
`sin_theta_over_lambda`	`np.ndarray`	sin(theta)/lambda values for all rows.
`index_h`	`np.ndarray`	Miller h indices for all rows.
`index_k`	`np.ndarray`	Miller k indices for all rows.
`index_l`	`np.ndarray`	Miller l indices for all rows.
`f_calc`	`np.ndarray`	Calculated structure-factor amplitudes for all rows.
`f_squared_calc`	`np.ndarray`	Calculated structure-factor amplitudes squared for all rows.

Attributes

two_theta property

Calculated 2theta positions for all rows.

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

id property

Reflection identifiers for all rows.

structure_id property

Linked-structure identifiers for all rows.

d_spacing property

D-spacing values for all rows.

sin_theta_over_lambda property

sin(theta)/lambda values for all rows.

index_h property

Miller h indices for all rows.

index_k property

Miller k indices for all rows.

index_l property

Miller l indices for all rows.

f_calc property

Calculated structure-factor amplitudes for all rows.

f_squared_calc property

Calculated structure-factor amplitudes squared for all rows.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

PowderTofReflnData()

Calculated powder reflection collection for TOF experiments.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.

Attributes:

Name	Type	Description
`time_of_flight`	`np.ndarray`	Calculated time-of-flight positions for all rows.
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.
`id`	`np.ndarray`	Reflection identifiers for all rows.
`structure_id`	`np.ndarray`	Linked-structure identifiers for all rows.
`d_spacing`	`np.ndarray`	D-spacing values for all rows.
`sin_theta_over_lambda`	`np.ndarray`	sin(theta)/lambda values for all rows.
`index_h`	`np.ndarray`	Miller h indices for all rows.
`index_k`	`np.ndarray`	Miller k indices for all rows.
`index_l`	`np.ndarray`	Miller l indices for all rows.
`f_calc`	`np.ndarray`	Calculated structure-factor amplitudes for all rows.
`f_squared_calc`	`np.ndarray`	Calculated structure-factor amplitudes squared for all rows.

Attributes

time_of_flight property

Calculated time-of-flight positions for all rows.

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

id property

Reflection identifiers for all rows.

structure_id property

Linked-structure identifiers for all rows.

d_spacing property

D-spacing values for all rows.

sin_theta_over_lambda property

sin(theta)/lambda values for all rows.

index_h property

Miller h indices for all rows.

index_k property

Miller k indices for all rows.

index_l property

Miller l indices for all rows.

f_calc property

Calculated structure-factor amplitudes for all rows.

f_squared_calc property

Calculated structure-factor amplitudes squared for all rows.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

bragg_sc

Single-crystal reflection categories for CWL and TOF.

Classes:

Name	Description
`Refln`	Single reflection for single-crystal diffraction data.
`TofRefln`	TOF single-crystal reflection with a per-reflection wavelength.
`ReflnDataBase`	Base collection of reflections for single-crystal diffraction data.
`CwlReflnData`	Collection of reflections for CWL single-crystal diffraction data.
`TofReflnData`	Collection of reflections for TOF single-crystal diffraction data.

Classes

Refln()

Single reflection for single-crystal diffraction data.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`id`	`StringDescriptor`	Identifier of the reflection.
`d_spacing`	`NumericDescriptor`	Distance between lattice planes for this reflection (Å).
`sin_theta_over_lambda`	`NumericDescriptor`	The sin(θ)/λ value for this reflection (Å⁻¹).
`index_h`	`NumericDescriptor`	Miller index h of a measured reflection.
`index_k`	`NumericDescriptor`	Miller index k of a measured reflection.
`index_l`	`NumericDescriptor`	Miller index l of a measured reflection.
`intensity_meas`	`NumericDescriptor`	The intensity of the reflection derived from the measurements.
`intensity_meas_su`	`NumericDescriptor`	Standard uncertainty of the measured intensity.
`intensity_calc`	`NumericDescriptor`	Intensity of the reflection calculated from atom site data.
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.

Attributes

id property

Identifier of the reflection.

Reading this property returns the underlying StringDescriptor object.

d_spacing property

Distance between lattice planes for this reflection (Å).

Reading this property returns the underlying NumericDescriptor object.

sin_theta_over_lambda property

The sin(θ)/λ value for this reflection (Å⁻¹).

Reading this property returns the underlying NumericDescriptor object.

index_h property

Miller index h of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

index_k property

Miller index k of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

index_l property

Miller index l of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

intensity_meas property

The intensity of the reflection derived from the measurements.

Reading this property returns the underlying NumericDescriptor object.

intensity_meas_su property

Standard uncertainty of the measured intensity.

Reading this property returns the underlying NumericDescriptor object.

intensity_calc property

Intensity of the reflection calculated from atom site data.

Reading this property returns the underlying NumericDescriptor object.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

TofRefln()

TOF single-crystal reflection with a per-reflection wavelength.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print parameters, other properties, and methods.
`from_cif`	Populate this item from a CIF block.

Attributes:

Name	Type	Description
`wavelength`	`NumericDescriptor`	Mean wavelength of radiation for this reflection (Å).
`unique_name`	`str`	Fully qualified name: datablock, category, entry.
`parameters`	`list`	All GenericDescriptorBase instances on this item.
`as_cif`	`str`	Return CIF representation of this object.
`id`	`StringDescriptor`	Identifier of the reflection.
`d_spacing`	`NumericDescriptor`	Distance between lattice planes for this reflection (Å).
`sin_theta_over_lambda`	`NumericDescriptor`	The sin(θ)/λ value for this reflection (Å⁻¹).
`index_h`	`NumericDescriptor`	Miller index h of a measured reflection.
`index_k`	`NumericDescriptor`	Miller index k of a measured reflection.
`index_l`	`NumericDescriptor`	Miller index l of a measured reflection.
`intensity_meas`	`NumericDescriptor`	The intensity of the reflection derived from the measurements.
`intensity_meas_su`	`NumericDescriptor`	Standard uncertainty of the measured intensity.
`intensity_calc`	`NumericDescriptor`	Intensity of the reflection calculated from atom site data.

Attributes

wavelength property

Mean wavelength of radiation for this reflection (Å).

Reading this property returns the underlying NumericDescriptor object.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

as_cif property

Return CIF representation of this object.

id property

Identifier of the reflection.

Reading this property returns the underlying StringDescriptor object.

d_spacing property

Distance between lattice planes for this reflection (Å).

Reading this property returns the underlying NumericDescriptor object.

sin_theta_over_lambda property

The sin(θ)/λ value for this reflection (Å⁻¹).

Reading this property returns the underlying NumericDescriptor object.

index_h property

Miller index h of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

index_k property

Miller index k of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

index_l property

Miller index l of a measured reflection.

Reading this property returns the underlying NumericDescriptor object.

intensity_meas property

The intensity of the reflection derived from the measurements.

Reading this property returns the underlying NumericDescriptor object.

intensity_meas_su property

Standard uncertainty of the measured intensity.

Reading this property returns the underlying NumericDescriptor object.

intensity_calc property

Intensity of the reflection calculated from atom site data.

Reading this property returns the underlying NumericDescriptor object.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print parameters, other properties, and methods.

from_cif(block, idx=0)

Populate this item from a CIF block.

ReflnDataBase(item_type)

Base collection of reflections for single-crystal diffraction data.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.

Attributes:

Name	Type	Description
`d_spacing`	`np.ndarray`	D-spacing values for all reflection data points.
`sin_theta_over_lambda`	`np.ndarray`	sinθ/λ values for all reflection data points.
`index_h`	`np.ndarray`	Miller h indices for all reflection data points.
`index_k`	`np.ndarray`	Miller k indices for all reflection data points.
`index_l`	`np.ndarray`	Miller l indices for all reflection data points.
`intensity_meas`	`np.ndarray`	Measured structure-factor intensities for all reflections.
`intensity_meas_su`	`np.ndarray`	Standard uncertainties of the measured intensities.
`intensity_calc`	`np.ndarray`	Calculated intensities for all reflections.
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.

Attributes

d_spacing property

D-spacing values for all reflection data points.

sin_theta_over_lambda property

sinθ/λ values for all reflection data points.

index_h property

Miller h indices for all reflection data points.

index_k property

Miller k indices for all reflection data points.

index_l property

Miller l indices for all reflection data points.

intensity_meas property

Measured structure-factor intensities for all reflections.

intensity_meas_su property

Standard uncertainties of the measured intensities.

intensity_calc property

Calculated intensities for all reflections.

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

CwlReflnData()

Collection of reflections for CWL single-crystal diffraction data.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.

Attributes:

Name	Type	Description
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.
`d_spacing`	`np.ndarray`	D-spacing values for all reflection data points.
`sin_theta_over_lambda`	`np.ndarray`	sinθ/λ values for all reflection data points.
`index_h`	`np.ndarray`	Miller h indices for all reflection data points.
`index_k`	`np.ndarray`	Miller k indices for all reflection data points.
`index_l`	`np.ndarray`	Miller l indices for all reflection data points.
`intensity_meas`	`np.ndarray`	Measured structure-factor intensities for all reflections.
`intensity_meas_su`	`np.ndarray`	Standard uncertainties of the measured intensities.
`intensity_calc`	`np.ndarray`	Calculated intensities for all reflections.

Attributes

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

d_spacing property

D-spacing values for all reflection data points.

sin_theta_over_lambda property

sinθ/λ values for all reflection data points.

index_h property

Miller h indices for all reflection data points.

index_k property

Miller k indices for all reflection data points.

index_l property

Miller l indices for all reflection data points.

intensity_meas property

Measured structure-factor intensities for all reflections.

intensity_meas_su property

Standard uncertainties of the measured intensities.

intensity_calc property

Calculated intensities for all reflections.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

TofReflnData()

Collection of reflections for TOF single-crystal diffraction data.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, then mark the parent datablock dirty.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`from_cif`	Populate this collection from a CIF block.
`add`	Insert or replace a pre-built item into the collection.
`create`	Create a new item with the given attributes and add it.

Attributes:

Name	Type	Description
`wavelength`	`np.ndarray`	Wavelengths associated with each reflection.
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all items in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`scalar_descriptors`	`list`	Collection-level descriptors serialized outside the loop.
`d_spacing`	`np.ndarray`	D-spacing values for all reflection data points.
`sin_theta_over_lambda`	`np.ndarray`	sinθ/λ values for all reflection data points.
`index_h`	`np.ndarray`	Miller h indices for all reflection data points.
`index_k`	`np.ndarray`	Miller k indices for all reflection data points.
`index_l`	`np.ndarray`	Miller l indices for all reflection data points.
`intensity_meas`	`np.ndarray`	Measured structure-factor intensities for all reflections.
`intensity_meas_su`	`np.ndarray`	Standard uncertainties of the measured intensities.
`intensity_calc`	`np.ndarray`	Calculated intensities for all reflections.

Attributes

wavelength property

Wavelengths associated with each reflection.

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all items in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

scalar_descriptors property

Collection-level descriptors serialized outside the loop.

d_spacing property

D-spacing values for all reflection data points.

sin_theta_over_lambda property

sinθ/λ values for all reflection data points.

index_h property

Miller h indices for all reflection data points.

index_k property

Miller k indices for all reflection data points.

index_l property

Miller l indices for all reflection data points.

intensity_meas property

Measured structure-factor intensities for all reflections.

intensity_meas_su property

Standard uncertainties of the measured intensities.

intensity_calc property

Calculated intensities for all reflections.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, then mark the parent datablock dirty.

Layers dirty-marking on :meth:CollectionBase.clear, mirroring how :meth:add layers it on the base insert.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

from_cif(block)

Populate this collection from a CIF block.

add(item)

Insert or replace a pre-built item into the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `CategoryItem` instance to add.	required

create(**kwargs)

Create a new item with the given attributes and add it.

A default instance of the collection's item type is created, then each keyword argument is applied via setattr.

Parameters:

Name	Type	Description	Default
`**kwargs`	`object`	Attribute names and values for the new item.	`{}`

Functions:

factory

Reflection collection factory — delegates to FactoryBase.

Classes:

Name	Description
`ReflnFactory`	Factory for creating reflection collections.

Classes

ReflnFactory

Factory for creating reflection collections.

Methods:

Name	Description
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

`collection`

Collection of experiment data blocks.

Classes:

Name	Description
`Experiments`	Collection of Experiment data blocks.

Classes

`Experiments()`

Collection of Experiment data blocks.

Provides convenience constructors for common creation patterns and helper methods for simple presentation of collection contents.

Methods:

Name	Description
`create`	Add an experiment without associating a data file.
`add_from_cif_str`	Add an experiment from a CIF string.
`add_from_cif_path`	Add an experiment from a CIF file path.
`add_from_edi_path`	Add an experiment from an Edi file.
`add_from_data_path`	Add an experiment from a data file path.
`show_names`	List all experiment names in the collection.
`show_params`	Show parameters of all experiments in the collection.
`__str__`	Human-readable representation of this component.
`__repr__`	Return the developer representation of this object.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and contained items.
`__getitem__`	Return an item by name or positional index.
`__setitem__`	Insert or replace an item under the given identity key.
`__delitem__`	Delete an item by key or raise `KeyError` if missing.
`__contains__`	Check whether an item with the given key exists.
`__iter__`	Iterate over items in insertion order.
`__len__`	Return the number of items in the collection.
`remove`	Remove an item by its key.
`clear`	Remove every item, unlinking each from this collection.
`keys`	Yield keys for all items in insertion order.
`values`	Yield items in insertion order.
`items`	Yield `(key, item)` pairs in insertion order.
`add`	Add a pre-built item to the collection.

Attributes:

Name	Type	Description
`unique_name`	`str \| None`	Return None; collections have no unique name.
`parameters`	`list`	All parameters from all datablocks in this collection.
`as_cif`	`str`	Return CIF representation of this object.
`names`	`list[str \| None]`	List of all item keys in the collection.
`fittable_parameters`	`list`	All Parameters not blocked by constraints or symmetry.
`free_parameters`	`list`	All fittable parameters that are currently marked as free.

Attributes

unique_name property

Return None; collections have no unique name.

parameters property

All parameters from all datablocks in this collection.

as_cif property

Return CIF representation of this object.

names property

List of all item keys in the collection.

fittable_parameters property

All Parameters not blocked by constraints or symmetry.

free_parameters property

All fittable parameters that are currently marked as free.

Methods:

create(*, name, sample_form=None, beam_mode=None, radiation_probe=None, scattering_type=None)

Add an experiment without associating a data file.

Parameters:

Name	Type	Description	Default
`name`	`str`	Experiment identifier.	required
`sample_form`	`str \| None`	Sample form (e.g. `'powder'`).	`None`
`beam_mode`	`str \| None`	Beam mode (e.g. `'constant wavelength'`).	`None`
`radiation_probe`	`str \| None`	Radiation probe (e.g. `'neutron'`).	`None`
`scattering_type`	`str \| None`	Scattering type (e.g. `'bragg'`).	`None`

add_from_cif_str(cif_str)

Add an experiment from a CIF string.

Parameters:

Name	Type	Description	Default
`cif_str`	`str`	Full CIF document as a string.	required

add_from_cif_path(cif_path)

Add an experiment from a CIF file path.

Parameters:

Name	Type	Description	Default
`cif_path`	`str`	Path to a CIF document.	required

add_from_edi_path(edi_path)

Add an experiment from an Edi file.

Parameters:

Name	Type	Description	Default
`edi_path`	`str`	Path to an Edi experiment file.	required

add_from_data_path(*, name, data_path, sample_form=None, beam_mode=None, radiation_probe=None, scattering_type=None)

Add an experiment from a data file path.

Parameters:

Name	Type	Description	Default
`name`	`str`	Experiment identifier.	required
`data_path`	`str`	Path to the measured data file.	required
`sample_form`	`str \| None`	Sample form (e.g. `'powder'`).	`None`
`beam_mode`	`str \| None`	Beam mode (e.g. `'constant wavelength'`).	`None`
`radiation_probe`	`str \| None`	Radiation probe (e.g. `'neutron'`).	`None`
`scattering_type`	`str \| None`	Scattering type (e.g. `'bragg'`).	`None`

show_names()

List all experiment names in the collection.

show_params()

Show parameters of all experiments in the collection.

__str__()

Human-readable representation of this component.

__repr__()

Return the developer representation of this object.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and contained items.

__getitem__(key)

Return an item by name or positional index.

Parameters:

Name	Type	Description	Default
`key`	`str \| int`	Identity key (str) or zero-based positional index (int).	required

Returns:

Type	Description
`GuardedBase`	The item matching the given key or index.

Raises:

Type	Description
`TypeError`	If key is neither `str` nor `int`.

__setitem__(name, item)

Insert or replace an item under the given identity key.

__delitem__(name)

Delete an item by key or raise KeyError if missing.

__contains__(name)

Check whether an item with the given key exists.

__iter__()

Iterate over items in insertion order.

__len__()

Return the number of items in the collection.

remove(name)

Remove an item by its key.

Parameters:

Name	Type	Description	Default
`name`	`str`	Identity key of the item to remove.	required

clear()

Remove every item, unlinking each from this collection.

Delegates to :meth:_adopt_items with an empty list: every child has _parent cleared, _items is emptied, and the index is rebuilt, matching the invariants __delitem__ keeps.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

add(item)

Add a pre-built item to the collection.

Parameters:

Name	Type	Description	Default
`item`	`object`	A `DatablockItem` instance (e.g. a `Structure` or `ExperimentBase` subclass).	required

Functions:

`item`

Experiment datablock items for Bragg and total scattering.

Modules:

Name	Description
`base`	Base classes for experiment datablock items.
`bragg_pd`	Bragg powder diffraction experiment datablock.
`bragg_sc`	Bragg single-crystal CWL and TOF experiment datablocks.
`enums`	Enumerations for experiment configuration (forms, modes, types).
`factory`	Factory for creating experiment instances from various inputs.
`total_pd`	Total scattering (PDF) powder experiment datablock item.

Classes

Modules

`base`

Base classes for experiment datablock items.

Classes:

Name	Description
`ExperimentBase`	Base class for all experiment datablock items.
`ScExperimentBase`	Base class for all single crystal experiments.
`PdExperimentBase`	Base class for all powder experiments.

Functions:

Name	Description
`intensity_category_for`	Return the category exposing measured and calculated values.

Classes

ExperimentBase(*, name, experiment_type)

Base class for all experiment datablock items.

Methods:

Name	Description
`show_as_text`	Pretty-print the experiment as text.
`__str__`	Human-readable representation of this component.
`__repr__`	Developer-oriented representation of this component.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and categories.

Attributes:

Name	Type	Description
`name`	`str`	Human-readable name of the experiment.
`experiment_type`	`object`	Experiment type: sample form, probe, beam mode.
`measured_range`	`MeasuredRange \| None`	Active-axis range as `(min, max, inc)`.
`diffrn`	`object`	Ambient conditions recorded during measurement.
`data_range`	`object`	Reciprocal-space range used to calculate without measured data.
`as_cif`	`str`	Serialize this experiment to a CIF fragment.
`calculator`	`object`	The active calculator category for this experiment.
`unique_name`	`str \| None`	Unique name of this datablock item (from identity).
`parameters`	`list`	All parameters from all owned categories.
`categories`	`list`	All category objects owned by this object, sorted by priority.

Attributes

name property writable

Human-readable name of the experiment.

experiment_type property

Experiment type: sample form, probe, beam mode.

measured_range property

Active-axis range as (min, max, inc).

Backed by data_range: the measured range when a measured scan is present, and the stored or default calculation range otherwise. This subsumes the former measured-only behaviour.

diffrn property

Ambient conditions recorded during measurement.

data_range property

Reciprocal-space range used to calculate without measured data.

as_cif property

Serialize this experiment to a CIF fragment.

calculator property

The active calculator category for this experiment.

Holds the selected calculator type and provides access to the live calculator backend instance.

unique_name property

Unique name of this datablock item (from identity).

parameters property

All parameters from all owned categories.

categories property

All category objects owned by this object, sorted by priority.

Methods:

show_as_text()

Pretty-print the experiment as text.

__str__()

Human-readable representation of this component.

__repr__()

Developer-oriented representation of this component.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and categories.

ScExperimentBase(*, name, experiment_type)

Base class for all single crystal experiments.

Methods:

Name	Description
`fit_data_arrays`	Return no 1-D fit arrays for single-crystal experiments.
`__str__`	Human-readable representation of this component.
`__repr__`	Developer-oriented representation of this component.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and categories.
`show_as_text`	Pretty-print the experiment as text.

Attributes:

Name	Type	Description
`extinction`	`object`	Active extinction correction model.
`linked_structure`	`object`	Linked structure model for this experiment.
`instrument`	`object`	Active instrument model for this experiment.
`refln`	`object`	Reflection collection for this experiment.
`x_descriptor`	`NumericDescriptor \| None`	Return None because single-crystal data has no 1-D x axis.
`unique_name`	`str \| None`	Unique name of this datablock item (from identity).
`parameters`	`list`	All parameters from all owned categories.
`as_cif`	`str`	Serialize this experiment to a CIF fragment.
`categories`	`list`	All category objects owned by this object, sorted by priority.
`name`	`str`	Human-readable name of the experiment.
`experiment_type`	`object`	Experiment type: sample form, probe, beam mode.
`measured_range`	`MeasuredRange \| None`	Active-axis range as `(min, max, inc)`.
`diffrn`	`object`	Ambient conditions recorded during measurement.
`data_range`	`object`	Reciprocal-space range used to calculate without measured data.
`calculator`	`object`	The active calculator category for this experiment.

Attributes

extinction property

Active extinction correction model.

linked_structure property

Linked structure model for this experiment.

instrument property

Active instrument model for this experiment.

refln property

Reflection collection for this experiment.

x_descriptor property

Return None because single-crystal data has no 1-D x axis.

unique_name property

Unique name of this datablock item (from identity).

parameters property

All parameters from all owned categories.

as_cif property

Serialize this experiment to a CIF fragment.

categories property

All category objects owned by this object, sorted by priority.

name property writable

Human-readable name of the experiment.

experiment_type property

Experiment type: sample form, probe, beam mode.

measured_range property

Active-axis range as (min, max, inc).

Backed by data_range: the measured range when a measured scan is present, and the stored or default calculation range otherwise. This subsumes the former measured-only behaviour.

diffrn property

Ambient conditions recorded during measurement.

data_range property

Reciprocal-space range used to calculate without measured data.

calculator property

The active calculator category for this experiment.

Holds the selected calculator type and provides access to the live calculator backend instance.

Methods:

fit_data_arrays() staticmethod

Return no 1-D fit arrays for single-crystal experiments.

__str__()

Human-readable representation of this component.

__repr__()

Developer-oriented representation of this component.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and categories.

show_as_text()

Pretty-print the experiment as text.

PdExperimentBase(*, name, experiment_type)

Base class for all powder experiments.

Methods:

Name	Description
`fit_data_arrays`	Return arrays needed to draw the powder fit-data chart.
`__str__`	Human-readable representation of this component.
`__repr__`	Developer-oriented representation of this component.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and categories.
`show_as_text`	Pretty-print the experiment as text.

Attributes:

Name	Type	Description
`linked_structures`	`object`	Collection of structures linked to this experiment.
`excluded_regions`	`object`	Collection of excluded regions for the x-grid.
`data`	`object`	Data collection for this experiment.
`x_descriptor`	`NumericDescriptor`	Descriptor that owns the powder experiment's x-axis metadata.
`peak`	`object`	Peak category object with profile parameters and mixins.
`unique_name`	`str \| None`	Unique name of this datablock item (from identity).
`parameters`	`list`	All parameters from all owned categories.
`as_cif`	`str`	Serialize this experiment to a CIF fragment.
`categories`	`list`	All category objects owned by this object, sorted by priority.
`name`	`str`	Human-readable name of the experiment.
`experiment_type`	`object`	Experiment type: sample form, probe, beam mode.
`measured_range`	`MeasuredRange \| None`	Active-axis range as `(min, max, inc)`.
`diffrn`	`object`	Ambient conditions recorded during measurement.
`data_range`	`object`	Reciprocal-space range used to calculate without measured data.
`calculator`	`object`	The active calculator category for this experiment.

Attributes

linked_structures property

Collection of structures linked to this experiment.

excluded_regions property

Collection of excluded regions for the x-grid.

data property

Data collection for this experiment.

x_descriptor property

Descriptor that owns the powder experiment's x-axis metadata.

peak property

Peak category object with profile parameters and mixins.

unique_name property

Unique name of this datablock item (from identity).

parameters property

All parameters from all owned categories.

as_cif property

Serialize this experiment to a CIF fragment.

categories property

All category objects owned by this object, sorted by priority.

name property writable

Human-readable name of the experiment.

experiment_type property

Experiment type: sample form, probe, beam mode.

measured_range property

Active-axis range as (min, max, inc).

Backed by data_range: the measured range when a measured scan is present, and the stored or default calculation range otherwise. This subsumes the former measured-only behaviour.

diffrn property

Ambient conditions recorded during measurement.

data_range property

Reciprocal-space range used to calculate without measured data.

calculator property

The active calculator category for this experiment.

Holds the selected calculator type and provides access to the live calculator backend instance.

Methods:

fit_data_arrays()

Return arrays needed to draw the powder fit-data chart.

__str__()

Human-readable representation of this component.

__repr__()

Developer-oriented representation of this component.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and categories.

show_as_text()

Pretty-print the experiment as text.

Functions:

intensity_category_for(experiment)

Return the category exposing measured and calculated values.

`bragg_pd`

Bragg powder diffraction experiment datablock.

Classes:

Name	Description
`BraggPdExperiment`	Standard Bragg powder diffraction experiment.

Classes

BraggPdExperiment(*, name, experiment_type)

Standard Bragg powder diffraction experiment.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Developer-oriented representation of this component.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and categories.
`show_as_text`	Pretty-print the experiment as text.
`fit_data_arrays`	Return arrays needed to draw the powder fit-data chart.

Attributes:

Name	Type	Description
`instrument`	`object`	Active instrument model for this experiment.
`refln`	`object \| None`	Calculated reflection metadata when supported.
`background`	`object`	Active background model for this experiment.
`preferred_orientation`	`object`	Per-phase March-Dollase preferred-orientation corrections.
`absorption`	`object`	Active sample-absorption correction for this experiment.
`unique_name`	`str \| None`	Unique name of this datablock item (from identity).
`parameters`	`list`	All parameters from all owned categories.
`as_cif`	`str`	Serialize this experiment to a CIF fragment.
`categories`	`list`	All category objects owned by this object, sorted by priority.
`name`	`str`	Human-readable name of the experiment.
`experiment_type`	`object`	Experiment type: sample form, probe, beam mode.
`measured_range`	`MeasuredRange \| None`	Active-axis range as `(min, max, inc)`.
`diffrn`	`object`	Ambient conditions recorded during measurement.
`data_range`	`object`	Reciprocal-space range used to calculate without measured data.
`calculator`	`object`	The active calculator category for this experiment.
`linked_structures`	`object`	Collection of structures linked to this experiment.
`excluded_regions`	`object`	Collection of excluded regions for the x-grid.
`data`	`object`	Data collection for this experiment.
`x_descriptor`	`NumericDescriptor`	Descriptor that owns the powder experiment's x-axis metadata.
`peak`	`object`	Peak category object with profile parameters and mixins.

Attributes

instrument property

Active instrument model for this experiment.

refln property

Calculated reflection metadata when supported.

background property

Active background model for this experiment.

preferred_orientation property

Per-phase March-Dollase preferred-orientation corrections.

absorption property

Active sample-absorption correction for this experiment.

unique_name property

Unique name of this datablock item (from identity).

parameters property

All parameters from all owned categories.

as_cif property

Serialize this experiment to a CIF fragment.

categories property

All category objects owned by this object, sorted by priority.

name property writable

Human-readable name of the experiment.

experiment_type property

Experiment type: sample form, probe, beam mode.

measured_range property

Active-axis range as (min, max, inc).

Backed by data_range: the measured range when a measured scan is present, and the stored or default calculation range otherwise. This subsumes the former measured-only behaviour.

diffrn property

Ambient conditions recorded during measurement.

data_range property

Reciprocal-space range used to calculate without measured data.

calculator property

The active calculator category for this experiment.

Holds the selected calculator type and provides access to the live calculator backend instance.

linked_structures property

Collection of structures linked to this experiment.

excluded_regions property

Collection of excluded regions for the x-grid.

data property

Data collection for this experiment.

x_descriptor property

Descriptor that owns the powder experiment's x-axis metadata.

peak property

Peak category object with profile parameters and mixins.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Developer-oriented representation of this component.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and categories.

show_as_text()

Pretty-print the experiment as text.

fit_data_arrays()

Return arrays needed to draw the powder fit-data chart.

Functions:

`bragg_sc`

Bragg single-crystal CWL and TOF experiment datablocks.

Classes:

Name	Description
`CwlScExperiment`	Bragg constant-wavelength single-crystal experiment.
`TofScExperiment`	Bragg time-of-flight single-crystal experiment.

Classes

CwlScExperiment(*, name, experiment_type)

Bragg constant-wavelength single-crystal experiment.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Developer-oriented representation of this component.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and categories.
`show_as_text`	Pretty-print the experiment as text.
`fit_data_arrays`	Return no 1-D fit arrays for single-crystal experiments.

Attributes:

Name	Type	Description
`unique_name`	`str \| None`	Unique name of this datablock item (from identity).
`parameters`	`list`	All parameters from all owned categories.
`as_cif`	`str`	Serialize this experiment to a CIF fragment.
`categories`	`list`	All category objects owned by this object, sorted by priority.
`name`	`str`	Human-readable name of the experiment.
`experiment_type`	`object`	Experiment type: sample form, probe, beam mode.
`measured_range`	`MeasuredRange \| None`	Active-axis range as `(min, max, inc)`.
`diffrn`	`object`	Ambient conditions recorded during measurement.
`data_range`	`object`	Reciprocal-space range used to calculate without measured data.
`calculator`	`object`	The active calculator category for this experiment.
`extinction`	`object`	Active extinction correction model.
`linked_structure`	`object`	Linked structure model for this experiment.
`instrument`	`object`	Active instrument model for this experiment.
`refln`	`object`	Reflection collection for this experiment.
`x_descriptor`	`NumericDescriptor \| None`	Return None because single-crystal data has no 1-D x axis.

Attributes

unique_name property

Unique name of this datablock item (from identity).

parameters property

All parameters from all owned categories.

as_cif property

Serialize this experiment to a CIF fragment.

categories property

All category objects owned by this object, sorted by priority.

name property writable

Human-readable name of the experiment.

experiment_type property

Experiment type: sample form, probe, beam mode.

measured_range property

Active-axis range as (min, max, inc).

Backed by data_range: the measured range when a measured scan is present, and the stored or default calculation range otherwise. This subsumes the former measured-only behaviour.

diffrn property

Ambient conditions recorded during measurement.

data_range property

Reciprocal-space range used to calculate without measured data.

calculator property

The active calculator category for this experiment.

Holds the selected calculator type and provides access to the live calculator backend instance.

extinction property

Active extinction correction model.

linked_structure property

Linked structure model for this experiment.

instrument property

Active instrument model for this experiment.

refln property

Reflection collection for this experiment.

x_descriptor property

Return None because single-crystal data has no 1-D x axis.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Developer-oriented representation of this component.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and categories.

show_as_text()

Pretty-print the experiment as text.

fit_data_arrays() staticmethod

Return no 1-D fit arrays for single-crystal experiments.

TofScExperiment(*, name, experiment_type)

Bragg time-of-flight single-crystal experiment.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Developer-oriented representation of this component.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and categories.
`show_as_text`	Pretty-print the experiment as text.
`fit_data_arrays`	Return no 1-D fit arrays for single-crystal experiments.

Attributes:

Name	Type	Description
`unique_name`	`str \| None`	Unique name of this datablock item (from identity).
`parameters`	`list`	All parameters from all owned categories.
`as_cif`	`str`	Serialize this experiment to a CIF fragment.
`categories`	`list`	All category objects owned by this object, sorted by priority.
`name`	`str`	Human-readable name of the experiment.
`experiment_type`	`object`	Experiment type: sample form, probe, beam mode.
`measured_range`	`MeasuredRange \| None`	Active-axis range as `(min, max, inc)`.
`diffrn`	`object`	Ambient conditions recorded during measurement.
`data_range`	`object`	Reciprocal-space range used to calculate without measured data.
`calculator`	`object`	The active calculator category for this experiment.
`extinction`	`object`	Active extinction correction model.
`linked_structure`	`object`	Linked structure model for this experiment.
`instrument`	`object`	Active instrument model for this experiment.
`refln`	`object`	Reflection collection for this experiment.
`x_descriptor`	`NumericDescriptor \| None`	Return None because single-crystal data has no 1-D x axis.

Attributes

unique_name property

Unique name of this datablock item (from identity).

parameters property

All parameters from all owned categories.

as_cif property

Serialize this experiment to a CIF fragment.

categories property

All category objects owned by this object, sorted by priority.

name property writable

Human-readable name of the experiment.

experiment_type property

Experiment type: sample form, probe, beam mode.

measured_range property

Active-axis range as (min, max, inc).

Backed by data_range: the measured range when a measured scan is present, and the stored or default calculation range otherwise. This subsumes the former measured-only behaviour.

diffrn property

Ambient conditions recorded during measurement.

data_range property

Reciprocal-space range used to calculate without measured data.

calculator property

The active calculator category for this experiment.

Holds the selected calculator type and provides access to the live calculator backend instance.

extinction property

Active extinction correction model.

linked_structure property

Linked structure model for this experiment.

instrument property

Active instrument model for this experiment.

refln property

Reflection collection for this experiment.

x_descriptor property

Return None because single-crystal data has no 1-D x axis.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Developer-oriented representation of this component.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and categories.

show_as_text()

Pretty-print the experiment as text.

fit_data_arrays() staticmethod

Return no 1-D fit arrays for single-crystal experiments.

Functions:

`enums`

Enumerations for experiment configuration (forms, modes, types).

Classes:

Name	Description
`SampleFormEnum`	Physical sample form supported by experiments.
`ScatteringTypeEnum`	Type of scattering modeled in an experiment.
`RadiationProbeEnum`	Incident radiation probe used in the experiment.
`BeamModeEnum`	Beam delivery mode for the instrument.
`CalculatorEnum`	Known calculation engine identifiers.
`PeakProfileTypeEnum`	Available peak profile types per scattering and beam mode.
`ExtinctionModelEnum`	Mosaicity distribution model for Becker-Coppens extinction.
`AbsorptionTypeEnum`	Sample-absorption correction types for powder experiments.

Classes

SampleFormEnum

Physical sample form supported by experiments.

Methods:

Name	Description
`default`	Return the default sample form (POWDER).
`description`	Return a human-readable description of this sample form.

Methods:

default() classmethod

Return the default sample form (POWDER).

Returns:

Type	Description
`SampleFormEnum`	The default enum member.

description()

Return a human-readable description of this sample form.

Returns:

Type	Description
`str`	Description string for the current enum member.

ScatteringTypeEnum

Type of scattering modeled in an experiment.

Methods:

Name	Description
`default`	Return the default scattering type (BRAGG).
`description`	Return a human-readable description of this scattering type.

Methods:

default() classmethod

Return the default scattering type (BRAGG).

Returns:

Type	Description
`ScatteringTypeEnum`	The default enum member.

description()

Return a human-readable description of this scattering type.

Returns:

Type	Description
`str`	Description string for the current enum member.

RadiationProbeEnum

Incident radiation probe used in the experiment.

Methods:

Name	Description
`default`	Return the default radiation probe (NEUTRON).
`description`	Return a human-readable description of this radiation probe.

Methods:

default() classmethod

Return the default radiation probe (NEUTRON).

Returns:

Type	Description
`RadiationProbeEnum`	The default enum member.

description()

Return a human-readable description of this radiation probe.

Returns:

Type	Description
`str`	Description string for the current enum member.

BeamModeEnum

Beam delivery mode for the instrument.

Methods:

Name	Description
`default`	Return the default beam mode (CONSTANT_WAVELENGTH).
`description`	Return a human-readable description of this beam mode.

Methods:

default() classmethod

Return the default beam mode (CONSTANT_WAVELENGTH).

Returns:

Type	Description
`BeamModeEnum`	The default enum member.

description()

Return a human-readable description of this beam mode.

Returns:

Type	Description
`str`	Description string for the current enum member.

CalculatorEnum

Known calculation engine identifiers.

PeakProfileTypeEnum

Available peak profile types per scattering and beam mode.

Methods:

Name	Description
`default`	Return the default peak profile type for a given mode.
`description`	Return a human-readable description of this peak profile type.

Methods:

default(scattering_type=None, beam_mode=None) classmethod

Return the default peak profile type for a given mode.

Parameters:

Name	Type	Description	Default
`scattering_type`	`ScatteringTypeEnum \| None`	Scattering type; defaults to `ScatteringTypeEnum.default()` when `None`.	`None`
`beam_mode`	`BeamModeEnum \| None`	Beam mode; defaults to `BeamModeEnum.default()` when `None`.	`None`

Returns:

Type	Description
`PeakProfileTypeEnum`	The default profile type for the given combination.

description()

Return a human-readable description of this peak profile type.

Returns:

Type	Description
`str`	Description string for the current enum member.

ExtinctionModelEnum

Mosaicity distribution model for Becker-Coppens extinction.

Methods:

Name	Description
`default`	Return the default extinction model (GAUSS).
`description`	Return a human-readable description of this extinction model.

Methods:

default() classmethod

Return the default extinction model (GAUSS).

Returns:

Type	Description
`ExtinctionModelEnum`	The default enum member.

description()

Return a human-readable description of this extinction model.

Returns:

Type	Description
`str`	Description string for the current enum member.

AbsorptionTypeEnum

Sample-absorption correction types for powder experiments.

Methods:

Name	Description
`default`	Return the default absorption type (NONE).
`description`	Return a human-readable description of this absorption type.

Methods:

default() classmethod

Return the default absorption type (NONE).

Returns:

Type	Description
`AbsorptionTypeEnum`	The default enum member.

description()

Return a human-readable description of this absorption type.

Returns:

Type	Description
`str`	Description string for the current enum member.

`factory`

Factory for creating experiment instances from various inputs.

Provides individual class methods for each creation pathway: from_cif_path, from_cif_str, from_data_path, and from_scratch.

Classes:

Name	Description
`ExperimentFactory`	Creates Experiment instances with only relevant attributes.

Classes

ExperimentFactory()

Creates Experiment instances with only relevant attributes.

Methods:

Name	Description
`from_scratch`	Create an experiment without measured data.
`from_cif_str`	Create an experiment from a CIF string.
`from_cif_path`	Create an experiment from a CIF file path.
`from_data_path`	Create an experiment from a raw data ASCII file.
`__init_subclass__`	Give each subclass its own independent registry and rules.
`register`	Class decorator to register a concrete class.
`supported_tags`	Return list of all supported tags.
`default_tag`	Resolve the default tag for a given experimental context.
`create`	Instantiate a registered class by tag.
`create_default_for`	Instantiate the default class for a given context.
`supported_for`	Return classes matching conditions and/or calculator.
`show_supported`	Pretty-print a table of supported types.

Methods:

from_scratch(*, name, sample_form=None, beam_mode=None, radiation_probe=None, scattering_type=None) classmethod

Create an experiment without measured data.

Parameters:

Name	Type	Description	Default
`name`	`str`	Experiment identifier.	required
`sample_form`	`str \| None`	Sample form (e.g. `'powder'`).	`None`
`beam_mode`	`str \| None`	Beam mode (e.g. `'constant wavelength'`).	`None`
`radiation_probe`	`str \| None`	Radiation probe (e.g. `'neutron'`).	`None`
`scattering_type`	`str \| None`	Scattering type (e.g. `'bragg'`).	`None`

Returns:

Type	Description
`ExperimentBase`	An experiment instance with only metadata.

from_cif_str(cif_str) classmethod

Create an experiment from a CIF string.

Parameters:

Name	Type	Description	Default
`cif_str`	`str`	Full CIF document as a string.	required

Returns:

Type	Description
`ExperimentBase`	A populated experiment instance.

from_cif_path(cif_path) classmethod

Create an experiment from a CIF file path.

Parameters:

Name	Type	Description	Default
`cif_path`	`str`	Path to a CIF file.	required

Returns:

Type	Description
`ExperimentBase`	A populated experiment instance.

from_data_path(*, name, data_path, sample_form=None, beam_mode=None, radiation_probe=None, scattering_type=None) classmethod

Create an experiment from a raw data ASCII file.

Parameters:

Name	Type	Description	Default
`name`	`str`	Experiment identifier.	required
`data_path`	`str`	Path to the measured data file.	required
`sample_form`	`str \| None`	Sample form (e.g. `'powder'`).	`None`
`beam_mode`	`str \| None`	Beam mode (e.g. `'constant wavelength'`).	`None`
`radiation_probe`	`str \| None`	Radiation probe (e.g. `'neutron'`).	`None`
`scattering_type`	`str \| None`	Scattering type (e.g. `'bragg'`).	`None`

Returns:

Type	Description
`ExperimentBase`	An experiment instance with measured data attached.

__init_subclass__(**kwargs)

Give each subclass its own independent registry and rules.

register(klass) classmethod

Class decorator to register a concrete class.

Usage::

@SomeFactory.register class MyClass(SomeBase): type_info = TypeInfo(...)

Returns the class unmodified.

supported_tags() classmethod

Return list of all supported tags.

default_tag(**conditions) classmethod

Resolve the default tag for a given experimental context.

Uses largest-subset matching: the rule whose key is the biggest subset of the given conditions wins. A rule with an empty key (frozenset()) acts as a universal fallback.

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values, e.g. `scattering_type=ScatteringTypeEnum.BRAGG`.	`{}`

Returns:

Type	Description
`str`	The resolved default tag string.

Raises:

Type	Description
`ValueError`	If no rule matches the given conditions.

create(tag, **kwargs) classmethod

Instantiate a registered class by tag.

Parameters:

Name	Type	Description	Default
`tag`	`str`	`type_info.tag` value.	required
`**kwargs`	`object`	Forwarded to the class constructor.	`{}`

Returns:

Type	Description
`object`	A new instance of the registered class.

Raises:

Type	Description
`ValueError`	If tag is not in the registry.

create_default_for(**conditions) classmethod

Instantiate the default class for a given context.

Combines default_tag(**conditions) with create(tag).

Parameters:

Name	Type	Description	Default
`**conditions`	`object`	Experimental-axis values.	`{}`

Returns:

Type	Description
`object`	A new instance of the default class.

supported_for(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Return classes matching conditions and/or calculator.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` value.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` value.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` value.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` value.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` value.	`None`

Returns:

Type	Description
`list[type]`	Classes matching the given conditions.

show_supported(*, calculator=None, sample_form=None, scattering_type=None, beam_mode=None, radiation_probe=None) classmethod

Pretty-print a table of supported types.

Parameters:

Name	Type	Description	Default
`calculator`	`object`	Optional `CalculatorEnum` filter.	`None`
`sample_form`	`object`	Optional `SampleFormEnum` filter.	`None`
`scattering_type`	`object`	Optional `ScatteringTypeEnum` filter.	`None`
`beam_mode`	`object`	Optional `BeamModeEnum` filter.	`None`
`radiation_probe`	`object`	Optional `RadiationProbeEnum` filter.	`None`

Functions:

`total_pd`

Total scattering (PDF) powder experiment datablock item.

Classes:

Name	Description
`TotalPdExperiment`	PDF experiment class with specific attributes.

Classes

TotalPdExperiment(name, experiment_type)

PDF experiment class with specific attributes.

Methods:

Name	Description
`__str__`	Human-readable representation of this component.
`__repr__`	Developer-oriented representation of this component.
`__getattr__`	Raise a descriptive error for unknown attribute access.
`__setattr__`	Set an attribute with access-control diagnostics.
`help`	Print a summary of public attributes and categories.
`show_as_text`	Pretty-print the experiment as text.
`fit_data_arrays`	Return arrays needed to draw the powder fit-data chart.

Attributes:

Name	Type	Description
`unique_name`	`str \| None`	Unique name of this datablock item (from identity).
`parameters`	`list`	All parameters from all owned categories.
`as_cif`	`str`	Serialize this experiment to a CIF fragment.
`categories`	`list`	All category objects owned by this object, sorted by priority.
`name`	`str`	Human-readable name of the experiment.
`experiment_type`	`object`	Experiment type: sample form, probe, beam mode.
`measured_range`	`MeasuredRange \| None`	Active-axis range as `(min, max, inc)`.
`diffrn`	`object`	Ambient conditions recorded during measurement.
`data_range`	`object`	Reciprocal-space range used to calculate without measured data.
`calculator`	`object`	The active calculator category for this experiment.
`linked_structures`	`object`	Collection of structures linked to this experiment.
`excluded_regions`	`object`	Collection of excluded regions for the x-grid.
`data`	`object`	Data collection for this experiment.
`x_descriptor`	`NumericDescriptor`	Descriptor that owns the powder experiment's x-axis metadata.
`peak`	`object`	Peak category object with profile parameters and mixins.

Attributes

unique_name property

Unique name of this datablock item (from identity).

parameters property

All parameters from all owned categories.

as_cif property

Serialize this experiment to a CIF fragment.

categories property

All category objects owned by this object, sorted by priority.

name property writable

Human-readable name of the experiment.

experiment_type property

Experiment type: sample form, probe, beam mode.

measured_range property

Active-axis range as (min, max, inc).

Backed by data_range: the measured range when a measured scan is present, and the stored or default calculation range otherwise. This subsumes the former measured-only behaviour.

diffrn property

Ambient conditions recorded during measurement.

data_range property

Reciprocal-space range used to calculate without measured data.

calculator property

The active calculator category for this experiment.

Holds the selected calculator type and provides access to the live calculator backend instance.

linked_structures property

Collection of structures linked to this experiment.

excluded_regions property

Collection of excluded regions for the x-grid.

data property

Data collection for this experiment.

x_descriptor property

Descriptor that owns the powder experiment's x-axis metadata.

peak property

Peak category object with profile parameters and mixins.

Methods:

__str__()

Human-readable representation of this component.

__repr__()

Developer-oriented representation of this component.

__getattr__(key)

Raise a descriptive error for unknown attribute access.

__setattr__(key, value)

Set an attribute with access-control diagnostics.

help()

Print a summary of public attributes and categories.

show_as_text()

Pretty-print the experiment as text.

fit_data_arrays()

Return arrays needed to draw the powder fit-data chart.