experiment

Modules:

Name	Description
categories
collection	Collection of experiment data blocks.
item

Modules

categories

Modules:

Name	Description
background
calculator	Experiment calculator category exports.
data
diffrn
excluded_regions
experiment_type
extinction
instrument
linked_crystal
linked_phases
peak
refln

Modules

background

Modules:

Name	Description
base
chebyshev	Chebyshev polynomial background model.
enums	Enumerations for background model types.
factory	Background factory — delegates entirely to FactoryBase.
line_segment	Line-segment background model.

Classes

Modules

base

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.
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.

Functions

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

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.

Functions

__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.
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.

Functions

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

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.

Classes:

Name	Description
BackgroundTypeEnum	Supported background model types.

Classes

BackgroundTypeEnum

Supported background model types.

Methods:

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

Functions

default() classmethod

Return a default background type.

description()

Human-friendly description for the enum value.

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.

Functions

__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.
x	NumericDescriptor	X-coordinates used to create many straight-line segments.
y	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.

x property writable

X-coordinates used to create many straight-line segments.

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

y 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.

Functions

__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
show	Print a table of control points (x, 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.
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.

Functions

show()

Print a table of control points (x, 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

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

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.

Functions

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.

Functions

__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

Modules:

Name	Description
bragg_pd
factory	Data collection factory — delegates to FactoryBase.
total_pd	Data categories for total scattering (PDF) experiments.

Classes

Modules

bragg_pd

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
point_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

point_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).
point_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.

point_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.

Functions

__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).
point_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.

point_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.

Functions

__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.
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.

Functions

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

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.
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.

Functions

__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

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.
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.

Functions

__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

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.

Functions

__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
point_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

point_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.

Functions

__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.
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.

Functions

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

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.
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.

Functions

__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

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.

diffrn

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.

Functions

__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.

Functions

__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

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.

Functions

__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.
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.

Functions

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

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.

Functions

__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

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 CifHandler.

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.

Functions

__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.

Functions

__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

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.

Functions

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.

Functions

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.

Functions

__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

Modules:

Name	Description
base	Instrument category base definitions for CWL/TOF instruments.
cwl
factory	Instrument factory — delegates to FactoryBase.
tof

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.

Functions

__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

Classes:

Name	Description
CwlInstrumentBase	Base class for constant-wavelength instruments.
CwlScInstrument	CW single-crystal diffractometer.
CwlPdInstrument	CW 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).
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.

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.

Functions

__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).

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.

Functions

__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.

CwlPdInstrument()

CW 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
calib_twotheta_offset	Parameter	Instrument misalignment offset (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).

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.

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.

Functions

__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.

Functions

__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

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.

Functions

__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_quad	Parameter	TOF quadratic correction (μs/Ų).
calib_d_to_tof_recip	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_quad property writable

TOF quadratic correction (μs/Ų).

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

calib_d_to_tof_recip 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.

Functions

__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_crystal

Modules:

Name	Description
default	Default linked-crystal reference (id + scale).
factory	Linked-crystal factory — delegates entirely to FactoryBase.

Classes

Modules

default

Default linked-crystal reference (id + scale).

Classes:

Name	Description
LinkedCrystal	Linked crystal reference for single-crystal diffraction.

Classes

LinkedCrystal()

Linked crystal 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
id	StringDescriptor	Identifier of the linked crystal.
scale	Parameter	Scale factor of the linked crystal.
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 of the linked crystal.

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

scale property writable

Scale factor of the linked crystal.

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.

Functions

__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-crystal factory — delegates entirely to FactoryBase.

Classes:

Name	Description
LinkedCrystalFactory	Create linked-crystal references by tag.

Classes

LinkedCrystalFactory

Create linked-crystal 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.

Functions

__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_phases

Modules:

Name	Description
default	Linked phases allow combining phases with scale factors.
factory	Linked-phases factory — delegates entirely to FactoryBase.

Classes

Modules

default

Linked phases allow combining phases with scale factors.

Classes:

Name	Description
LinkedPhase	Link to a phase by id with a scale factor.
LinkedPhases	Collection of LinkedPhase instances.

Classes

LinkedPhase()

Link to a phase 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
id	StringDescriptor	Identifier of the linked phase.
scale	Parameter	Scale factor of the linked phase.
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 of the linked phase.

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

scale property writable

Scale factor of the linked phase.

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.

Functions

__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.

LinkedPhases()

Collection of LinkedPhase 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.
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.

Functions

__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

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-phases factory — delegates entirely to FactoryBase.

Classes:

Name	Description
LinkedPhasesFactory	Create linked-phases collections by tag.

Classes

LinkedPhasesFactory

Create linked-phases 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.

Functions

__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

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.

Functions

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.
CwlPseudoVoigtEmpiricalAsymmetry	Pseudo-Voigt with empirical asymmetry correction 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
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

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.

Functions

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.

CwlPseudoVoigtEmpiricalAsymmetry()

Pseudo-Voigt with empirical asymmetry correction 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_empir_1	Parameter	Empirical asymmetry coefficient p1.
asym_empir_2	Parameter	Empirical asymmetry coefficient p2.
asym_empir_3	Parameter	Empirical asymmetry coefficient p3.
asym_empir_4	Parameter	Empirical asymmetry coefficient p4.
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_empir_1 property writable

Empirical asymmetry coefficient p1.

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

asym_empir_2 property writable

Empirical asymmetry coefficient p2.

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

asym_empir_3 property writable

Empirical asymmetry coefficient p3.

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

asym_empir_4 property writable

Empirical asymmetry coefficient p4.

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

Functions

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.
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.

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.

Functions

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.
EmpiricalAsymmetryMixin	Empirical CWL peak asymmetry parameters.
FcjAsymmetryMixin	Finger-Cox-Jephcoat (FCJ) asymmetry parameters.

Classes

CwlBroadeningMixin()

CWL Gaussian and Lorentz broadening parameters.

Attributes:

Name	Type	Description
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

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.

EmpiricalAsymmetryMixin()

Empirical CWL peak asymmetry parameters.

Attributes:

Name	Type	Description
asym_empir_1	Parameter	Empirical asymmetry coefficient p1.
asym_empir_2	Parameter	Empirical asymmetry coefficient p2.
asym_empir_3	Parameter	Empirical asymmetry coefficient p3.
asym_empir_4	Parameter	Empirical asymmetry coefficient p4.

Attributes

asym_empir_1 property writable

Empirical asymmetry coefficient p1.

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

asym_empir_2 property writable

Empirical asymmetry coefficient p2.

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

asym_empir_3 property writable

Empirical asymmetry coefficient p3.

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

asym_empir_4 property writable

Empirical asymmetry coefficient p4.

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

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.

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.

Functions

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/Ų).
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/Ų).
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/Ų).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter 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/Ų).

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.

Functions

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
exp_rise_alpha_0	Parameter	Back-to-back exponential rise α₀ (μs).
exp_rise_alpha_1	Parameter	Back-to-back exponential rise α₁ (μs/Å).
exp_decay_beta_0	Parameter	Back-to-back exponential decay β₀ (μs).
exp_decay_beta_1	Parameter	Back-to-back exponential decay β₁ (μs/Å).
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/Ų).
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

exp_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.

exp_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.

exp_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.

exp_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_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/Ų).

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.

Functions

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
exp_rise_alpha_0	Parameter	Back-to-back exponential rise α₀ (μs).
exp_rise_alpha_1	Parameter	Back-to-back exponential rise α₁ (μs/Å).
exp_decay_beta_0	Parameter	Back-to-back exponential decay β₀ (μs).
exp_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/Ų).
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/Ų).
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

exp_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.

exp_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.

exp_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.

exp_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/Ų).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter 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/Ų).

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.

Functions

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/Ų).
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/Ų).
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/Ų).

Reading this property returns the underlying Parameter object. Assigning to it updates the parameter 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/Ų).

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.

Functions

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
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/Ų).

Attributes

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/Ų).

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

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/Ų).

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/Ų).

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

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
exp_rise_alpha_0	Parameter	Back-to-back exponential rise α₀ (μs).
exp_rise_alpha_1	Parameter	Back-to-back exponential rise α₁ (μs/Å).
exp_decay_beta_0	Parameter	Back-to-back exponential decay β₀ (μs).
exp_decay_beta_1	Parameter	Back-to-back exponential decay β₁ (μs/Å).

Attributes

exp_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.

exp_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.

exp_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.

exp_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.

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.

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) (Ų).
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) (Ų).

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.

Functions

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) (Ų).
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) (Ų).

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.

refln

Modules:

Name	Description
bragg_pd
bragg_sc
factory	Reflection collection factory — delegates to FactoryBase.

Classes

Modules

bragg_pd

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
phase_id	StringDescriptor	Linked-phase 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

phase_id property

Linked-phase 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.

Functions

__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.
phase_id	StringDescriptor	Linked-phase 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.

phase_id property

Linked-phase identifier for this reflection.

f_calc property

Calculated structure-factor amplitude for this reflection.

f_squared_calc property

Calculated structure-factor amplitude squared.

Functions

__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.
phase_id	StringDescriptor	Linked-phase 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.

phase_id property

Linked-phase identifier for this reflection.

f_calc property

Calculated structure-factor amplitude for this reflection.

f_squared_calc property

Calculated structure-factor amplitude squared.

Functions

__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.
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.
phase_id	np.ndarray	Linked-phase 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.

phase_id property

Linked-phase 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.

Functions

__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

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.
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.
phase_id	np.ndarray	Linked-phase 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.

phase_id property

Linked-phase 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.

Functions

__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

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.
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.
phase_id	np.ndarray	Linked-phase 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.

phase_id property

Linked-phase 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.

Functions

__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

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

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.

Functions

__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.

Functions

__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.
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.

Functions

__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

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.
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.

Functions

__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

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.
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.

Functions

__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

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.

Functions

__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_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.
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.

Functions

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_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

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

item

Modules:

Name	Description
base	Base classes for experiment datablock items.
bragg_pd
bragg_sc
enums	Enumerations for experiment configuration (forms, modes, types).
factory	Factory for creating experiment instances from various inputs.
total_pd

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, type)

Base class for all experiment datablock items.

Methods:

Name	Description
show_as_cif	Pretty-print the experiment as CIF 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.
type	object	Experiment type: sample form, probe, beam mode.
measured_range	MeasuredRange | None	Measured x-axis range as (min, max, inc).
diffrn	object	Ambient conditions recorded during measurement.
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.

type property

Experiment type: sample form, probe, beam mode.

measured_range property

Measured x-axis range as (min, max, inc).

diffrn property

Ambient conditions recorded during measurement.

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.

Functions

show_as_cif()

Pretty-print the experiment as CIF 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, 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_cif	Pretty-print the experiment as CIF text.

Attributes:

Name	Type	Description
extinction	object	Active extinction correction model.
linked_crystal	object	Linked crystal 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.
type	object	Experiment type: sample form, probe, beam mode.
measured_range	MeasuredRange | None	Measured x-axis range as (min, max, inc).
diffrn	object	Ambient conditions recorded during measurement.
calculator	object	The active calculator category for this experiment.

Attributes

extinction property

Active extinction correction model.

linked_crystal property

Linked crystal 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.

type property

Experiment type: sample form, probe, beam mode.

measured_range property

Measured x-axis range as (min, max, inc).

diffrn property

Ambient conditions recorded during measurement.

calculator property

The active calculator category for this experiment.

Holds the selected calculator type and provides access to the live calculator backend instance.

Functions

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_cif()

Pretty-print the experiment as CIF text.

PdExperimentBase(*, name, 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_cif	Pretty-print the experiment as CIF text.

Attributes:

Name	Type	Description
linked_phases	object	Collection of phases 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.
type	object	Experiment type: sample form, probe, beam mode.
measured_range	MeasuredRange | None	Measured x-axis range as (min, max, inc).
diffrn	object	Ambient conditions recorded during measurement.
calculator	object	The active calculator category for this experiment.

Attributes

linked_phases property

Collection of phases 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.

type property

Experiment type: sample form, probe, beam mode.

measured_range property

Measured x-axis range as (min, max, inc).

diffrn property

Ambient conditions recorded during measurement.

calculator property

The active calculator category for this experiment.

Holds the selected calculator type and provides access to the live calculator backend instance.

Functions

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_cif()

Pretty-print the experiment as CIF text.

Functions

intensity_category_for(experiment)

Return the category exposing measured and calculated values.

bragg_pd

Classes:

Name	Description
BraggPdExperiment	Standard Bragg powder diffraction experiment.

Classes

BraggPdExperiment(*, name, 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_cif	Pretty-print the experiment as CIF 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.
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.
type	object	Experiment type: sample form, probe, beam mode.
measured_range	MeasuredRange | None	Measured x-axis range as (min, max, inc).
diffrn	object	Ambient conditions recorded during measurement.
calculator	object	The active calculator category for this experiment.
linked_phases	object	Collection of phases 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.

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.

type property

Experiment type: sample form, probe, beam mode.

measured_range property

Measured x-axis range as (min, max, inc).

diffrn property

Ambient conditions recorded during measurement.

calculator property

The active calculator category for this experiment.

Holds the selected calculator type and provides access to the live calculator backend instance.

linked_phases property

Collection of phases 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.

Functions

__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_cif()

Pretty-print the experiment as CIF text.

fit_data_arrays()

Return arrays needed to draw the powder fit-data chart.

Functions

bragg_sc

Classes:

Name	Description
CwlScExperiment	Bragg constant-wavelength single-crystal experiment.
TofScExperiment	Bragg time-of-flight single-crystal experiment.

Classes

CwlScExperiment(*, name, 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_cif	Pretty-print the experiment as CIF 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.
type	object	Experiment type: sample form, probe, beam mode.
measured_range	MeasuredRange | None	Measured x-axis range as (min, max, inc).
diffrn	object	Ambient conditions recorded during measurement.
calculator	object	The active calculator category for this experiment.
extinction	object	Active extinction correction model.
linked_crystal	object	Linked crystal 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.

type property

Experiment type: sample form, probe, beam mode.

measured_range property

Measured x-axis range as (min, max, inc).

diffrn property

Ambient conditions recorded during measurement.

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_crystal property

Linked crystal 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.

Functions

__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_cif()

Pretty-print the experiment as CIF text.

fit_data_arrays() staticmethod

Return no 1-D fit arrays for single-crystal experiments.

TofScExperiment(*, name, 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_cif	Pretty-print the experiment as CIF 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.
type	object	Experiment type: sample form, probe, beam mode.
measured_range	MeasuredRange | None	Measured x-axis range as (min, max, inc).
diffrn	object	Ambient conditions recorded during measurement.
calculator	object	The active calculator category for this experiment.
extinction	object	Active extinction correction model.
linked_crystal	object	Linked crystal 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.

type property

Experiment type: sample form, probe, beam mode.

measured_range property

Measured x-axis range as (min, max, inc).

diffrn property

Ambient conditions recorded during measurement.

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_crystal property

Linked crystal 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.

Functions

__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_cif()

Pretty-print the experiment as CIF 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.

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.

Functions

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.

Functions

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.

Functions

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.

Functions

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.

Functions

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.

Functions

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.

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.

Functions

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

Classes:

Name	Description
TotalPdExperiment	PDF experiment class with specific attributes.

Classes

TotalPdExperiment(name, 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_cif	Pretty-print the experiment as CIF 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.
type	object	Experiment type: sample form, probe, beam mode.
measured_range	MeasuredRange | None	Measured x-axis range as (min, max, inc).
diffrn	object	Ambient conditions recorded during measurement.
calculator	object	The active calculator category for this experiment.
linked_phases	object	Collection of phases 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.

type property

Experiment type: sample form, probe, beam mode.

measured_range property

Measured x-axis range as (min, max, inc).

diffrn property

Ambient conditions recorded during measurement.

calculator property

The active calculator category for this experiment.

Holds the selected calculator type and provides access to the live calculator backend instance.

linked_phases property

Collection of phases 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.

Functions

__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_cif()

Pretty-print the experiment as CIF text.

fit_data_arrays()

Return arrays needed to draw the powder fit-data chart.