structure

Modules:

Name	Description
categories
collection	Collection of structure data blocks.
item

Modules

categories

Modules:

Name	Description
atom_site_aniso
atom_sites
cell
geom
space_group
space_group_wyckoff

Modules

atom_site_aniso

Modules:

Name	Description
default	Anisotropic ADP category.
factory	Atom-site-aniso factory — delegates entirely to FactoryBase.

Classes

Modules

default

Anisotropic ADP category.

Defines :class:AtomSiteAniso items and :class:AtomSiteAnisoCollection used alongside :class:AtomSites to hold anisotropic displacement parameters.

Classes:

Name	Description
AtomSiteAniso	Single atom site anisotropic ADP entry.
AtomSiteAnisoCollection	Collection of :class:AtomSiteAniso instances.

Classes

AtomSiteAniso()

Single atom site anisotropic ADP entry.

Each entry mirrors an :class:AtomSite by label and holds six tensor components whose physical meaning (B or U) is determined by atom_site.adp_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
label	StringDescriptor	Label matching the parent atom_site entry.
adp_11	Parameter	Anisotropic ADP tensor component (1,1) in Ų.
adp_22	Parameter	Anisotropic ADP tensor component (2,2) in Ų.
adp_33	Parameter	Anisotropic ADP tensor component (3,3) in Ų.
adp_12	Parameter	Anisotropic ADP tensor component (1,2) in Ų.
adp_13	Parameter	Anisotropic ADP tensor component (1,3) in Ų.
adp_23	Parameter	Anisotropic ADP tensor component (2,3) in Ų.
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

label property writable

Label matching the parent atom_site entry.

adp_11 property writable

Anisotropic ADP tensor component (1,1) in Ų.

adp_22 property writable

Anisotropic ADP tensor component (2,2) in Ų.

adp_33 property writable

Anisotropic ADP tensor component (3,3) in Ų.

adp_12 property writable

Anisotropic ADP tensor component (1,2) in Ų.

adp_13 property writable

Anisotropic ADP tensor component (1,3) in Ų.

adp_23 property writable

Anisotropic ADP tensor component (2,3) in Ų.

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.

AtomSiteAnisoCollection()

Collection of :class:AtomSiteAniso 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

Atom-site-aniso factory — delegates entirely to FactoryBase.

Classes:

Name	Description
AtomSiteAnisoFactory	Create atom-site-aniso collections by tag.

Classes

AtomSiteAnisoFactory

Create atom-site-aniso 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

atom_sites

Modules:

Name	Description
default	Atom site category.
enums	Enumeration for ADP type values.
factory	Atom-sites factory — delegates entirely to FactoryBase.

Classes

Modules

default

Atom site category.

Defines :class:AtomSite items and :class:AtomSites collection used in crystallographic structures.

Classes:

Name	Description
AtomSite	Single atom site with fractional coordinates and ADP.
AtomSites	Collection of :class:AtomSite instances.

Classes

AtomSite()

Single atom site with fractional coordinates and ADP.

Attributes are represented by descriptors to support validation and CIF serialization.

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
label	StringDescriptor	Unique identifier for the atom site.
type_symbol	StringDescriptor	Chemical symbol of the atom at this site.
adp_type	EnumDescriptor	ADP type used (e.g., Biso, Uiso, Uani, Bani).
wyckoff_letter	StringDescriptor	Wyckoff letter for the atom site symmetry position.
multiplicity	IntegerDescriptor	Read-only site multiplicity derived from the Wyckoff position.
fract_x	Parameter	Fractional x-coordinate of the atom site within the unit cell.
fract_y	Parameter	Fractional y-coordinate of the atom site within the unit cell.
fract_z	Parameter	Fractional z-coordinate of the atom site within the unit cell.
occupancy	Parameter	Occupancy fraction of the atom type at this site.
adp_iso	Parameter	Isotropic ADP for the atom site (Ų).
adp_iso_as_b	float	Return the isotropic ADP as a B-factor value.
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

label property writable

Unique identifier for the atom site.

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

type_symbol property writable

Chemical symbol of the atom at this site.

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

adp_type property writable

ADP type used (e.g., Biso, Uiso, Uani, Bani).

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

wyckoff_letter property writable

Wyckoff letter for the atom site symmetry position.

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

multiplicity property

Read-only site multiplicity derived from the Wyckoff position.

Populated by Wyckoff detection; value is None when the space group is untabulated. There is no public setter.

fract_x property writable

Fractional x-coordinate of the atom site within the unit cell.

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

fract_y property writable

Fractional y-coordinate of the atom site within the unit cell.

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

fract_z property writable

Fractional z-coordinate of the atom site within the unit cell.

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

occupancy property writable

Occupancy fraction of the atom type at this site.

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

adp_iso property writable

Isotropic ADP for the atom site (Ų).

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

adp_iso_as_b property

Return the isotropic ADP as a B-factor value.

When adp_type is Uiso or Uani the stored U value is converted to B via B = 8π²U. Otherwise the stored value is returned unchanged.

Returns:

Type	Description
float	Equivalent B_iso 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.

AtomSites()

Collection of :class:AtomSite 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.	{}

Modules

enums

Enumeration for ADP type values.

Classes:

Name	Description
AdpTypeEnum	Atomic displacement parameter type.

Classes

AdpTypeEnum

Atomic displacement parameter type.

Methods:

Name	Description
default	Return the default ADP type (BISO).
description	Return a human-readable description of this ADP type.

Functions

default() classmethod

Return the default ADP type (BISO).

description()

Return a human-readable description of this ADP type.

factory

Atom-sites factory — delegates entirely to FactoryBase.

Classes:

Name	Description
AtomSitesFactory	Create atom-sites collections by tag.

Classes

AtomSitesFactory

Create atom-sites 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

cell

Modules:

Name	Description
default	Unit cell parameters category for structures.
factory	Cell factory — delegates entirely to FactoryBase.

Classes

Modules

default

Unit cell parameters category for structures.

Classes:

Name	Description
Cell	Unit cell with lengths a, b, c and angles alpha, beta, gamma.

Classes

Cell()

Unit cell with lengths a, b, c and angles alpha, beta, gamma.

All six lattice parameters are exposed as :class:Parameter descriptors supporting validation, fitting and CIF serialization.

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
length_a	Parameter	Length of the a axis of the unit cell (Å).
length_b	Parameter	Length of the b axis of the unit cell (Å).
length_c	Parameter	Length of the c axis of the unit cell (Å).
angle_alpha	Parameter	Angle between edges b and c (deg).
angle_beta	Parameter	Angle between edges a and c (deg).
angle_gamma	Parameter	Angle between edges a and b (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.

Attributes

length_a property writable

Length of the a axis of the unit cell (Å).

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

length_b property writable

Length of the b axis of the unit cell (Å).

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

length_c property writable

Length of the c axis of the unit cell (Å).

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

angle_alpha property writable

Angle between edges b and c (deg).

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

angle_beta property writable

Angle between edges a and c (deg).

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

angle_gamma property writable

Angle between edges a and b (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.

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.

Modules

factory

Cell factory — delegates entirely to FactoryBase.

Classes:

Name	Description
CellFactory	Create unit-cell categories by tag.

Classes

CellFactory

Create unit-cell categories 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

geom

Modules:

Name	Description
default	Per-structure bond-generation cutoffs (standard cif_core _geom).
factory	Geom factory — delegates entirely to FactoryBase.

Classes

Modules

default

Per-structure bond-generation cutoffs (standard cif_core _geom).

Classes:

Name	Description
Geom	Bond-generation cutoffs for a structure (cif_core _geom).

Classes

Geom()

Bond-generation cutoffs for a structure (cif_core _geom).

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
min_bond_distance_cutoff	NumericDescriptor	Minimum permitted bonded distance (angstrom).
bond_distance_incr	NumericDescriptor	Increment added to the summed bonding radii (angstrom).
as_cif	str	Return CIF representation of this geom category.
unique_name	str	Fully qualified name: datablock, category, entry.
parameters	list	All GenericDescriptorBase instances on this item.

Attributes

min_bond_distance_cutoff property writable

Minimum permitted bonded distance (angstrom).

bond_distance_incr property writable

Increment added to the summed bonding radii (angstrom).

as_cif property

Return CIF representation of this geom category.

unique_name property

Fully qualified name: datablock, category, entry.

parameters property

All GenericDescriptorBase instances on this item.

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

Geom factory — delegates entirely to FactoryBase.

Classes:

Name	Description
GeomFactory	Create bond-geometry-cutoff categories by tag.

Classes

GeomFactory

Create bond-geometry-cutoff categories 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

space_group

Modules:

Name	Description
default	Space group category for crystallographic structures.
factory	Space-group factory — delegates entirely to FactoryBase.

Classes

Modules

default

Space group category for crystallographic structures.

Classes:

Name	Description
SpaceGroup	Space group with H-M symbol and IT coordinate system code.

Classes

SpaceGroup()

Space group with H-M symbol and IT coordinate system code.

Holds the space-group symbol (name_h_m) and the International Tables coordinate-system qualifier (it_coordinate_system_code). Changing the symbol automatically resets the coordinate-system code to the first allowed value for the new group.

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
name_h_m	StringDescriptor	Hermann-Mauguin symbol of the space group.
it_coordinate_system_code	StringDescriptor	A qualifier identifying which setting in IT is used.
crystal_system	str	Crystal system derived from the H-M symbol.
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

name_h_m property writable

Hermann-Mauguin symbol of the space group.

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

it_coordinate_system_code property writable

A qualifier identifying which setting in IT is used.

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

crystal_system property

Crystal system derived from the H-M symbol.

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

Space-group factory — delegates entirely to FactoryBase.

Classes:

Name	Description
SpaceGroupFactory	Create space-group categories by tag.

Classes

SpaceGroupFactory

Create space-group categories 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

space_group_wyckoff

Modules:

Name	Description
default	Derived space-group Wyckoff category.
factory	Space-group Wyckoff factory — delegates entirely to FactoryBase.

Classes

Modules

default

Derived space-group Wyckoff category.

Defines :class:SpaceGroupWyckoff items and the read-only :class:SpaceGroupWyckoffCollection. Rows are derived from the bundled space-group table for the structure's current space group; they are not user-edited. Structure rebuilds the collection when the space group changes via :meth:SpaceGroupWyckoffCollection._replace_from_space_group.

Classes:

Name	Description
SpaceGroupWyckoff	A single Wyckoff position of the space group (all fields read-only).
SpaceGroupWyckoffCollection	Read-only collection of derived Wyckoff positions.

Classes

SpaceGroupWyckoff()

A single Wyckoff position of the space group (all fields read-only).

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	Read-only Wyckoff-position identifier.
letter	StringDescriptor	Read-only Wyckoff letter.
multiplicity	IntegerDescriptor	Read-only multiplicity.
site_symmetry	StringDescriptor	Read-only site-symmetry symbol.
coords_xyz	StringDescriptor	Read-only orbit coordinates.
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

Read-only Wyckoff-position identifier.

letter property

Read-only Wyckoff letter.

multiplicity property

Read-only multiplicity.

site_symmetry property

Read-only site-symmetry symbol.

coords_xyz property

Read-only orbit coordinates.

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.

SpaceGroupWyckoffCollection()

Read-only collection of derived Wyckoff positions.

Methods:

Name	Description
add	Reject public mutation; the collection is derived (read-only).
create	Reject public mutation; the collection is derived (read-only).
remove	Reject public mutation; the collection is derived (read-only).
__setitem__	Reject item assignment; the collection is derived (read-only).
__delitem__	Reject item deletion; the collection is derived (read-only).
from_cif	Ignore incoming CIF values for this derived category.
__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.
__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.
keys	Yield keys for all items in insertion order.
values	Yield items in insertion order.
items	Yield (key, item) pairs in insertion order.

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

add(item)

Reject public mutation; the collection is derived (read-only).

create(**kwargs)

Reject public mutation; the collection is derived (read-only).

remove(name)

Reject public mutation; the collection is derived (read-only).

__setitem__(name, item)

Reject item assignment; the collection is derived (read-only).

__delitem__(name)

Reject item deletion; the collection is derived (read-only).

from_cif(block)

Ignore incoming CIF values for this derived category.

The Wyckoff table is derived from the structure's space group and is never read back from a CIF file: any _space_group_Wyckoff.* loop in incoming CIF (for example a hand-edited project file) is discarded and the table is rebuilt from the space group on the next update.

__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.

__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.

keys()

Yield keys for all items in insertion order.

values()

Yield items in insertion order.

items()

Yield (key, item) pairs in insertion order.

Modules

factory

Space-group Wyckoff factory — delegates entirely to FactoryBase.

Classes:

Name	Description
SpaceGroupWyckoffFactory	Create space-group Wyckoff collections by tag.

Classes

SpaceGroupWyckoffFactory

Create space-group Wyckoff 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

collection

Collection of structure data blocks.

Classes:

Name	Description
Structures	Ordered collection of :class:Structure instances.

Classes

Structures()

Ordered collection of :class:Structure instances.

Provides convenience add_from_* methods that mirror the :class:StructureFactory classmethods plus a bare :meth:add for inserting pre-built structures.

Methods:

Name	Description
create	Create a minimal structure and add it to the collection.
add_from_cif_str	Create a structure from CIF content and add it.
add_from_cif_path	Create a structure from a CIF file and add it.
show_names	List all structure names in the collection.
show_params	Show parameters of all structures 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)

Create a minimal structure and add it to the collection.

Parameters:

Name	Type	Description	Default
name	str	Identifier for the new structure.	required

add_from_cif_str(cif_str)

Create a structure from CIF content and add it.

Parameters:

Name	Type	Description	Default
cif_str	str	CIF file content as a string.	required

add_from_cif_path(cif_path)

Create a structure from a CIF file and add it.

Parameters:

Name	Type	Description	Default
cif_path	str	Filesystem path to a CIF file.	required

show_names()

List all structure names in the collection.

show_params()

Show parameters of all structures 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	Structure datablock item.
factory	Factory for creating structure instances from various inputs.

Modules

base

Structure datablock item.

Classes:

Name	Description
Structure	Structure datablock item.

Classes

Structure(*, name)

Structure datablock item.

Methods:

Name	Description
show_as_cif	Render the CIF text for this structure in the terminal.
__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	Name identifier for this structure.
cell	Cell	Unit-cell category for this structure.
space_group	SpaceGroup	Space-group category for this structure.
atom_sites	AtomSites	Atom-sites collection for this structure.
atom_site_aniso	AtomSiteAnisoCollection	Anisotropic-ADP collection for this structure.
geom	Geom	Bond-geometry cutoffs for this structure.
space_group_wyckoff	SpaceGroupWyckoffCollection	Read-only Wyckoff table derived from the current space group.
unique_name	str | None	Unique name of this datablock item (from identity).
parameters	list	All parameters from all owned categories.
as_cif	str	Return CIF representation of this object.
categories	list	All category objects owned by this object, sorted by priority.

Attributes

name property writable

Name identifier for this structure.

Returns:

Type	Description
str	The structure's name.

cell property writable

Unit-cell category for this structure.

space_group property writable

Space-group category for this structure.

atom_sites property writable

Atom-sites collection for this structure.

atom_site_aniso property writable

Anisotropic-ADP collection for this structure.

geom property writable

Bond-geometry cutoffs for this structure.

space_group_wyckoff property

Read-only Wyckoff table derived from the current space group.

unique_name property

Unique name of this datablock item (from identity).

parameters property

All parameters from all owned categories.

as_cif property

Return CIF representation of this object.

categories property

All category objects owned by this object, sorted by priority.

Functions

show_as_cif()

Render the CIF text for this structure in the terminal.

__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.

Functions

factory

Factory for creating structure instances from various inputs.

Provides individual class methods for each creation pathway: from_scratch, from_cif_path, or from_cif_str.

Classes:

Name	Description
StructureFactory	Create :class:Structure instances from supported inputs.

Classes

StructureFactory()

Create :class:Structure instances from supported inputs.

Methods:

Name	Description
from_scratch	Create a minimal default structure.
from_cif_str	Create a structure by parsing a CIF string.
from_cif_path	Create a structure by reading and parsing a CIF file.

Functions

from_scratch(*, name) classmethod

Create a minimal default structure.

Parameters:

Name	Type	Description	Default
name	str	Identifier for the new structure.	required

Returns:

Type	Description
Structure	An empty structure with default categories.

from_cif_str(cif_str) classmethod

Create a structure by parsing a CIF string.

Parameters:

Name	Type	Description	Default
cif_str	str	Raw CIF content.	required

Returns:

Type	Description
Structure	A populated structure instance.

from_cif_path(cif_path) classmethod

Create a structure by reading and parsing a CIF file.

Parameters:

Name	Type	Description	Default
cif_path	str	Filesystem path to a CIF file.	required

Returns:

Type	Description
Structure	A populated structure instance.

Functions