sample_model

Modules:

Name	Description
background_model
component_collection
components
diffusion_model
instrument_model
model_base
resolution_model
sample_model

Classes:

Name	Description
BackgroundModel	BackgroundModel represents a model of the background in an experiment at various Q.
ComponentCollection	Collection of model components.
DampedHarmonicOscillator	Model of a Damped Harmonic Oscillator (DHO).
DeltaFunction	Delta function.
Exponential	Model of an exponential function.
ExpressionComponent	Model component defined by a symbolic expression.
Gaussian	Model of a Gaussian function.
Lorentzian	Model of a Lorentzian function.
Polynomial	Polynomial function component.
Voigt	Voigt profile, a convolution of Gaussian and Lorentzian.
BrownianTranslationalDiffusion	Model of Brownian translational diffusion, consisting of a Lorentzian function for each
DeltaLorentz	Model of Delta function and Lorentzian with intensities given by the Debye-Waller factor. $$ I
JumpTranslationalDiffusion	Model of Jump translational diffusion.
InstrumentModel	InstrumentModel represents a model of the instrument in an experiment at various Q.
ResolutionModel	ResolutionModel represents a model of the instrment resolution in an experiment at various Q.
SampleModel	SampleModel represents a model of a sample with components and diffusion models, parameterized

Classes

BackgroundModel(display_name='MyBackgroundModel', unique_name=None, unit='meV', components=None, Q=None)

BackgroundModel represents a model of the background in an experiment at various Q.

Parameters:

Name	Type	Description	Default
display_name	str | None	Display name of the model.	'MyBackgroundModel'
unique_name	str | None	Unique name of the model. If None, a unique name will be generated.	None
unit	str | sc.Unit	Unit of the model.	'meV'
components	ModelComponent | ComponentCollection | None	Template components of the model. If None, no components are added. These components are copied into ComponentCollections for each Q value.	None
Q	Q_type | None	Q values for the model. If None, Q is not set.	None

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
__repr__	Return a string representation of the ModelBase.
get_all_variables	Get all Parameters and Descriptors from all ComponentCollections in the ModelBase.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
evaluate	Evaluate the sample model at all Q for the given x values.
append_component	Append a ModelComponent or ComponentCollection to the SampleModel.
remove_component	Remove a ModelComponent from the SampleModel by its name.
clear_components	Clear all ModelComponents from the SampleModel.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
convert_unit	Convert the unit of the ComponentCollection and all its components.
fix_all_parameters	Fix all Parameters in all ComponentCollections.
free_all_parameters	Free all Parameters in all ComponentCollections.
get_component_collection	Get the ComponentCollection at the given Q index.
normalize_area	Normalize the area of the model across all Q values.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
components	list[ModelComponent]	Get the components of the SampleModel.
Q	np.ndarray | None	Get the Q values of the SampleModel.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

components property writable

Get the components of the SampleModel.

Returns:

Type	Description
list[ModelComponent]	The components of the SampleModel.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

__repr__()

Return a string representation of the ModelBase.

Returns:

Type	Description
str	A string representation of the ModelBase.

get_all_variables(Q_index=None)

Get all Parameters and Descriptors from all ComponentCollections in the ModelBase. Parameters Ignores the Parameters and Descriptors in self._components as these are just templates.

Parameters:

Name	Type	Description	Default
Q_index	int | None	If None, get variables for all ComponentCollections. If int, get variables for the ComponentCollection at this index.	None

Raises:

Type	Description
TypeError	If Q_index is not an int or None.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
list[Parameter]	A list of all Parameters and Descriptors from the ComponentCollections in the ModelBase.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

evaluate(x)

Evaluate the sample model at all Q for the given x values.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	Energy axis values to evaluate the model at. If a scipp Variable or DataArray is provided, the unit of the model will be converted to match the unit of x for evaluation, and the result will be returned in the same unit as x.	required

Raises:

Type	Description
ValueError	If there are no components in the model to evaluate.

Returns:

Type	Description
list[np.ndarray]	A list of numpy arrays containing the evaluated model values for each Q. The length of the list will match the number of Q values in the model.

append_component(component)

Append a ModelComponent or ComponentCollection to the SampleModel.

Parameters:

Name	Type	Description	Default
component	ModelComponent | ComponentCollection	The ModelComponent or ComponentCollection to append.	required

remove_component(name)

Remove a ModelComponent from the SampleModel by its name.

Parameters:

Name	Type	Description	Default
name	str	The name of the ModelComponent to remove.	required

clear_components()

Clear all ModelComponents from the SampleModel.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

convert_unit(unit)

Convert the unit of the ComponentCollection and all its components.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a string or sc.Unit.
Exception	If the provided unit is not compatible with the current unit.

fix_all_parameters()

Fix all Parameters in all ComponentCollections.

free_all_parameters()

Free all Parameters in all ComponentCollections.

get_component_collection(Q_index)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int	The index of the desired ComponentCollection.	required

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection	The ComponentCollection at the.

normalize_area()

Normalize the area of the model across all Q values.

ComponentCollection(components=None, unit='meV', name='ComponentCollection', display_name=None, unique_name=None)

Collection of model components.

Examples:

Create a ComponentCollection with two components:

>>> import easydynamics.sample_model as sm
>>> component1 = sm.Gaussian(name='Gaussian1', area=1.0, width=1.0)
>>> component2 = sm.Lorentzian(name='Lorentzian1', area=2.0, width=0.5)
>>> collection = sm.ComponentCollection(components=[component1, component2])

Append a component to the collection:

>>> component3 = sm.Gaussian(name='Gaussian2', area=0.5, width=0.8)
>>> collection.append(component3)

Evaluate the collection at a given energy axis:

>>> import numpy as np
>>> x = np.linspace(-5, 5, 100)
>>> values = collection.evaluate(x)

Remove a component by name:

>>> collection.remove('Gaussian1')

List component names:

>>> collection.list_component_names()
['Lorentzian1', 'Gaussian2']

Parameters:

Name	Type	Description	Default
components	ModelComponent | list[ModelComponent] | None	Initial model components to add to the ComponentCollection.	None
unit	str | sc.Unit	Unit of the collection.	'meV'
name	str	Name of the collection.	'ComponentCollection'
display_name	str | None	Display name of the collection.	None
unique_name	str | None	Unique name of the collection.	None

Raises:

Type	Description
TypeError	If components is not a list of ModelComponent.

Methods:

Name	Description
__dir__	This creates auto-completion and helps out in iPython
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
__getitem__	Get an item by index, slice, or unique_name.
__setitem__	Set an item at an index.
__delitem__	Delete an item by index, slice, or name.
__len__	Return the number of items in the collection.
insert	Insert an item into the list at a specific index.
sort	Sort the collection according to the given key function.
pop	Remove and return an item at a specific index or name.
append	Append an item to the end of the list.
get_names	Get a list of the names of all items in the list.
get_duplicate_names	Get a list of duplicate names in the list.
convert_unit	Convert the unit of the ComponentCollection and all its components.
append_component	Append a model component or the components from another ComponentCollection to this
list_component_names	List the names of all components in the model.
normalize_area	Normalize the areas of all components so they sum to 1.
get_all_variables	Get all parameters from the model component.
evaluate	Evaluate the sum of all components.
evaluate_component	Evaluate a single component by name.
fix_all_parameters	Fix all free parameters in the model.
free_all_parameters	Free all fixed parameters in the model.
__repr__	Return a string representation of the ComponentCollection.
__copy__	Create a deep copy of the ComponentCollection.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
is_empty	bool	Check if the ComponentCollection has no components.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

is_empty property writable

Check if the ComponentCollection has no components.

Returns:

Type	Description
bool	True if the collection has no components, False otherwise.

Functions

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

__getitem__(idx)

Get an item by index, slice, or unique_name.

Parameters:

Name	Type	Description	Default
idx	int | slice | str	Index, slice, or name of the item to get.	required

Returns:

Type	Description
ProtectedType_ | EasyDynamicsList[ProtectedType_]	The item at the specified index or name, or a new EasyDynamicsList if a slice is provided.

Raises:

Type	Description
TypeError	If idx is not an int, slice, or str.
KeyError	If idx is a str and no item with that name is found.
AmbiguousNameError	If idx is a str and multiple items with that name are found.

__setitem__(idx, value)

__setitem__(idx: int, value: ProtectedType_) -> None

__setitem__(
    idx: slice, value: Iterable[ProtectedType_]
) -> None

Set an item at an index.

:param idx: Index to set :param value: New value

__delitem__(idx)

Delete an item by index, slice, or name.

:param idx: Index, slice, or name of item to delete

__len__()

Return the number of items in the collection.

insert(index, value)

Insert an item into the list at a specific index.

Parameters:

Name	Type	Description	Default
index	int	The index at which to insert the item.	required
value	ProtectedType_	The item to insert. Must be an instance of one of the protected types.	required

sort(key=None, reverse=False)

Sort the collection according to the given key function.

:param key: Mapping function to sort by :param reverse: Whether to reverse the sort

pop(index=-1)

Remove and return an item at a specific index or name.

Parameters:

Name	Type	Description	Default
index	int | str	The index or name at which to pop the item.	-1

Returns:

Type	Description
ProtectedType_	The item that was popped.

Raises:

Type	Description
TypeError	If index is not an int or str.
KeyError	If index is a str and no item with that name is found.

append(value)

Append an item to the end of the list.

Parameters:

Name	Type	Description	Default
value	ProtectedType_	The item to append. Must be an instance of one of the protected types.	required

get_names()

Get a list of the names of all items in the list.

Returns:

Type	Description
list[str]	A list of the names of all items in the list.

get_duplicate_names()

Get a list of duplicate names in the list.

Returns:

Type	Description
list[str]	A list of duplicate names in the list.

convert_unit(unit)

Convert the unit of the ComponentCollection and all its components.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The target unit to convert to.	required

Raises:

Type	Description
TypeError	If unit is not a string or sc.Unit.
Exception	If any component cannot be converted to the specified unit.

append_component(component)

Append a model component or the components from another ComponentCollection to this ComponentCollection.

Parameters:

Name	Type	Description	Default
component	ModelComponent | ComponentCollection	The component to append. If a ComponentCollection is provided, all of its components will be appended.	required

list_component_names()

List the names of all components in the model.

Returns:

Type	Description
list[str]	List of names of the components in the collection.

normalize_area()

Normalize the areas of all components so they sum to 1.

This is useful for convolutions.

Raises:

Type	Description
ValueError	If there are no components in the model or if the total area is zero or not finite, which would prevent normalization.

get_all_variables()

Get all parameters from the model component.

Returns:

Type	Description
list[DescriptorBase]	List of parameters in the component.

evaluate(x)

Evaluate the sum of all components.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	Energy axis.	required

Returns:

Type	Description
np.ndarray	Evaluated model values.

evaluate_component(x, name)

Evaluate a single component by name.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	Energy axis.	required
name	str	Component name.	required

Raises:

Type	Description
ValueError	If there are no components in the model.
TypeError	If name is not a string.
KeyError	If no component with the given name exists in the collection.

Returns:

Type	Description
np.ndarray	Evaluated values for the specified component.

fix_all_parameters()

Fix all free parameters in the model.

free_all_parameters()

Free all fixed parameters in the model.

__repr__()

Return a string representation of the ComponentCollection.

Returns:

Type	Description
str	String representation of the ComponentCollection.

__copy__()

Create a deep copy of the ComponentCollection.

Returns:

Type	Description
ComponentCollection	A deep copy of the ComponentCollection.

DampedHarmonicOscillator(area=1.0, center=1.0, width=1.0, unit='meV', name='DampedHarmonicOscillator', display_name=None, unique_name=None)

Model of a Damped Harmonic Oscillator (DHO).

The intensity is given by $$ I(x) = \frac{2 A x_0^2 \gamma}{\pi \left( (x^2 - x_0^2)^2 + (2 \gamma x)^2 \right)}, $$ where \(A\) is the area, \(x_0\) is the center, and \(\gamma\) is the width.

Parameters:

Name	Type	Description	Default
area	Numeric	Area under the curve.	1.0
center	Numeric	Resonance frequency, approximately the peak position.	1.0
width	Numeric	Damping constant, approximately the half width at half max (HWHM) of the peaks. By default, 1.0.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'DampedHarmonicOscillator'
display_name	str | None	Display name of the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.
evaluate	Evaluate the Damped Harmonic Oscillator at the given x values.
__repr__	Return a string representation of the Damped Harmonic Oscillator.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.
width	Parameter	Get the width parameter.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

width property writable

Get the width parameter.

Returns:

Type	Description
Parameter	The width parameter.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

evaluate(x)

Evaluate the Damped Harmonic Oscillator at the given x values.

If x is a scipp Variable, the unit of the DHO will be converted to match x. The intensity is given by $$ I(x) = \frac{2 A x_0^2 \gamma}{\pi \left( (x^2 - x_0^2)^2 + (2 \gamma x)^2 \right)}, $$ where \(A\) is the area, \(x_0\) is the center, and \(\gamma\) is the width.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the DHO.	required

Returns:

Type	Description
np.ndarray	The intensity of the DHO at the given x values.

__repr__()

Return a string representation of the Damped Harmonic Oscillator.

Returns:

Type	Description
str	A string representation of the Damped Harmonic Oscillator.

DeltaFunction(center=None, area=1.0, unit='meV', name='DeltaFunction', display_name=None, unique_name=None)

Delta function.

Evaluates to zero everywhere, except in convolutions, where it acts as an identity. This is handled by the Convolution method. If the center is not provided, it will be centered at 0 and fixed, which is typically what you want in QENS.

Parameters:

Name	Type	Description	Default
center	Numeric | None	Center of the delta function. If None, it will be centered at 0 and fixed.	None
area	Numeric	Total area under the curve.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'DeltaFunction'
display_name	str | None	Display name of the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.
evaluate	Evaluate the Delta function at the given x values.
__repr__	Return a string representation of the Delta function.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

evaluate(x)

Evaluate the Delta function at the given x values.

The Delta function evaluates to zero everywhere, except at the center. Its numerical integral is equal to the area. It acts as an identity in convolutions.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Delta function.	required

Returns:

Type	Description
np.ndarray	The evaluated Delta function at the given x values.

__repr__()

Return a string representation of the Delta function.

Returns:

Type	Description
str	A string representation of the Delta function.

Exponential(amplitude=1.0, center=None, rate=1.0, unit='meV', name='Exponential', display_name=None, unique_name=None)

Model of an exponential function.

The intensity is given by

\[ I(x) = A e^{B (x-x_0)}, \]

where \(A\) is the amplitude, \(x_0\) is the center, and \(B\) describes the rate of decay or growth.

Parameters:

Name	Type	Description	Default
amplitude	Numeric	Amplitude of the Exponential.	1.0
center	Numeric | None	Center of the Exponential. If None, the center is fixed at 0.	None
rate	Numeric	Decay or growth constant of the Exponential.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'Exponential'
display_name	str | None	Display name of the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Raises:

Type	Description
TypeError	If amplitude, center, or rate are not numbers or Parameters.
ValueError	If amplitude, center or rate are not finite numbers.

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
evaluate	Evaluate the Exponential at the given x values.
convert_unit	Convert the unit of the Parameters in the component.
__repr__	Return a string representation of the Exponential.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
amplitude	Parameter	Get the amplitude parameter.
center	Parameter	Get the center parameter.
rate	Parameter	Get the rate parameter.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

amplitude property writable

Get the amplitude parameter.

Returns:

Type	Description
Parameter	The amplitude parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

rate property writable

Get the rate parameter.

Returns:

Type	Description
Parameter	The rate parameter.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

evaluate(x)

Evaluate the Exponential at the given x values.

If x is a scipp Variable, the unit of the Exponential will be converted to match x. The intensity is given by $$ I(x) = A \exp\left( r (x - x_0) \right) $$

where \(A\) is the amplitude, \(x_0\) is the center, and \(r\) is the rate.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Exponential.	required

Returns:

Type	Description
np.ndarray	The intensity of the Exponential at the given x values.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If unit is not a string or sc.Unit.
Exception	If conversion fails for any parameter.

__repr__()

Return a string representation of the Exponential.

Returns:

Type	Description
str	A string representation of the Exponential.

ExpressionComponent(expression, parameters=None, unit='meV', name='Expression', display_name=None, unique_name=None)

Model component defined by a symbolic expression.

Parameters:

Name	Type	Description	Default
expression	str	The symbolic expression as a string. Must contain 'x' as the independent variable.	required
parameters	dict[str, Numeric] | None	Dictionary of parameter names and their initial values.	None
unit	str | sc.Unit	Unit of the output.	'meV'
name	str	Name of the component for indexing.	'Expression'
display_name	str | None	Display name for the component.	None
unique_name	str | None	Unique name for the component.	None

Raises:

Type	Description
ValueError	If the expression is invalid or does not contain 'x'.
TypeError	If any parameter value is not numeric.

Examples:

>>> expr = ExpressionComponent(
...     'A * exp(-(x - x0)**2 / (2*sigma**2))',
...     parameters={'A': 10, 'x0': 0, 'sigma': 1},
...     unit='meV',
...     display_name='Gaussian Peak',
... )

>>> expr.A = 5
>>> y = expr.evaluate(x)

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__copy__	Return a copy of the object.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
evaluate	Evaluate the expression for given x values.
get_all_variables	Return all parameters.
convert_unit	Convert the unit of the expression.
__getattr__	Allow access to parameters as attributes.
__setattr__	Allow setting parameter values as attributes.
__dir__	Include parameter names in dir() output for better IDE support.
__repr__	Return a string representation of the ExpressionComponent.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
expression	str	Return the original expression string.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

expression property writable

Return the original expression string.

Returns:

Type	Description
str	The original expression string provided at initialization.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__copy__()

Return a copy of the object.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

evaluate(x)

Evaluate the expression for given x values.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	Input values for the independent variable.	required

Returns:

Type	Description
np.ndarray	Evaluated results.

get_all_variables()

Return all parameters.

Returns:

Type	Description
list[Parameter]	List of all parameters in the expression.

convert_unit(_new_unit)

Convert the unit of the expression.

Unit conversion is not implemented for ExpressionComponent.

Parameters:

Name	Type	Description	Default
_new_unit	str | sc.Unit	The new unit to convert to (ignored).	required

Raises:

Type	Description
NotImplementedError	Always raised to indicate unit conversion is not supported.

__getattr__(name)

Allow access to parameters as attributes.

Parameters:

Name	Type	Description	Default
name	str	Name of the parameter to access.	required

Raises:

Type	Description
AttributeError	If the parameter does not exist.

Returns:

Type	Description
Parameter	The parameter with the given name.

__setattr__(name, value)

Allow setting parameter values as attributes.

Parameters:

Name	Type	Description	Default
name	str	Name of the parameter to set.	required
value	Numeric	New value for the parameter.	required

Raises:

Type	Description
TypeError	If the value is not numeric.

__dir__()

Include parameter names in dir() output for better IDE support.

Returns:

Type	Description
list[str]	List of attribute names, including parameters.

__repr__()

Return a string representation of the ExpressionComponent.

Returns:

Type	Description
str	String representation of the ExpressionComponent.

Gaussian(area=1.0, center=None, width=1.0, unit='meV', name='Gaussian', display_name=None, unique_name=None)

Model of a Gaussian function.

The intensity is given by

$$ I(x) = \frac{A}{\sigma \sqrt{2\pi}} \exp\left( -\frac{1}{2} \left(\frac{x - x_0}{\sigma}\right)^2 \right) $$

where \(A\) is the area, \(x_0\) is the center, and \(\sigma\) is the width.

If the center is not provided, it will be centered at 0 and fixed, which is typically what you want in QENS.

Parameters:

Name	Type	Description	Default
area	Numeric	Area of the Gaussian.	1.0
center	Numeric | None	Center of the Gaussian. If None.	None
width	Numeric	Standard deviation.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'Gaussian'
display_name	str | None	Name of the component.	None
unique_name	str | None	Unique name of the component. if None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.
evaluate	Evaluate the Gaussian at the given x values.
__repr__	Return a string representation of the Gaussian.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.
width	Parameter	Get the width parameter (standard deviation).

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

width property writable

Get the width parameter (standard deviation).

Returns:

Type	Description
Parameter	The width parameter.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

evaluate(x)

Evaluate the Gaussian at the given x values.

If x is a scipp Variable, the unit of the Gaussian will be converted to match x. The intensity is given by $$ I(x) = \frac{A}{\sigma \sqrt{2\pi}} \exp\left( -\frac{1}{2} \left(\frac{x - x_0}{\sigma}\right)^2 \right) $$

where \(A\) is the area, \(x_0\) is the center, and \(\sigma\) is the width.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Gaussian.	required

Returns:

Type	Description
np.ndarray	The intensity of the Gaussian at the given x values.

__repr__()

Return a string representation of the Gaussian.

Returns:

Type	Description
str	A string representation of the Gaussian.

Lorentzian(area=1.0, center=None, width=1.0, unit='meV', name='Lorentzian', display_name=None, unique_name=None)

Model of a Lorentzian function.

The intensity is given by $$ I(x) = \frac{A}{\pi} \frac{\Gamma}{(x - x_0)^2 + \Gamma^2}, $$ where \(A\) is the area, \(x_0\) is the center, and \(\Gamma\) is the half width at half maximum (HWHM).

If the center is not provided, it will be centered at 0 and fixed, which is typically what you want in QENS.

Parameters:

Name	Type	Description	Default
area	Numeric	Area of the Lorentzian.	1.0
center	Numeric | None	Center of the Lorentzian. If None, defaults to 0 and is fixed.	None
width	Numeric	Half width at half maximum (HWHM).	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'Lorentzian'
display_name	str | None	Display name for the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.
evaluate	Evaluate the Lorentzian at the given x values.
__repr__	Return a string representation of the Lorentzian.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.
width	Parameter	Get the width parameter (HWHM).

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

width property writable

Get the width parameter (HWHM).

Returns:

Type	Description
Parameter	The width parameter.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

evaluate(x)

Evaluate the Lorentzian at the given x values.

If x is a scipp Variable, the unit of the Lorentzian will be converted to match x. The intensity is given by

\[ I(x) = \frac{A}{\pi} \frac{\Gamma}{(x - x_0)^2 + \Gamma^2}, \]

where \(A\) is the area, \(x_0\) is the center, and \(\Gamma\) is the half width at half maximum (HWHM).

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Lorentzian.	required

Returns:

Type	Description
np.ndarray	The intensity of the Lorentzian at the given x values.

__repr__()

Return a string representation of the Lorentzian.

Returns:

Type	Description
str	A string representation of the Lorentzian.

Polynomial(coefficients=(0.0,), unit='meV', name='Polynomial', display_name=None, unique_name=None)

Polynomial function component.

The intensity is given by $$ I(x) = c_0 + c_1 x + c_2 x^2 + ... + c_N x^N, $$ where \(C_i\) are the coefficients.

Parameters:

Name	Type	Description	Default
coefficients	Sequence[Numeric | Parameter]	Coefficients c0, c1, ..., cN.	(0.0,)
unit	str | sc.Unit	Unit of the Polynomial component.	'meV'
name	str	Name of the component for indexing.	'Polynomial'
display_name	str | None	Display name of the Polynomial component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Raises:

Type	Description
TypeError	If coefficients is not a sequence of numbers or Parameters or if any item in coefficients is not a number or Parameter.
ValueError	If coefficients is an empty sequence.

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
coefficient_values	Get the coefficients of the polynomial as a list.
evaluate	Evaluate the Polynomial at the given x values.
get_all_variables	Get all variables from the model component.
convert_unit	Convert the unit of the polynomial.
__repr__	Return a string representation of the Polynomial.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
coefficients	list[Parameter]	Get the coefficients of the polynomial as a list of Parameters.
degree	int	Get the degree of the polynomial.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

coefficients property writable

Get the coefficients of the polynomial as a list of Parameters.

Returns:

Type	Description
list[Parameter]	The coefficients of the polynomial.

degree property writable

Get the degree of the polynomial.

Returns:

Type	Description
int	The degree of the polynomial.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

coefficient_values()

Get the coefficients of the polynomial as a list.

Returns:

Type	Description
list[float]	The coefficient values of the polynomial.

evaluate(x)

Evaluate the Polynomial at the given x values.

The intensity is given by $$ I(x) = c_0 + c_1 x + c_2 x^2 + ... + c_N x^N, $$ where \(C_i\) are the coefficients.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Polynomial.	required

Returns:

Type	Description
np.ndarray	The evaluated Polynomial at the given x values.

get_all_variables()

Get all variables from the model component.

Returns:

Type	Description
list[DescriptorBase]	List of variables in the component.

convert_unit(unit)

Convert the unit of the polynomial.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The target unit to convert to.	required

Raises:

Type	Description
UnitError	If the provided unit is not a string or sc.Unit.

__repr__()

Return a string representation of the Polynomial.

Returns:

Type	Description
str	A string representation of the Polynomial.

Voigt(area=1.0, center=None, gaussian_width=1.0, lorentzian_width=1.0, unit='meV', name='Voigt', display_name=None, unique_name=None)

Voigt profile, a convolution of Gaussian and Lorentzian.

If the center is not provided, it will be centered at 0 and fixed, which is typically what you want in QENS.

Use scipy.special.voigt_profile to evaluate the Voigt profile.

Parameters:

Name	Type	Description	Default
area	Numeric | Parameter	Total area under the curve.	1.0
center	Numeric | Parameter | None	Center of the Voigt profile.	None
gaussian_width	Numeric | Parameter	Standard deviation of the Gaussian part.	1.0
lorentzian_width	Numeric | Parameter	Half width at half max (HWHM) of the Lorentzian part.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'Voigt'
display_name	str | None	Display name of the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.
evaluate	Evaluate the Voigt at the given x values.
__repr__	Return a string representation of the Voigt.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.
gaussian_width	Parameter	Get the Gaussian width parameter.
lorentzian_width	Parameter	Get the Lorentzian width parameter (HWHM).

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

gaussian_width property writable

Get the Gaussian width parameter.

Returns:

Type	Description
Parameter	The Gaussian width parameter.

lorentzian_width property writable

Get the Lorentzian width parameter (HWHM).

Returns:

Type	Description
Parameter	The Lorentzian width parameter.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

evaluate(x)

Evaluate the Voigt at the given x values.

If x is a scipp Variable, the unit of the Voigt will be converted to match x. The Voigt evaluates to the convolution of a Gaussian with sigma gaussian_width and a Lorentzian with half width at half max lorentzian_width, centered at center, with area equal to area.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Voigt.	required

Returns:

Type	Description
np.ndarray	The intensity of the Voigt at the given x values.

__repr__()

Return a string representation of the Voigt.

Returns:

Type	Description
str	A string representation of the Voigt.

BrownianTranslationalDiffusion(scale=1.0, diffusion_coefficient=1.0, Q=None, unit='meV', name='BrownianTranslationalDiffusion', display_name='BrownianTranslationalDiffusion', lorentzian_name=None, lorentzian_display_name=None, unique_name=None)

Model of Brownian translational diffusion, consisting of a Lorentzian function for each Q-value, where the width is given by \(D Q^2\), where \(D\) is the diffusion coefficient. The area of the Lorentzians is given by the scale parameter multiplied by the QISF, which is 1 for this model. The EISF is 0 for this model, so there is no delta function component. Q is assumed to have units of 1/angstrom. Creates ComponentCollections with Lorentzian components for given Q-values.

Examples:

>>> Q=np.linspace(0.5,2,7) >>>energy=np.linspace(-2, 2, 501)
>>> scale = 1.0
>>> diffusion_coefficient = 2.4e-9  # m^2/s
>>> diffusion_model=BrownianTranslationalDiffusion(name="DiffusionModel",
>>> scale=scale, diffusion_coefficient= diffusion_coefficient,)
>>> component_collections = diffusion_model.create_component_collections(Q)

See also the tutorials.

Parameters:

Name	Type	Description	Default
scale	Numeric	Scale factor for the diffusion model. Must be a non-negative number.	1.0
diffusion_coefficient	Numeric	Diffusion coefficient D in m^2/s.	1.0
Q	Q_type | None	Q values for the model. If None, Q is not set.	None
unit	str | sc.Unit	Unit of the diffusion model. Must be convertible to meV.	'meV'
name	str	Name of the diffusion model.	'BrownianTranslationalDiffusion'
display_name	str | None	Display name of the diffusion model.	'BrownianTranslationalDiffusion'
lorentzian_name	str | None	Name of the Lorentzian component. If None, it will be set to the name of the diffusion model.	None
lorentzian_display_name	str | None	Display name of the Lorentzian component. If None, it will be set to the lorentzian_name.	None
unique_name	str | None	Unique name of the diffusion model. If None, a unique name will be generated. By default, None.	None

Raises:

Type	Description
TypeError	If scale or diffusion_coefficient is not a number.
ValueError	If scale or diffusion_coefficient is negative.

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all variables from the diffusion model.
get_all_parameters	Get all Parameters from the diffusion model.
get_fittable_parameters	Get all fittable Parameters from the diffusion model.
get_free_parameters	Get all free Parameters from the diffusion model.
get_fit_parameters	Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
get_global_variables	Get all global variables from the diffusion model.
get_independent_variables	Get the independent variables from the diffusion model. If Q_index is provided, only the
get_component_collections	Get the ComponentCollection at the given Q index.
calculate_width	Calculate the half-width at half-maximum (HWHM) for the diffusion model.
calculate_EISF	Calculate the Elastic Incoherent Structure Factor (EISF) for the Brownian translational
calculate_QISF	Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).
create_component_collections	Create ComponentCollection components for the Brownian translational diffusion model at
__repr__	String representation of the BrownianTranslationalDiffusion model.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
scale	Parameter	Get the scale parameter of the diffusion model.
Q	np.ndarray | None	Get the Q values of the SampleModel.
lorentzian_name	str	Get the name of the Lorentzian component.
lorentzian_display_name	str | None	Get the display name of the Lorentzian component.
diffusion_coefficient	Parameter	Get the diffusion coefficient parameter D.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

scale property writable

Get the scale parameter of the diffusion model.

Returns:

Type	Description
Parameter	Scale parameter of the diffusion model.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

lorentzian_name property writable

Get the name of the Lorentzian component.

Returns:

Type	Description
str	Name of the Lorentzian component.

lorentzian_display_name property writable

Get the display name of the Lorentzian component.

Returns:

Type	Description
str | None	Display name of the Lorentzian component, or None if not set.

diffusion_coefficient property writable

Get the diffusion coefficient parameter D.

Returns:

Type	Description
Parameter	Diffusion coefficient D in m^2/s.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables(Q_index=None)

Get all variables from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get variables from. If None, all variables from all ComponentCollections are returned, in addition to the global variables.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

Raises:

Type	Description
ValueError	If Q_index is out of bounds for the number of ComponentCollections.

get_all_parameters(Q_index=None)

Get all Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get parameters from. If None, all parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

get_fittable_parameters(Q_index=None)

Get all fittable Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fittable parameters from. If None, all fittable parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fittable Parameters from the diffusion model.

get_free_parameters(Q_index=None)

Get all free Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get free parameters from. If None, all free parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all free Parameters from the diffusion model.

get_fit_parameters(Q_index=None)

Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fit parameters from. If None, all fit parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fit Parameters from the diffusion model.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

get_global_variables()

Get all global variables from the diffusion model.

Returns:

Type	Description
list[Parameter]	A list of all global variables from the diffusion model.

get_independent_variables(Q_index=None)

Get the independent variables from the diffusion model. If Q_index is provided, only the independent variables for the specified Q value will be returned. If Q_index is None, independent variables for all Q values will be returned. These are variables that are not global but also not part of the component collections.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value for which to get the independent variables. If None, independent variables for all Q values will be included.	None

Returns:

Type	Description
list[Parameter]	List of independent variables in the model.

Raises:

Type	Description
ValueError	If Q_index is not None and is not a valid index for the Q values in the model.

get_component_collections(Q_index=None)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the desired ComponentCollection. If None, all ComponentCollections are returned.	None

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection | list[ComponentCollection]	The ComponentCollection at the specified Q index. If Q_index is None, a list of all ComponentCollections is returned.

calculate_width(Q=None)

Calculate the half-width at half-maximum (HWHM) for the diffusion model.

Parameters:

Name	Type	Description	Default
Q	Q_type | None	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	HWHM values in the unit of the model (e.g., meV).

calculate_EISF(Q=None)

Calculate the Elastic Incoherent Structure Factor (EISF) for the Brownian translational diffusion model.

Parameters:

Name	Type	Description	Default
Q	Q_type | None	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	EISF values (dimensionless).

calculate_QISF(Q=None)

Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).

Parameters:

Name	Type	Description	Default
Q	Q_type | None	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	QISF values (dimensionless).

create_component_collections()

Create ComponentCollection components for the Brownian translational diffusion model at given Q values.

Returns:

Type	Description
list[ComponentCollection]	List of ComponentCollections with Lorentzian components for each Q value. Each Lorentzian has a width given by \(D*Q^2\) and an area given by the scale parameter multiplied by the QISF (which is 1 for this model).

__repr__()

String representation of the BrownianTranslationalDiffusion model.

Returns:

Type	Description
str	String representation of the BrownianTranslationalDiffusion model.

DeltaLorentz(scale=1.0, mean_u_squared=0.0, A_0=1.0, lorentzian_width=1.0, allow_Q_variation=None, Q=None, unit='meV', name='DeltaLorentz', display_name=None, lorentzian_name='Lorentzian', lorentzian_display_name=None, delta_name='Delta function', delta_display_name=None, unique_name=None)

Model of Delta function and Lorentzian with intensities given by the Debye-Waller factor. $$ I = K \exp \left( \frac{-\langle u^2 \rangle Q^2}{3} \right)[A_0 \delta(E) + (A_1) L(E, \Gamma)] $$,

where \(K\) is the scale factor, \(\langle u^2 \rangle\) is the mean square displacement, \(Q\) is the scattering vector, \(A_0\) and \(A_1\) are the relative amplitudes of the delta function and Lorentzian, respectively, with the constraint that \(A_0+A_1=1\), and \(L(E, \Gamma)\) is the Lorentzian function with width \(\Gamma\). \(A_0\), \(A_1\) and the width of the Lorentzian can be the same at all \(Q\) or be allowed to vary with \(Q\).

Examples:

>>> Q = np.linspace(0.5, 2, 7)
>>> energy = np.linspace(-2, 2, 501)
>>> scale = 1.0
>>> mean_u_squared = 0.02
>>> A_0 = 0.7
>>> lorentzian_width = 1.0
>>> model = DeltaLorentz(
...     display_name='DiffusionModel',
...     scale=scale,
...     mean_u_squared=mean_u_squared,
...     A_0=A_0,
...     lorentzian_width=lorentzian_width,
...     allow_Q_variation={'A_0': True, 'lorentzian_width': True},
...     Q=Q,
... )

See also the tutorials.

Parameters:

Name	Type	Description	Default
scale	Numeric	Scale factor for the diffusion model. Must be a non-negative number.	1.0
mean_u_squared	Numeric	Mean square displacement in angstrom^2.	0.0
A_0	Numeric	Amplitude of the delta function.	1.0
lorentzian_width	Numeric	Width of the Lorentzian function.	1.0
allow_Q_variation	dict | None	Dict describing whether to allow Q variation of A_0 and the Lorentzian width. The dict can have the keys "A_0" and/or "lorentzian_width", with boolean values indicating whether to allow Q-dependence for each parameter. If None, no Q-dependence will be allowed.	None
Q	Q_type | None	Q values for the model. If None, Q is not set.	None
unit	str | sc.Unit	Unit of the diffusion model. Must be convertible to meV.	'meV'
name	str	Name of the diffusion model.	'DeltaLorentz'
display_name	str | None	Display name of the diffusion model.	None
lorentzian_name	str	Name of the Lorentzian component. If None, it will be set to the name of the diffusion model.	'Lorentzian'
lorentzian_display_name	str | None	Display name of the Lorentzian component. If None, it will be set to the display name of the diffusion model.	None
delta_name	str	Name of the delta function component.	'Delta function'
delta_display_name	str | None	Display name of the delta function component. If None, it will be set to the display name of the delta function component.	None
unique_name	str | None	Unique name of the diffusion model. If None, a unique name will be generated. By default, None.	None

Raises:

Type	Description
TypeError	If delta_name is not a string or if delta_display_name is not a string or None.

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_parameters	Get all Parameters from the diffusion model.
get_fittable_parameters	Get all fittable Parameters from the diffusion model.
get_free_parameters	Get all free Parameters from the diffusion model.
get_fit_parameters	Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
get_component_collections	Get the ComponentCollection at the given Q index.
calculate_width	Calculate the half-width at half-maximum (HWHM) for the diffusion model. If the width is
calculate_EISF	Calculate the Elastic Incoherent Structure Factor (EISF) for the diffusion model.
calculate_QISF	Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).
create_component_collections	Create ComponentCollections for the DeltaLorentz model at given Q values.
get_global_variables	Get all global variables from the diffusion model.
get_independent_variables	Get the independent variables from the diffusion model. If Q_index is provided, only the
get_all_variables	Get a list of all variables (Parameters and Descriptors) in the model.
__repr__	String representation of the DeltaLorentz model.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
scale	Parameter	Get the scale parameter of the diffusion model.
Q	np.ndarray | None	Get the Q values of the SampleModel.
lorentzian_name	str	Get the name of the Lorentzian component.
lorentzian_display_name	str | None	Get the display name of the Lorentzian component.
mean_u_squared	Parameter	Get the mean square displacement parameter.
A_0	Parameter	Get the amplitude of the delta function.
A_1	Parameter	Get the amplitude of the Lorentzian function.
lorentzian_width	Parameter	Get the width of the Lorentzian function.
delta_name	str	Get the name of the delta function component.
delta_display_name	str	Get the display name of the delta function component.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

scale property writable

Get the scale parameter of the diffusion model.

Returns:

Type	Description
Parameter	Scale parameter of the diffusion model.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

lorentzian_name property writable

Get the name of the Lorentzian component.

Returns:

Type	Description
str	Name of the Lorentzian component.

lorentzian_display_name property writable

Get the display name of the Lorentzian component.

Returns:

Type	Description
str | None	Display name of the Lorentzian component, or None if not set.

mean_u_squared property writable

Get the mean square displacement parameter.

Returns:

Type	Description
Parameter	Mean square displacement in angstrom^2.

A_0 property writable

Get the amplitude of the delta function.

Returns:

Type	Description
Parameter	Amplitude of the delta function.

A_1 property writable

Get the amplitude of the Lorentzian function.

Returns:

Type	Description
Parameter	Amplitude of the Lorentzian function.

lorentzian_width property writable

Get the width of the Lorentzian function.

Returns:

Type	Description
Parameter	Width of the Lorentzian function.

delta_name property writable

Get the name of the delta function component.

Returns:

Type	Description
str	Name of the delta function component.

delta_display_name property writable

Get the display name of the delta function component.

Returns:

Type	Description
str	Display name of the delta function component.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_parameters(Q_index=None)

Get all Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get parameters from. If None, all parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

get_fittable_parameters(Q_index=None)

Get all fittable Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fittable parameters from. If None, all fittable parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fittable Parameters from the diffusion model.

get_free_parameters(Q_index=None)

Get all free Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get free parameters from. If None, all free parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all free Parameters from the diffusion model.

get_fit_parameters(Q_index=None)

Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fit parameters from. If None, all fit parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fit Parameters from the diffusion model.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

get_component_collections(Q_index=None)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the desired ComponentCollection. If None, all ComponentCollections are returned.	None

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection | list[ComponentCollection]	The ComponentCollection at the specified Q index. If Q_index is None, a list of all ComponentCollections is returned.

calculate_width(Q=None)

Calculate the half-width at half-maximum (HWHM) for the diffusion model. If the width is allowed to vary with Q then the Q stored in the model is used and the input is ignored. If the width is not allowed to vary then the same width is returned for all Q values.

Parameters:

Name	Type	Description	Default
Q	Q_type	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	HWHM values in the unit of the model (e.g., meV).

calculate_EISF(Q=None)

Calculate the Elastic Incoherent Structure Factor (EISF) for the diffusion model.

Parameters:

Name	Type	Description	Default
Q	Q_type	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	EISF values (dimensionless).

calculate_QISF(Q=None)

Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).

Parameters:

Name	Type	Description	Default
Q	Q_type	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	QISF values (dimensionless).

create_component_collections()

Create ComponentCollections for the DeltaLorentz model at given Q values.

Returns:

Type	Description
list[ComponentCollection]	List of ComponentCollections with Lorentzian and delta function components for each Q value.

get_global_variables()

Get all global variables from the diffusion model.

Returns:

Type	Description
list[Parameter]	A list of all global variables from the diffusion model.

get_independent_variables(Q_index=None)

Get the independent variables from the diffusion model. If Q_index is provided, only the independent variables for the specified Q value will be returned. If Q_index is None, independent variables for all Q values will be returned.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value for which to get the independent variables. If None, independent variables for all Q values will be included.	None

Returns:

Type	Description
list[Parameter]	List of independent variables in the model.

Raises:

Type	Description
ValueError	If Q_index is not None and is not a valid index for the Q values in the model.

get_all_variables(Q_index=None)

Get a list of all variables (Parameters and Descriptors) in the model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value for which to get the variables. If None, variables for all Q values will be included.	None

Returns:

Type	Description
list[DescriptorNumber]	List of all variables in the model.

Raises:

Type	Description
ValueError	If Q_index is not None and is not a valid index for the Q values in the model.

__repr__()

String representation of the DeltaLorentz model.

Returns:

Type	Description
str	String representation of the DeltaLorentz model.

JumpTranslationalDiffusion(scale=1.0, diffusion_coefficient=1.0, relaxation_time=1.0, Q=None, unit='meV', name='JumpTranslationalDiffusion', display_name='JumpTranslationalDiffusion', lorentzian_name=None, lorentzian_display_name=None, unique_name=None)

Model of Jump translational diffusion.

The model consists of a Lorentzian function for each Q-value, where the width is given by

\[ \Gamma(Q) = \frac{Q^2}{1+D t Q^2}. \]

where \(D\) is the diffusion coefficient and \(t\) is the relaxation time. Q is assumed to have units of 1/angstrom. Creates ComponentCollections with Lorentzian components for given Q-values.

Examples:

>>> Q = np.linspace(0.5, 2, 7)
>>> energy = np.linspace(-2, 2, 501)
>>> scale = 1.0
>>> diffusion_coefficient = 2.4e-9  # m^2/s
>>> relaxation_time = 1.0  # ps
>>> diffusion_model = JumpTranslationalDiffusion(
...     scale=scale,
...     diffusion_coefficient=diffusion_coefficient,
...     relaxation_time=relaxation_time,
...     Q=Q,
... )
>>> component_collections = diffusion_model.create_component_collections()

See also the tutorials..

Parameters:

Name	Type	Description	Default
scale	Numeric	Scale factor for the diffusion model. Must be a non-negative number.	1.0
diffusion_coefficient	Numeric	Diffusion coefficient D in m^2/s.	1.0
relaxation_time	Numeric	Relaxation time t in ps.	1.0
Q	Q_type | None	Q values for the model. If None, Q is not set.	None
unit	str | sc.Unit	Unit of the diffusion model. Must be convertible to meV.	'meV'
name	str	Name of the diffusion model.	'JumpTranslationalDiffusion'
display_name	str | None	Display name of the diffusion model.	'JumpTranslationalDiffusion'
lorentzian_name	str | None	Name of the Lorentzian component. If None, it will be set to the name of the diffusion model with '_Lorentzian' appended. By default, None.	None
lorentzian_display_name	str | None	Display name of the Lorentzian component. If None, it will be set to the display name of the diffusion model with '_Lorentzian' appended. By default, None	None
unique_name	str | None	Unique name of the diffusion model. If None, a unique name will be generated. By default, None.	None

Raises:

Type	Description
TypeError	If scale, diffusion_coefficient, or relaxation_time are not numbers.
ValueError	If scale, diffusion_coefficient, or relaxation_time are negative.

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all variables from the diffusion model.
get_all_parameters	Get all Parameters from the diffusion model.
get_fittable_parameters	Get all fittable Parameters from the diffusion model.
get_free_parameters	Get all free Parameters from the diffusion model.
get_fit_parameters	Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
get_global_variables	Get all global variables from the diffusion model.
get_independent_variables	Get the independent variables from the diffusion model. If Q_index is provided, only the
get_component_collections	Get the ComponentCollection at the given Q index.
calculate_width	Calculate the half-width at half-maximum (HWHM) for the diffusion model. $\Gamma(Q) =
calculate_EISF	Calculate the Elastic Incoherent Structure Factor (EISF).
calculate_QISF	Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).
create_component_collections	Create ComponentCollection components for the diffusion model at given Q values.
__repr__	String representation of the JumpTranslationalDiffusion model.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
scale	Parameter	Get the scale parameter of the diffusion model.
Q	np.ndarray | None	Get the Q values of the SampleModel.
lorentzian_name	str	Get the name of the Lorentzian component.
lorentzian_display_name	str | None	Get the display name of the Lorentzian component.
diffusion_coefficient	Parameter	Get the diffusion coefficient parameter D.
relaxation_time	Parameter	Get the relaxation time parameter t.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

scale property writable

Get the scale parameter of the diffusion model.

Returns:

Type	Description
Parameter	Scale parameter of the diffusion model.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

lorentzian_name property writable

Get the name of the Lorentzian component.

Returns:

Type	Description
str	Name of the Lorentzian component.

lorentzian_display_name property writable

Get the display name of the Lorentzian component.

Returns:

Type	Description
str | None	Display name of the Lorentzian component, or None if not set.

diffusion_coefficient property writable

Get the diffusion coefficient parameter D.

Returns:

Type	Description
Parameter	Diffusion coefficient D.

relaxation_time property writable

Get the relaxation time parameter t.

Returns:

Type	Description
Parameter	Relaxation time t in ps.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables(Q_index=None)

Get all variables from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get variables from. If None, all variables from all ComponentCollections are returned, in addition to the global variables.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

Raises:

Type	Description
ValueError	If Q_index is out of bounds for the number of ComponentCollections.

get_all_parameters(Q_index=None)

Get all Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get parameters from. If None, all parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

get_fittable_parameters(Q_index=None)

Get all fittable Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fittable parameters from. If None, all fittable parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fittable Parameters from the diffusion model.

get_free_parameters(Q_index=None)

Get all free Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get free parameters from. If None, all free parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all free Parameters from the diffusion model.

get_fit_parameters(Q_index=None)

Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fit parameters from. If None, all fit parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fit Parameters from the diffusion model.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

get_global_variables()

Get all global variables from the diffusion model.

Returns:

Type	Description
list[Parameter]	A list of all global variables from the diffusion model.

get_independent_variables(Q_index=None)

Get the independent variables from the diffusion model. If Q_index is provided, only the independent variables for the specified Q value will be returned. If Q_index is None, independent variables for all Q values will be returned. These are variables that are not global but also not part of the component collections.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value for which to get the independent variables. If None, independent variables for all Q values will be included.	None

Returns:

Type	Description
list[Parameter]	List of independent variables in the model.

Raises:

Type	Description
ValueError	If Q_index is not None and is not a valid index for the Q values in the model.

get_component_collections(Q_index=None)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the desired ComponentCollection. If None, all ComponentCollections are returned.	None

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection | list[ComponentCollection]	The ComponentCollection at the specified Q index. If Q_index is None, a list of all ComponentCollections is returned.

calculate_width(Q=None)

Calculate the half-width at half-maximum (HWHM) for the diffusion model. \(\Gamma(Q) = Q^2/(1+D t Q^2)\), where \(D\) is the diffusion coefficient and \(t\) is the relaxation time.

Parameters:

Name	Type	Description	Default
Q	Q_type | None	Scattering vector in 1/angstrom. Can be a single value or an array of values. If None, Q values stored in the model are used.	None

Returns:

Type	Description
np.ndarray	HWHM values in the unit of the model (e.g., meV).

calculate_EISF(Q)

Calculate the Elastic Incoherent Structure Factor (EISF).

Parameters:

Name	Type	Description	Default
Q	Q_type	Scattering vector in 1/angstrom. Can be a single value or an array of values.	required

Returns:

Type	Description
np.ndarray	EISF values (dimensionless).

calculate_QISF(Q)

Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).

Parameters:

Name	Type	Description	Default
Q	Q_type	Scattering vector in 1/angstrom. Can be a single value or an array of values.	required

Returns:

Type	Description
np.ndarray	QISF values (dimensionless).

create_component_collections()

Create ComponentCollection components for the diffusion model at given Q values.

TypeError If component_display_name is not a string. If component_name is not a string.

Returns:

Type	Description
list[ComponentCollection]	List of ComponentCollections with Jump Diffusion Lorentzian components.

__repr__()

String representation of the JumpTranslationalDiffusion model.

Returns:

Type	Description
str	String representation of the JumpTranslationalDiffusion model.

InstrumentModel(display_name='MyInstrumentModel', unique_name=None, Q=None, resolution_model=None, background_model=None, energy_offset=None, unit='meV')

InstrumentModel represents a model of the instrument in an experiment at various Q.

It can contain a model of the resolution function for convolutions, of the background and an offset in the energy axis.

Parameters:

Name	Type	Description	Default
display_name	str	The display name of the InstrumentModel.	'MyInstrumentModel'
unique_name	str | None	The unique name of the InstrumentModel.	None
Q	Q_type | None	The Q values where the instrument is modelled.	None
resolution_model	ResolutionModel | SampleModel | None	The resolution model of the instrument. If a SampleModel it will be converted to a ResolutionModel. If None, an empty resolution model is created and no resolution convolution is carried out.	None
background_model	BackgroundModel | None	The background model of the instrument. If None, an empty background model is created, and the background evaluates to 0.	None
energy_offset	Numeric | None	Template energy offset of the instrument. Will be copied to each Q value. If None, the energy offset will be 0.	None
unit	str | sc.Unit	The unit of the energy axis.	'meV'

Raises:

Type	Description
TypeError	If resolution_model is not a ResolutionModel or None, or if background_model is not a BackgroundModel or None, or if energy_offset is not a number or None.

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object from a full encoded
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
clear_Q	Clear the Q values of the InstrumentModel and any associated ResolutionModel and
convert_unit	Convert the unit of the InstrumentModel.
get_all_variables	Get all variables in the InstrumentModel.
fix_resolution_parameters	Fix all parameters in the resolution model.
free_resolution_parameters	Free all parameters in the resolution model.
normalize_resolution	Normalize the resolution model to have area 1.
get_energy_offset	Get the energy offset Parameter at a specific Q index.
fix_energy_offset	Fix energy offset parameters.
free_energy_offset	Free energy offset parameters.
__repr__	Return a string representation of the InstrumentModel.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
resolution_model	ResolutionModel	Get the resolution model of the instrument.
background_model	BackgroundModel	Get the background model of the instrument.
Q	np.ndarray | None	Get the Q values of the InstrumentModel.
unit	str | sc.Unit	Get the unit of the InstrumentModel.
energy_offset	Parameter	Get the energy offset template parameter of the instrument model.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

resolution_model property writable

Get the resolution model of the instrument.

Returns:

Type	Description
ResolutionModel	The resolution model of the instrument.

background_model property writable

Get the background model of the instrument.

Returns:

Type	Description
BackgroundModel	The background model of the instrument.

Q property writable

Get the Q values of the InstrumentModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the InstrumentModel, or None if not set.

unit property writable

Get the unit of the InstrumentModel.

Returns:

Type	Description
str | sc.Unit	The unit of the InstrumentModel.

energy_offset property writable

Get the energy offset template parameter of the instrument model.

Returns:

Type	Description
Parameter	The energy offset template parameter of the instrument model.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

clear_Q(confirm=False)

Clear the Q values of the InstrumentModel and any associated ResolutionModel and BackgroundModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

convert_unit(unit_str)

Convert the unit of the InstrumentModel.

Parameters:

Name	Type	Description	Default
unit_str	str | sc.Unit	The unit to convert to.	required

Raises:

Type	Description
ValueError	If unit_str is not a valid unit string or scipp Unit.

get_all_variables(Q_index=None)

Get all variables in the InstrumentModel.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value to get variables for. If None, get variables for all Q values.	None

Raises:

Type	Description
TypeError	If Q_index is not an int or None.
IndexError	If Q_index is out of bounds for the Q values in the InstrumentModel.

Returns:

Type	Description
list[Parameter]	A list of all variables in the InstrumentModel. If Q_index is specified, only variables from the ComponentCollection at the given Q index are included. Otherwise, all variables in the InstrumentModel are included.

fix_resolution_parameters()

Fix all parameters in the resolution model.

free_resolution_parameters()

Free all parameters in the resolution model.

normalize_resolution()

Normalize the resolution model to have area 1.

get_energy_offset(Q_index=None)

Get the energy offset Parameter at a specific Q index.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value to get the energy offset for. If None, get the energy offset for all Q values.	None

Raises:

Type	Description
ValueError	If no Q values are set in the InstrumentModel.
IndexError	If Q_index is out of bounds.
TypeError	If Q_index is not an int or None.

Returns:

Type	Description
Parameter | list[Parameter]	The energy offset Parameter at the specified Q index, or a list of Parameters if Q_index is None.

fix_energy_offset(Q_index=None)

Fix energy offset parameters.

If Q_index is specified, only fix the energy offset for that Q value. If Q_index is None, fix energy offsets for all Q values.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value to fix the energy offset for. If None, fix energy offsets for all Q values.	None

free_energy_offset(Q_index=None)

Free energy offset parameters.

If Q_index is specified, only free the energy offset for that Q value. If Q_index is None, free energy offsets for all Q values.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value to free the energy offset for. If None, free energy offsets for all Q values.	None

__repr__()

Return a string representation of the InstrumentModel.

Returns:

Type	Description
str	A string representation of the InstrumentModel.

ResolutionModel(display_name='MyResolutionModel', unique_name=None, unit='meV', components=None, Q=None)

ResolutionModel represents a model of the instrment resolution in an experiment at various Q.

Parameters:

Name	Type	Description	Default
display_name	str	Display name of the model.	'MyResolutionModel'
unique_name	str | None	Unique name of the model. If None, a unique name will be generated.	None
unit	str | sc.Unit	Unit of the model.	'meV'
components	ModelComponent | ComponentCollection | None	Template components of the model. If None, no components are added. These components are copied into ComponentCollections for each Q value.	None
Q	Q_type | None	Q values for the model. If None, Q is not set.	None

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
__repr__	Return a string representation of the ModelBase.
get_all_variables	Get all Parameters and Descriptors from all ComponentCollections in the ModelBase.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
evaluate	Evaluate the sample model at all Q for the given x values.
remove_component	Remove a ModelComponent from the SampleModel by its name.
clear_components	Clear all ModelComponents from the SampleModel.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
convert_unit	Convert the unit of the ComponentCollection and all its components.
fix_all_parameters	Fix all Parameters in all ComponentCollections.
free_all_parameters	Free all Parameters in all ComponentCollections.
get_component_collection	Get the ComponentCollection at the given Q index.
normalize_area	Normalize the area of the model across all Q values.
append_component	Append a component to the ResolutionModel.
from_sample_model	Create a ResolutionModel from a SampleModel.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
components	list[ModelComponent]	Get the components of the SampleModel.
Q	np.ndarray | None	Get the Q values of the SampleModel.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

components property writable

Get the components of the SampleModel.

Returns:

Type	Description
list[ModelComponent]	The components of the SampleModel.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

__repr__()

Return a string representation of the ModelBase.

Returns:

Type	Description
str	A string representation of the ModelBase.

get_all_variables(Q_index=None)

Get all Parameters and Descriptors from all ComponentCollections in the ModelBase. Parameters Ignores the Parameters and Descriptors in self._components as these are just templates.

Parameters:

Name	Type	Description	Default
Q_index	int | None	If None, get variables for all ComponentCollections. If int, get variables for the ComponentCollection at this index.	None

Raises:

Type	Description
TypeError	If Q_index is not an int or None.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
list[Parameter]	A list of all Parameters and Descriptors from the ComponentCollections in the ModelBase.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

evaluate(x)

Evaluate the sample model at all Q for the given x values.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	Energy axis values to evaluate the model at. If a scipp Variable or DataArray is provided, the unit of the model will be converted to match the unit of x for evaluation, and the result will be returned in the same unit as x.	required

Raises:

Type	Description
ValueError	If there are no components in the model to evaluate.

Returns:

Type	Description
list[np.ndarray]	A list of numpy arrays containing the evaluated model values for each Q. The length of the list will match the number of Q values in the model.

remove_component(name)

Remove a ModelComponent from the SampleModel by its name.

Parameters:

Name	Type	Description	Default
name	str	The name of the ModelComponent to remove.	required

clear_components()

Clear all ModelComponents from the SampleModel.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

convert_unit(unit)

Convert the unit of the ComponentCollection and all its components.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a string or sc.Unit.
Exception	If the provided unit is not compatible with the current unit.

fix_all_parameters()

Fix all Parameters in all ComponentCollections.

free_all_parameters()

Free all Parameters in all ComponentCollections.

get_component_collection(Q_index)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int	The index of the desired ComponentCollection.	required

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection	The ComponentCollection at the.

normalize_area()

Normalize the area of the model across all Q values.

append_component(component)

Append a component to the ResolutionModel.

Does not allow DeltaFunction or Polynomial components, as these are not physical resolution components.

Parameters:

Name	Type	Description	Default
component	ModelComponent | ComponentCollection	Component(s) to append.	required

Raises:

Type	Description
TypeError	If the component is a DeltaFunction or Polynomial.

from_sample_model(sample_model, normalize_area=True, fix_parameters=True) classmethod

Create a ResolutionModel from a SampleModel.

Parameters:

Name	Type	Description	Default
sample_model	SampleModel	SampleModel to create the ResolutionModel from.	required
normalize_area	bool	Whether to normalize the components in the ResolutionModel to have area 1.	True
fix_parameters	bool	Whether to fix the parameters in the ResolutionModel.	True

Returns:

Type	Description
ResolutionModel	ResolutionModel created from the SampleModel.

Raises:

Type	Description
TypeError	If sample_model is not a SampleModel, or if normalize_area or fix_parameters are not bool.

SampleModel(display_name='MySampleModel', unique_name=None, unit='meV', components=None, Q=None, diffusion_models=None, temperature=None, temperature_unit='K', detailed_balance_settings=None)

SampleModel represents a model of a sample with components and diffusion models, parameterized by Q and optionally temperature. Generates ComponentCollections for each Q value, combining components from the base model and diffusion models.

Applies detailed balancing based on temperature if provided.

Parameters:

Name	Type	Description	Default
display_name	str	Display name of the model.	'MySampleModel'
unique_name	str | None	Unique name of the model. If None, a unique name will be generated.	None
unit	str | sc.Unit	Unit of the model. If None,.	'meV'
components	ModelComponent | ComponentCollection | None	Template components of the model. If None, no components are added. These components are copied into ComponentCollections for each Q value.	None
Q	Q_type | None	Q values for the model. If None, Q is not set.	None
diffusion_models	DiffusionModelBase | list[DiffusionModelBase] | None	Diffusion models to include in the SampleModel. If None, no diffusion models are added.	None
temperature	float | None	Temperature for detailed balancing. If None, no detailed balancing is applied. By default, None.	None
temperature_unit	str | sc.Unit	Unit of the temperature.	'K'
detailed_balance_settings	DetailedBalanceSettings | None	Settings for detailed balancing.	None

Raises:

Type	Description
TypeError	If diffusion_models is not a DiffusionModelBase, a list of DiffusionModelBase, or None, or if temperature is not a number or None, or if detailed_balance_settings is not a DetailedBalanceSettings instance.
ValueError	If temperature is negative.

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
append_component	Append a ModelComponent or ComponentCollection to the SampleModel.
remove_component	Remove a ModelComponent from the SampleModel by its name.
clear_components	Clear all ModelComponents from the SampleModel.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
convert_unit	Convert the unit of the ComponentCollection and all its components.
fix_all_parameters	Fix all Parameters in all ComponentCollections.
free_all_parameters	Free all Parameters in all ComponentCollections.
get_component_collection	Get the ComponentCollection at the given Q index.
normalize_area	Normalize the area of the model across all Q values.
append_diffusion_model	Append a DiffusionModel to the SampleModel.
remove_diffusion_model	Remove a DiffusionModel from the SampleModel by name.
clear_diffusion_models	Clear all DiffusionModels from the SampleModel.
convert_temperature_unit	Convert the unit of the temperature Parameter.
evaluate	Evaluate the sample model at all Q for the given x values.
get_all_variables	Get all Parameters and Descriptors from all ComponentCollections in the SampleModel.
__repr__	Return a string representation of the SampleModel.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
components	list[ModelComponent]	Get the components of the SampleModel.
Q	np.ndarray | None	Get the Q values of the SampleModel.
diffusion_models	list[DiffusionModelBase]	Get the diffusion models of the SampleModel.
temperature	Parameter | None	Get the temperature of the SampleModel.
temperature_unit	str | sc.Unit	Get the temperature unit of the SampleModel.
normalize_detailed_balance	bool	Get whether to divide the detailed balance factor by temperature.
use_detailed_balance	bool	Get whether to apply detailed balance to the model.
detailed_balance_settings	DetailedBalanceSettings	Get the DetailedBalanceSettings of the SampleModel.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

components property writable

Get the components of the SampleModel.

Returns:

Type	Description
list[ModelComponent]	The components of the SampleModel.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

diffusion_models property writable

Get the diffusion models of the SampleModel.

Returns:

Type	Description
list[DiffusionModelBase]	The diffusion models of the SampleModel.

temperature property writable

Get the temperature of the SampleModel.

Returns:

Type	Description
Parameter | None	The temperature Parameter of the SampleModel, or None if not set.

temperature_unit property writable

Get the temperature unit of the SampleModel.

Returns:

Type	Description
str | sc.Unit	The unit of the temperature Parameter.

normalize_detailed_balance property writable

Get whether to divide the detailed balance factor by temperature.

Returns:

Type	Description
bool	True if the detailed balance factor is divided by temperature, False otherwise.

use_detailed_balance property writable

Get whether to apply detailed balance to the model.

Returns:

Type	Description
bool	True if detailed balance is applied, False otherwise.

detailed_balance_settings property writable

Get the DetailedBalanceSettings of the SampleModel.

Returns:

Type	Description
DetailedBalanceSettings	The DetailedBalanceSettings of the SampleModel.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

append_component(component)

Append a ModelComponent or ComponentCollection to the SampleModel.

Parameters:

Name	Type	Description	Default
component	ModelComponent | ComponentCollection	The ModelComponent or ComponentCollection to append.	required

remove_component(name)

Remove a ModelComponent from the SampleModel by its name.

Parameters:

Name	Type	Description	Default
name	str	The name of the ModelComponent to remove.	required

clear_components()

Clear all ModelComponents from the SampleModel.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

convert_unit(unit)

Convert the unit of the ComponentCollection and all its components.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a string or sc.Unit.
Exception	If the provided unit is not compatible with the current unit.

fix_all_parameters()

Fix all Parameters in all ComponentCollections.

free_all_parameters()

Free all Parameters in all ComponentCollections.

get_component_collection(Q_index)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int	The index of the desired ComponentCollection.	required

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection	The ComponentCollection at the.

normalize_area()

Normalize the area of the model across all Q values.

append_diffusion_model(diffusion_model)

Append a DiffusionModel to the SampleModel.

Parameters:

Name	Type	Description	Default
diffusion_model	DiffusionModelBase	The DiffusionModel to append.	required

Raises:

Type	Description
TypeError	If the diffusion_model is not a DiffusionModelBase.

remove_diffusion_model(name)

Remove a DiffusionModel from the SampleModel by name.

Parameters:

Name	Type	Description	Default
name	str	The name of the DiffusionModel to remove.	required

Raises:

Type	Description
ValueError	If no DiffusionModel with the given name is found.

clear_diffusion_models()

Clear all DiffusionModels from the SampleModel.

convert_temperature_unit(unit)

Convert the unit of the temperature Parameter.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The unit to convert the temperature Parameter to.	required

Raises:

Type	Description
ValueError	If temperature is not set or conversion fails.
Exception	If the provided unit is invalid or cannot be converted.

evaluate(x)

Evaluate the sample model at all Q for the given x values.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values to evaluate the model at. Can be a number, list, numpy array, scipp Variable, or scipp DataArray.	required

Returns:

Type	Description
list[np.ndarray]	List of evaluated model values for each Q.

get_all_variables(Q_index=None)

Get all Parameters and Descriptors from all ComponentCollections in the SampleModel.

Also includes temperature if set and all variables from diffusion models. Ignores the Parameters and Descriptors in self._components as these are just templates.

Parameters:

Name	Type	Description	Default
Q_index	int | None	If specified, only get variables from the ComponentCollection at the given Q index. If None, get variables from all ComponentCollections.	None

Returns:

Type	Description
list[Parameter]	List of all Parameters and Descriptors, including temperature if set and all variables from diffusion models.

__repr__()

Return a string representation of the SampleModel.

Returns:

Type	Description
str	A string representation of the SampleModel.

Modules

background_model

Classes:

Name	Description
BackgroundModel	BackgroundModel represents a model of the background in an experiment at various Q.

Classes

BackgroundModel(display_name='MyBackgroundModel', unique_name=None, unit='meV', components=None, Q=None)

BackgroundModel represents a model of the background in an experiment at various Q.

Parameters:

Name	Type	Description	Default
display_name	str | None	Display name of the model.	'MyBackgroundModel'
unique_name	str | None	Unique name of the model. If None, a unique name will be generated.	None
unit	str | sc.Unit	Unit of the model.	'meV'
components	ModelComponent | ComponentCollection | None	Template components of the model. If None, no components are added. These components are copied into ComponentCollections for each Q value.	None
Q	Q_type | None	Q values for the model. If None, Q is not set.	None

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
__repr__	Return a string representation of the ModelBase.
get_all_variables	Get all Parameters and Descriptors from all ComponentCollections in the ModelBase.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
evaluate	Evaluate the sample model at all Q for the given x values.
append_component	Append a ModelComponent or ComponentCollection to the SampleModel.
remove_component	Remove a ModelComponent from the SampleModel by its name.
clear_components	Clear all ModelComponents from the SampleModel.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
convert_unit	Convert the unit of the ComponentCollection and all its components.
fix_all_parameters	Fix all Parameters in all ComponentCollections.
free_all_parameters	Free all Parameters in all ComponentCollections.
get_component_collection	Get the ComponentCollection at the given Q index.
normalize_area	Normalize the area of the model across all Q values.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
components	list[ModelComponent]	Get the components of the SampleModel.
Q	np.ndarray | None	Get the Q values of the SampleModel.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

components property writable

Get the components of the SampleModel.

Returns:

Type	Description
list[ModelComponent]	The components of the SampleModel.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

__repr__()

Return a string representation of the ModelBase.

Returns:

Type	Description
str	A string representation of the ModelBase.

get_all_variables(Q_index=None)

Get all Parameters and Descriptors from all ComponentCollections in the ModelBase. Parameters Ignores the Parameters and Descriptors in self._components as these are just templates.

Parameters:

Name	Type	Description	Default
Q_index	int | None	If None, get variables for all ComponentCollections. If int, get variables for the ComponentCollection at this index.	None

Raises:

Type	Description
TypeError	If Q_index is not an int or None.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
list[Parameter]	A list of all Parameters and Descriptors from the ComponentCollections in the ModelBase.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

evaluate(x)

Evaluate the sample model at all Q for the given x values.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	Energy axis values to evaluate the model at. If a scipp Variable or DataArray is provided, the unit of the model will be converted to match the unit of x for evaluation, and the result will be returned in the same unit as x.	required

Raises:

Type	Description
ValueError	If there are no components in the model to evaluate.

Returns:

Type	Description
list[np.ndarray]	A list of numpy arrays containing the evaluated model values for each Q. The length of the list will match the number of Q values in the model.

append_component(component)

Append a ModelComponent or ComponentCollection to the SampleModel.

Parameters:

Name	Type	Description	Default
component	ModelComponent | ComponentCollection	The ModelComponent or ComponentCollection to append.	required

remove_component(name)

Remove a ModelComponent from the SampleModel by its name.

Parameters:

Name	Type	Description	Default
name	str	The name of the ModelComponent to remove.	required

clear_components()

Clear all ModelComponents from the SampleModel.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

convert_unit(unit)

Convert the unit of the ComponentCollection and all its components.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a string or sc.Unit.
Exception	If the provided unit is not compatible with the current unit.

fix_all_parameters()

Fix all Parameters in all ComponentCollections.

free_all_parameters()

Free all Parameters in all ComponentCollections.

get_component_collection(Q_index)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int	The index of the desired ComponentCollection.	required

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection	The ComponentCollection at the.

normalize_area()

Normalize the area of the model across all Q values.

component_collection

Classes:

Name	Description
ComponentCollection	Collection of model components.

Classes

ComponentCollection(components=None, unit='meV', name='ComponentCollection', display_name=None, unique_name=None)

Collection of model components.

Examples:

Create a ComponentCollection with two components:

>>> import easydynamics.sample_model as sm
>>> component1 = sm.Gaussian(name='Gaussian1', area=1.0, width=1.0)
>>> component2 = sm.Lorentzian(name='Lorentzian1', area=2.0, width=0.5)
>>> collection = sm.ComponentCollection(components=[component1, component2])

Append a component to the collection:

>>> component3 = sm.Gaussian(name='Gaussian2', area=0.5, width=0.8)
>>> collection.append(component3)

Evaluate the collection at a given energy axis:

>>> import numpy as np
>>> x = np.linspace(-5, 5, 100)
>>> values = collection.evaluate(x)

Remove a component by name:

>>> collection.remove('Gaussian1')

List component names:

>>> collection.list_component_names()
['Lorentzian1', 'Gaussian2']

Parameters:

Name	Type	Description	Default
components	ModelComponent | list[ModelComponent] | None	Initial model components to add to the ComponentCollection.	None
unit	str | sc.Unit	Unit of the collection.	'meV'
name	str	Name of the collection.	'ComponentCollection'
display_name	str | None	Display name of the collection.	None
unique_name	str | None	Unique name of the collection.	None

Raises:

Type	Description
TypeError	If components is not a list of ModelComponent.

Methods:

Name	Description
convert_unit	Convert the unit of the ComponentCollection and all its components.
append_component	Append a model component or the components from another ComponentCollection to this
list_component_names	List the names of all components in the model.
normalize_area	Normalize the areas of all components so they sum to 1.
get_all_variables	Get all parameters from the model component.
evaluate	Evaluate the sum of all components.
evaluate_component	Evaluate a single component by name.
fix_all_parameters	Fix all free parameters in the model.
free_all_parameters	Free all fixed parameters in the model.
__repr__	Return a string representation of the ComponentCollection.
__copy__	Create a deep copy of the ComponentCollection.
__dir__	This creates auto-completion and helps out in iPython
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
__getitem__	Get an item by index, slice, or unique_name.
__setitem__	Set an item at an index.
__delitem__	Delete an item by index, slice, or name.
__len__	Return the number of items in the collection.
insert	Insert an item into the list at a specific index.
sort	Sort the collection according to the given key function.
pop	Remove and return an item at a specific index or name.
append	Append an item to the end of the list.
get_names	Get a list of the names of all items in the list.
get_duplicate_names	Get a list of duplicate names in the list.

Attributes:

Name	Type	Description
is_empty	bool	Check if the ComponentCollection has no components.
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.

Attributes

is_empty property writable

Check if the ComponentCollection has no components.

Returns:

Type	Description
bool	True if the collection has no components, False otherwise.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

Functions

convert_unit(unit)

Convert the unit of the ComponentCollection and all its components.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The target unit to convert to.	required

Raises:

Type	Description
TypeError	If unit is not a string or sc.Unit.
Exception	If any component cannot be converted to the specified unit.

append_component(component)

Append a model component or the components from another ComponentCollection to this ComponentCollection.

Parameters:

Name	Type	Description	Default
component	ModelComponent | ComponentCollection	The component to append. If a ComponentCollection is provided, all of its components will be appended.	required

list_component_names()

List the names of all components in the model.

Returns:

Type	Description
list[str]	List of names of the components in the collection.

normalize_area()

Normalize the areas of all components so they sum to 1.

This is useful for convolutions.

Raises:

Type	Description
ValueError	If there are no components in the model or if the total area is zero or not finite, which would prevent normalization.

get_all_variables()

Get all parameters from the model component.

Returns:

Type	Description
list[DescriptorBase]	List of parameters in the component.

evaluate(x)

Evaluate the sum of all components.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	Energy axis.	required

Returns:

Type	Description
np.ndarray	Evaluated model values.

evaluate_component(x, name)

Evaluate a single component by name.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	Energy axis.	required
name	str	Component name.	required

Raises:

Type	Description
ValueError	If there are no components in the model.
TypeError	If name is not a string.
KeyError	If no component with the given name exists in the collection.

Returns:

Type	Description
np.ndarray	Evaluated values for the specified component.

fix_all_parameters()

Fix all free parameters in the model.

free_all_parameters()

Free all fixed parameters in the model.

__repr__()

Return a string representation of the ComponentCollection.

Returns:

Type	Description
str	String representation of the ComponentCollection.

__copy__()

Create a deep copy of the ComponentCollection.

Returns:

Type	Description
ComponentCollection	A deep copy of the ComponentCollection.

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

__getitem__(idx)

Get an item by index, slice, or unique_name.

Parameters:

Name	Type	Description	Default
idx	int | slice | str	Index, slice, or name of the item to get.	required

Returns:

Type	Description
ProtectedType_ | EasyDynamicsList[ProtectedType_]	The item at the specified index or name, or a new EasyDynamicsList if a slice is provided.

Raises:

Type	Description
TypeError	If idx is not an int, slice, or str.
KeyError	If idx is a str and no item with that name is found.
AmbiguousNameError	If idx is a str and multiple items with that name are found.

__setitem__(idx, value)

__setitem__(idx: int, value: ProtectedType_) -> None

__setitem__(
    idx: slice, value: Iterable[ProtectedType_]
) -> None

Set an item at an index.

:param idx: Index to set :param value: New value

__delitem__(idx)

Delete an item by index, slice, or name.

:param idx: Index, slice, or name of item to delete

__len__()

Return the number of items in the collection.

insert(index, value)

Insert an item into the list at a specific index.

Parameters:

Name	Type	Description	Default
index	int	The index at which to insert the item.	required
value	ProtectedType_	The item to insert. Must be an instance of one of the protected types.	required

sort(key=None, reverse=False)

Sort the collection according to the given key function.

:param key: Mapping function to sort by :param reverse: Whether to reverse the sort

pop(index=-1)

Remove and return an item at a specific index or name.

Parameters:

Name	Type	Description	Default
index	int | str	The index or name at which to pop the item.	-1

Returns:

Type	Description
ProtectedType_	The item that was popped.

Raises:

Type	Description
TypeError	If index is not an int or str.
KeyError	If index is a str and no item with that name is found.

append(value)

Append an item to the end of the list.

Parameters:

Name	Type	Description	Default
value	ProtectedType_	The item to append. Must be an instance of one of the protected types.	required

get_names()

Get a list of the names of all items in the list.

Returns:

Type	Description
list[str]	A list of the names of all items in the list.

get_duplicate_names()

Get a list of duplicate names in the list.

Returns:

Type	Description
list[str]	A list of duplicate names in the list.

components

Modules:

Name	Description
damped_harmonic_oscillator
delta_function
exponential
expression_component
gaussian
lorentzian
mixins
model_component
polynomial
voigt

Classes:

Name	Description
DampedHarmonicOscillator	Model of a Damped Harmonic Oscillator (DHO).
DeltaFunction	Delta function.
Exponential	Model of an exponential function.
ExpressionComponent	Model component defined by a symbolic expression.
Gaussian	Model of a Gaussian function.
Lorentzian	Model of a Lorentzian function.
Polynomial	Polynomial function component.
Voigt	Voigt profile, a convolution of Gaussian and Lorentzian.

Classes

DampedHarmonicOscillator(area=1.0, center=1.0, width=1.0, unit='meV', name='DampedHarmonicOscillator', display_name=None, unique_name=None)

Model of a Damped Harmonic Oscillator (DHO).

The intensity is given by $$ I(x) = \frac{2 A x_0^2 \gamma}{\pi \left( (x^2 - x_0^2)^2 + (2 \gamma x)^2 \right)}, $$ where \(A\) is the area, \(x_0\) is the center, and \(\gamma\) is the width.

Parameters:

Name	Type	Description	Default
area	Numeric	Area under the curve.	1.0
center	Numeric	Resonance frequency, approximately the peak position.	1.0
width	Numeric	Damping constant, approximately the half width at half max (HWHM) of the peaks. By default, 1.0.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'DampedHarmonicOscillator'
display_name	str | None	Display name of the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.
evaluate	Evaluate the Damped Harmonic Oscillator at the given x values.
__repr__	Return a string representation of the Damped Harmonic Oscillator.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.
width	Parameter	Get the width parameter.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

width property writable

Get the width parameter.

Returns:

Type	Description
Parameter	The width parameter.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

evaluate(x)

Evaluate the Damped Harmonic Oscillator at the given x values.

If x is a scipp Variable, the unit of the DHO will be converted to match x. The intensity is given by $$ I(x) = \frac{2 A x_0^2 \gamma}{\pi \left( (x^2 - x_0^2)^2 + (2 \gamma x)^2 \right)}, $$ where \(A\) is the area, \(x_0\) is the center, and \(\gamma\) is the width.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the DHO.	required

Returns:

Type	Description
np.ndarray	The intensity of the DHO at the given x values.

__repr__()

Return a string representation of the Damped Harmonic Oscillator.

Returns:

Type	Description
str	A string representation of the Damped Harmonic Oscillator.

DeltaFunction(center=None, area=1.0, unit='meV', name='DeltaFunction', display_name=None, unique_name=None)

Delta function.

Evaluates to zero everywhere, except in convolutions, where it acts as an identity. This is handled by the Convolution method. If the center is not provided, it will be centered at 0 and fixed, which is typically what you want in QENS.

Parameters:

Name	Type	Description	Default
center	Numeric | None	Center of the delta function. If None, it will be centered at 0 and fixed.	None
area	Numeric	Total area under the curve.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'DeltaFunction'
display_name	str | None	Display name of the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.
evaluate	Evaluate the Delta function at the given x values.
__repr__	Return a string representation of the Delta function.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

evaluate(x)

Evaluate the Delta function at the given x values.

The Delta function evaluates to zero everywhere, except at the center. Its numerical integral is equal to the area. It acts as an identity in convolutions.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Delta function.	required

Returns:

Type	Description
np.ndarray	The evaluated Delta function at the given x values.

__repr__()

Return a string representation of the Delta function.

Returns:

Type	Description
str	A string representation of the Delta function.

Exponential(amplitude=1.0, center=None, rate=1.0, unit='meV', name='Exponential', display_name=None, unique_name=None)

Model of an exponential function.

The intensity is given by

\[ I(x) = A e^{B (x-x_0)}, \]

where \(A\) is the amplitude, \(x_0\) is the center, and \(B\) describes the rate of decay or growth.

Parameters:

Name	Type	Description	Default
amplitude	Numeric	Amplitude of the Exponential.	1.0
center	Numeric | None	Center of the Exponential. If None, the center is fixed at 0.	None
rate	Numeric	Decay or growth constant of the Exponential.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'Exponential'
display_name	str | None	Display name of the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Raises:

Type	Description
TypeError	If amplitude, center, or rate are not numbers or Parameters.
ValueError	If amplitude, center or rate are not finite numbers.

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
evaluate	Evaluate the Exponential at the given x values.
convert_unit	Convert the unit of the Parameters in the component.
__repr__	Return a string representation of the Exponential.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
amplitude	Parameter	Get the amplitude parameter.
center	Parameter	Get the center parameter.
rate	Parameter	Get the rate parameter.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

amplitude property writable

Get the amplitude parameter.

Returns:

Type	Description
Parameter	The amplitude parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

rate property writable

Get the rate parameter.

Returns:

Type	Description
Parameter	The rate parameter.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

evaluate(x)

Evaluate the Exponential at the given x values.

If x is a scipp Variable, the unit of the Exponential will be converted to match x. The intensity is given by $$ I(x) = A \exp\left( r (x - x_0) \right) $$

where \(A\) is the amplitude, \(x_0\) is the center, and \(r\) is the rate.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Exponential.	required

Returns:

Type	Description
np.ndarray	The intensity of the Exponential at the given x values.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If unit is not a string or sc.Unit.
Exception	If conversion fails for any parameter.

__repr__()

Return a string representation of the Exponential.

Returns:

Type	Description
str	A string representation of the Exponential.

ExpressionComponent(expression, parameters=None, unit='meV', name='Expression', display_name=None, unique_name=None)

Model component defined by a symbolic expression.

Parameters:

Name	Type	Description	Default
expression	str	The symbolic expression as a string. Must contain 'x' as the independent variable.	required
parameters	dict[str, Numeric] | None	Dictionary of parameter names and their initial values.	None
unit	str | sc.Unit	Unit of the output.	'meV'
name	str	Name of the component for indexing.	'Expression'
display_name	str | None	Display name for the component.	None
unique_name	str | None	Unique name for the component.	None

Raises:

Type	Description
ValueError	If the expression is invalid or does not contain 'x'.
TypeError	If any parameter value is not numeric.

Examples:

>>> expr = ExpressionComponent(
...     'A * exp(-(x - x0)**2 / (2*sigma**2))',
...     parameters={'A': 10, 'x0': 0, 'sigma': 1},
...     unit='meV',
...     display_name='Gaussian Peak',
... )

>>> expr.A = 5
>>> y = expr.evaluate(x)

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__copy__	Return a copy of the object.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
evaluate	Evaluate the expression for given x values.
get_all_variables	Return all parameters.
convert_unit	Convert the unit of the expression.
__getattr__	Allow access to parameters as attributes.
__setattr__	Allow setting parameter values as attributes.
__dir__	Include parameter names in dir() output for better IDE support.
__repr__	Return a string representation of the ExpressionComponent.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
expression	str	Return the original expression string.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

expression property writable

Return the original expression string.

Returns:

Type	Description
str	The original expression string provided at initialization.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__copy__()

Return a copy of the object.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

evaluate(x)

Evaluate the expression for given x values.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	Input values for the independent variable.	required

Returns:

Type	Description
np.ndarray	Evaluated results.

get_all_variables()

Return all parameters.

Returns:

Type	Description
list[Parameter]	List of all parameters in the expression.

convert_unit(_new_unit)

Convert the unit of the expression.

Unit conversion is not implemented for ExpressionComponent.

Parameters:

Name	Type	Description	Default
_new_unit	str | sc.Unit	The new unit to convert to (ignored).	required

Raises:

Type	Description
NotImplementedError	Always raised to indicate unit conversion is not supported.

__getattr__(name)

Allow access to parameters as attributes.

Parameters:

Name	Type	Description	Default
name	str	Name of the parameter to access.	required

Raises:

Type	Description
AttributeError	If the parameter does not exist.

Returns:

Type	Description
Parameter	The parameter with the given name.

__setattr__(name, value)

Allow setting parameter values as attributes.

Parameters:

Name	Type	Description	Default
name	str	Name of the parameter to set.	required
value	Numeric	New value for the parameter.	required

Raises:

Type	Description
TypeError	If the value is not numeric.

__dir__()

Include parameter names in dir() output for better IDE support.

Returns:

Type	Description
list[str]	List of attribute names, including parameters.

__repr__()

Return a string representation of the ExpressionComponent.

Returns:

Type	Description
str	String representation of the ExpressionComponent.

Gaussian(area=1.0, center=None, width=1.0, unit='meV', name='Gaussian', display_name=None, unique_name=None)

Model of a Gaussian function.

The intensity is given by

$$ I(x) = \frac{A}{\sigma \sqrt{2\pi}} \exp\left( -\frac{1}{2} \left(\frac{x - x_0}{\sigma}\right)^2 \right) $$

where \(A\) is the area, \(x_0\) is the center, and \(\sigma\) is the width.

If the center is not provided, it will be centered at 0 and fixed, which is typically what you want in QENS.

Parameters:

Name	Type	Description	Default
area	Numeric	Area of the Gaussian.	1.0
center	Numeric | None	Center of the Gaussian. If None.	None
width	Numeric	Standard deviation.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'Gaussian'
display_name	str | None	Name of the component.	None
unique_name	str | None	Unique name of the component. if None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.
evaluate	Evaluate the Gaussian at the given x values.
__repr__	Return a string representation of the Gaussian.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.
width	Parameter	Get the width parameter (standard deviation).

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

width property writable

Get the width parameter (standard deviation).

Returns:

Type	Description
Parameter	The width parameter.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

evaluate(x)

Evaluate the Gaussian at the given x values.

If x is a scipp Variable, the unit of the Gaussian will be converted to match x. The intensity is given by $$ I(x) = \frac{A}{\sigma \sqrt{2\pi}} \exp\left( -\frac{1}{2} \left(\frac{x - x_0}{\sigma}\right)^2 \right) $$

where \(A\) is the area, \(x_0\) is the center, and \(\sigma\) is the width.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Gaussian.	required

Returns:

Type	Description
np.ndarray	The intensity of the Gaussian at the given x values.

__repr__()

Return a string representation of the Gaussian.

Returns:

Type	Description
str	A string representation of the Gaussian.

Lorentzian(area=1.0, center=None, width=1.0, unit='meV', name='Lorentzian', display_name=None, unique_name=None)

Model of a Lorentzian function.

The intensity is given by $$ I(x) = \frac{A}{\pi} \frac{\Gamma}{(x - x_0)^2 + \Gamma^2}, $$ where \(A\) is the area, \(x_0\) is the center, and \(\Gamma\) is the half width at half maximum (HWHM).

If the center is not provided, it will be centered at 0 and fixed, which is typically what you want in QENS.

Parameters:

Name	Type	Description	Default
area	Numeric	Area of the Lorentzian.	1.0
center	Numeric | None	Center of the Lorentzian. If None, defaults to 0 and is fixed.	None
width	Numeric	Half width at half maximum (HWHM).	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'Lorentzian'
display_name	str | None	Display name for the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.
evaluate	Evaluate the Lorentzian at the given x values.
__repr__	Return a string representation of the Lorentzian.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.
width	Parameter	Get the width parameter (HWHM).

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

width property writable

Get the width parameter (HWHM).

Returns:

Type	Description
Parameter	The width parameter.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

evaluate(x)

Evaluate the Lorentzian at the given x values.

If x is a scipp Variable, the unit of the Lorentzian will be converted to match x. The intensity is given by

\[ I(x) = \frac{A}{\pi} \frac{\Gamma}{(x - x_0)^2 + \Gamma^2}, \]

where \(A\) is the area, \(x_0\) is the center, and \(\Gamma\) is the half width at half maximum (HWHM).

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Lorentzian.	required

Returns:

Type	Description
np.ndarray	The intensity of the Lorentzian at the given x values.

__repr__()

Return a string representation of the Lorentzian.

Returns:

Type	Description
str	A string representation of the Lorentzian.

Polynomial(coefficients=(0.0,), unit='meV', name='Polynomial', display_name=None, unique_name=None)

Polynomial function component.

The intensity is given by $$ I(x) = c_0 + c_1 x + c_2 x^2 + ... + c_N x^N, $$ where \(C_i\) are the coefficients.

Parameters:

Name	Type	Description	Default
coefficients	Sequence[Numeric | Parameter]	Coefficients c0, c1, ..., cN.	(0.0,)
unit	str | sc.Unit	Unit of the Polynomial component.	'meV'
name	str	Name of the component for indexing.	'Polynomial'
display_name	str | None	Display name of the Polynomial component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Raises:

Type	Description
TypeError	If coefficients is not a sequence of numbers or Parameters or if any item in coefficients is not a number or Parameter.
ValueError	If coefficients is an empty sequence.

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
coefficient_values	Get the coefficients of the polynomial as a list.
evaluate	Evaluate the Polynomial at the given x values.
get_all_variables	Get all variables from the model component.
convert_unit	Convert the unit of the polynomial.
__repr__	Return a string representation of the Polynomial.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
coefficients	list[Parameter]	Get the coefficients of the polynomial as a list of Parameters.
degree	int	Get the degree of the polynomial.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

coefficients property writable

Get the coefficients of the polynomial as a list of Parameters.

Returns:

Type	Description
list[Parameter]	The coefficients of the polynomial.

degree property writable

Get the degree of the polynomial.

Returns:

Type	Description
int	The degree of the polynomial.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

coefficient_values()

Get the coefficients of the polynomial as a list.

Returns:

Type	Description
list[float]	The coefficient values of the polynomial.

evaluate(x)

Evaluate the Polynomial at the given x values.

The intensity is given by $$ I(x) = c_0 + c_1 x + c_2 x^2 + ... + c_N x^N, $$ where \(C_i\) are the coefficients.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Polynomial.	required

Returns:

Type	Description
np.ndarray	The evaluated Polynomial at the given x values.

get_all_variables()

Get all variables from the model component.

Returns:

Type	Description
list[DescriptorBase]	List of variables in the component.

convert_unit(unit)

Convert the unit of the polynomial.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The target unit to convert to.	required

Raises:

Type	Description
UnitError	If the provided unit is not a string or sc.Unit.

__repr__()

Return a string representation of the Polynomial.

Returns:

Type	Description
str	A string representation of the Polynomial.

Voigt(area=1.0, center=None, gaussian_width=1.0, lorentzian_width=1.0, unit='meV', name='Voigt', display_name=None, unique_name=None)

Voigt profile, a convolution of Gaussian and Lorentzian.

If the center is not provided, it will be centered at 0 and fixed, which is typically what you want in QENS.

Use scipy.special.voigt_profile to evaluate the Voigt profile.

Parameters:

Name	Type	Description	Default
area	Numeric | Parameter	Total area under the curve.	1.0
center	Numeric | Parameter | None	Center of the Voigt profile.	None
gaussian_width	Numeric | Parameter	Standard deviation of the Gaussian part.	1.0
lorentzian_width	Numeric | Parameter	Half width at half max (HWHM) of the Lorentzian part.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'Voigt'
display_name	str | None	Display name of the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.
evaluate	Evaluate the Voigt at the given x values.
__repr__	Return a string representation of the Voigt.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.
gaussian_width	Parameter	Get the Gaussian width parameter.
lorentzian_width	Parameter	Get the Lorentzian width parameter (HWHM).

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

gaussian_width property writable

Get the Gaussian width parameter.

Returns:

Type	Description
Parameter	The Gaussian width parameter.

lorentzian_width property writable

Get the Lorentzian width parameter (HWHM).

Returns:

Type	Description
Parameter	The Lorentzian width parameter.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

evaluate(x)

Evaluate the Voigt at the given x values.

If x is a scipp Variable, the unit of the Voigt will be converted to match x. The Voigt evaluates to the convolution of a Gaussian with sigma gaussian_width and a Lorentzian with half width at half max lorentzian_width, centered at center, with area equal to area.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Voigt.	required

Returns:

Type	Description
np.ndarray	The intensity of the Voigt at the given x values.

__repr__()

Return a string representation of the Voigt.

Returns:

Type	Description
str	A string representation of the Voigt.

Modules

damped_harmonic_oscillator

Classes:

Name	Description
DampedHarmonicOscillator	Model of a Damped Harmonic Oscillator (DHO).

Classes

DampedHarmonicOscillator(area=1.0, center=1.0, width=1.0, unit='meV', name='DampedHarmonicOscillator', display_name=None, unique_name=None)

Model of a Damped Harmonic Oscillator (DHO).

The intensity is given by $$ I(x) = \frac{2 A x_0^2 \gamma}{\pi \left( (x^2 - x_0^2)^2 + (2 \gamma x)^2 \right)}, $$ where \(A\) is the area, \(x_0\) is the center, and \(\gamma\) is the width.

Parameters:

Name	Type	Description	Default
area	Numeric	Area under the curve.	1.0
center	Numeric	Resonance frequency, approximately the peak position.	1.0
width	Numeric	Damping constant, approximately the half width at half max (HWHM) of the peaks. By default, 1.0.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'DampedHarmonicOscillator'
display_name	str | None	Display name of the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
evaluate	Evaluate the Damped Harmonic Oscillator at the given x values.
__repr__	Return a string representation of the Damped Harmonic Oscillator.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.

Attributes:

Name	Type	Description
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.
width	Parameter	Get the width parameter.
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.

Attributes

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

width property writable

Get the width parameter.

Returns:

Type	Description
Parameter	The width parameter.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

Functions

evaluate(x)

Evaluate the Damped Harmonic Oscillator at the given x values.

If x is a scipp Variable, the unit of the DHO will be converted to match x. The intensity is given by $$ I(x) = \frac{2 A x_0^2 \gamma}{\pi \left( (x^2 - x_0^2)^2 + (2 \gamma x)^2 \right)}, $$ where \(A\) is the area, \(x_0\) is the center, and \(\gamma\) is the width.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the DHO.	required

Returns:

Type	Description
np.ndarray	The intensity of the DHO at the given x values.

__repr__()

Return a string representation of the Damped Harmonic Oscillator.

Returns:

Type	Description
str	A string representation of the Damped Harmonic Oscillator.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

delta_function

Classes:

Name	Description
DeltaFunction	Delta function.

Classes

DeltaFunction(center=None, area=1.0, unit='meV', name='DeltaFunction', display_name=None, unique_name=None)

Delta function.

Evaluates to zero everywhere, except in convolutions, where it acts as an identity. This is handled by the Convolution method. If the center is not provided, it will be centered at 0 and fixed, which is typically what you want in QENS.

Parameters:

Name	Type	Description	Default
center	Numeric | None	Center of the delta function. If None, it will be centered at 0 and fixed.	None
area	Numeric	Total area under the curve.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'DeltaFunction'
display_name	str | None	Display name of the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
evaluate	Evaluate the Delta function at the given x values.
__repr__	Return a string representation of the Delta function.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.

Attributes:

Name	Type	Description
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.

Attributes

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

Functions

evaluate(x)

Evaluate the Delta function at the given x values.

The Delta function evaluates to zero everywhere, except at the center. Its numerical integral is equal to the area. It acts as an identity in convolutions.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Delta function.	required

Returns:

Type	Description
np.ndarray	The evaluated Delta function at the given x values.

__repr__()

Return a string representation of the Delta function.

Returns:

Type	Description
str	A string representation of the Delta function.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

exponential

Classes:

Name	Description
Exponential	Model of an exponential function.

Classes

Exponential(amplitude=1.0, center=None, rate=1.0, unit='meV', name='Exponential', display_name=None, unique_name=None)

Model of an exponential function.

The intensity is given by

\[ I(x) = A e^{B (x-x_0)}, \]

where \(A\) is the amplitude, \(x_0\) is the center, and \(B\) describes the rate of decay or growth.

Parameters:

Name	Type	Description	Default
amplitude	Numeric	Amplitude of the Exponential.	1.0
center	Numeric | None	Center of the Exponential. If None, the center is fixed at 0.	None
rate	Numeric	Decay or growth constant of the Exponential.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'Exponential'
display_name	str | None	Display name of the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Raises:

Type	Description
TypeError	If amplitude, center, or rate are not numbers or Parameters.
ValueError	If amplitude, center or rate are not finite numbers.

Methods:

Name	Description
evaluate	Evaluate the Exponential at the given x values.
convert_unit	Convert the unit of the Parameters in the component.
__repr__	Return a string representation of the Exponential.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.

Attributes:

Name	Type	Description
amplitude	Parameter	Get the amplitude parameter.
center	Parameter	Get the center parameter.
rate	Parameter	Get the rate parameter.
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.

Attributes

amplitude property writable

Get the amplitude parameter.

Returns:

Type	Description
Parameter	The amplitude parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

rate property writable

Get the rate parameter.

Returns:

Type	Description
Parameter	The rate parameter.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

Functions

evaluate(x)

Evaluate the Exponential at the given x values.

If x is a scipp Variable, the unit of the Exponential will be converted to match x. The intensity is given by $$ I(x) = A \exp\left( r (x - x_0) \right) $$

where \(A\) is the amplitude, \(x_0\) is the center, and \(r\) is the rate.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Exponential.	required

Returns:

Type	Description
np.ndarray	The intensity of the Exponential at the given x values.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If unit is not a string or sc.Unit.
Exception	If conversion fails for any parameter.

__repr__()

Return a string representation of the Exponential.

Returns:

Type	Description
str	A string representation of the Exponential.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

expression_component

Classes:

Name	Description
ExpressionComponent	Model component defined by a symbolic expression.

Classes

ExpressionComponent(expression, parameters=None, unit='meV', name='Expression', display_name=None, unique_name=None)

Model component defined by a symbolic expression.

Parameters:

Name	Type	Description	Default
expression	str	The symbolic expression as a string. Must contain 'x' as the independent variable.	required
parameters	dict[str, Numeric] | None	Dictionary of parameter names and their initial values.	None
unit	str | sc.Unit	Unit of the output.	'meV'
name	str	Name of the component for indexing.	'Expression'
display_name	str | None	Display name for the component.	None
unique_name	str | None	Unique name for the component.	None

Raises:

Type	Description
ValueError	If the expression is invalid or does not contain 'x'.
TypeError	If any parameter value is not numeric.

Examples:

>>> expr = ExpressionComponent(
...     'A * exp(-(x - x0)**2 / (2*sigma**2))',
...     parameters={'A': 10, 'x0': 0, 'sigma': 1},
...     unit='meV',
...     display_name='Gaussian Peak',
... )

>>> expr.A = 5
>>> y = expr.evaluate(x)

Methods:

Name	Description
evaluate	Evaluate the expression for given x values.
get_all_variables	Return all parameters.
convert_unit	Convert the unit of the expression.
__getattr__	Allow access to parameters as attributes.
__setattr__	Allow setting parameter values as attributes.
__dir__	Include parameter names in dir() output for better IDE support.
__repr__	Return a string representation of the ExpressionComponent.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__copy__	Return a copy of the object.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.

Attributes:

Name	Type	Description
expression	str	Return the original expression string.
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.

Attributes

expression property writable

Return the original expression string.

Returns:

Type	Description
str	The original expression string provided at initialization.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

Functions

evaluate(x)

Evaluate the expression for given x values.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	Input values for the independent variable.	required

Returns:

Type	Description
np.ndarray	Evaluated results.

get_all_variables()

Return all parameters.

Returns:

Type	Description
list[Parameter]	List of all parameters in the expression.

convert_unit(_new_unit)

Convert the unit of the expression.

Unit conversion is not implemented for ExpressionComponent.

Parameters:

Name	Type	Description	Default
_new_unit	str | sc.Unit	The new unit to convert to (ignored).	required

Raises:

Type	Description
NotImplementedError	Always raised to indicate unit conversion is not supported.

__getattr__(name)

Allow access to parameters as attributes.

Parameters:

Name	Type	Description	Default
name	str	Name of the parameter to access.	required

Raises:

Type	Description
AttributeError	If the parameter does not exist.

Returns:

Type	Description
Parameter	The parameter with the given name.

__setattr__(name, value)

Allow setting parameter values as attributes.

Parameters:

Name	Type	Description	Default
name	str	Name of the parameter to set.	required
value	Numeric	New value for the parameter.	required

Raises:

Type	Description
TypeError	If the value is not numeric.

__dir__()

Include parameter names in dir() output for better IDE support.

Returns:

Type	Description
list[str]	List of attribute names, including parameters.

__repr__()

Return a string representation of the ExpressionComponent.

Returns:

Type	Description
str	String representation of the ExpressionComponent.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__copy__()

Return a copy of the object.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

gaussian

Classes:

Name	Description
Gaussian	Model of a Gaussian function.

Classes

Gaussian(area=1.0, center=None, width=1.0, unit='meV', name='Gaussian', display_name=None, unique_name=None)

Model of a Gaussian function.

The intensity is given by

$$ I(x) = \frac{A}{\sigma \sqrt{2\pi}} \exp\left( -\frac{1}{2} \left(\frac{x - x_0}{\sigma}\right)^2 \right) $$

where \(A\) is the area, \(x_0\) is the center, and \(\sigma\) is the width.

If the center is not provided, it will be centered at 0 and fixed, which is typically what you want in QENS.

Parameters:

Name	Type	Description	Default
area	Numeric	Area of the Gaussian.	1.0
center	Numeric | None	Center of the Gaussian. If None.	None
width	Numeric	Standard deviation.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'Gaussian'
display_name	str | None	Name of the component.	None
unique_name	str | None	Unique name of the component. if None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
evaluate	Evaluate the Gaussian at the given x values.
__repr__	Return a string representation of the Gaussian.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.

Attributes:

Name	Type	Description
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.
width	Parameter	Get the width parameter (standard deviation).
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.

Attributes

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

width property writable

Get the width parameter (standard deviation).

Returns:

Type	Description
Parameter	The width parameter.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

Functions

evaluate(x)

Evaluate the Gaussian at the given x values.

If x is a scipp Variable, the unit of the Gaussian will be converted to match x. The intensity is given by $$ I(x) = \frac{A}{\sigma \sqrt{2\pi}} \exp\left( -\frac{1}{2} \left(\frac{x - x_0}{\sigma}\right)^2 \right) $$

where \(A\) is the area, \(x_0\) is the center, and \(\sigma\) is the width.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Gaussian.	required

Returns:

Type	Description
np.ndarray	The intensity of the Gaussian at the given x values.

__repr__()

Return a string representation of the Gaussian.

Returns:

Type	Description
str	A string representation of the Gaussian.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

lorentzian

Classes:

Name	Description
Lorentzian	Model of a Lorentzian function.

Classes

Lorentzian(area=1.0, center=None, width=1.0, unit='meV', name='Lorentzian', display_name=None, unique_name=None)

Model of a Lorentzian function.

The intensity is given by $$ I(x) = \frac{A}{\pi} \frac{\Gamma}{(x - x_0)^2 + \Gamma^2}, $$ where \(A\) is the area, \(x_0\) is the center, and \(\Gamma\) is the half width at half maximum (HWHM).

If the center is not provided, it will be centered at 0 and fixed, which is typically what you want in QENS.

Parameters:

Name	Type	Description	Default
area	Numeric	Area of the Lorentzian.	1.0
center	Numeric | None	Center of the Lorentzian. If None, defaults to 0 and is fixed.	None
width	Numeric	Half width at half maximum (HWHM).	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'Lorentzian'
display_name	str | None	Display name for the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
evaluate	Evaluate the Lorentzian at the given x values.
__repr__	Return a string representation of the Lorentzian.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.

Attributes:

Name	Type	Description
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.
width	Parameter	Get the width parameter (HWHM).
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.

Attributes

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

width property writable

Get the width parameter (HWHM).

Returns:

Type	Description
Parameter	The width parameter.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

Functions

evaluate(x)

Evaluate the Lorentzian at the given x values.

If x is a scipp Variable, the unit of the Lorentzian will be converted to match x. The intensity is given by

\[ I(x) = \frac{A}{\pi} \frac{\Gamma}{(x - x_0)^2 + \Gamma^2}, \]

where \(A\) is the area, \(x_0\) is the center, and \(\Gamma\) is the half width at half maximum (HWHM).

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Lorentzian.	required

Returns:

Type	Description
np.ndarray	The intensity of the Lorentzian at the given x values.

__repr__()

Return a string representation of the Lorentzian.

Returns:

Type	Description
str	A string representation of the Lorentzian.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

mixins

Classes:

Name	Description
CreateParametersMixin	Provides parameter creation and validation methods for model components.

Classes

CreateParametersMixin

Provides parameter creation and validation methods for model components.

This mixin provides methods to create and validate common physics parameters (area, center, width) with appropriate bounds and type checking.

model_component

Classes:

Name	Description
ModelComponent	Abstract base class for all model components.

Classes

ModelComponent(unit='meV', name='ModelComponent', display_name=None, unique_name=None)

Abstract base class for all model components.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The unit of the model component.	'meV'
name	str	The name of the model component for indexing.	'ModelComponent'
display_name	str | None	A human-readable name for the component.	None
unique_name	str | None	A unique identifier for the component.	None

Methods:

Name	Description
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.
evaluate	Abstract method to evaluate the model component at input x.
__repr__	Return a string representation of the ModelComponent.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.

Attributes:

Name	Type	Description
unit	str	Get the unit.
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.

Attributes

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

Functions

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

evaluate(x) abstractmethod

Abstract method to evaluate the model component at input x.

Must be implemented by subclasses.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the component.	required

Returns:

Type	Description
np.ndarray	Evaluated function values.

__repr__()

Return a string representation of the ModelComponent.

Returns:

Type	Description
str	A string representation of the ModelComponent.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

polynomial

Classes:

Name	Description
Polynomial	Polynomial function component.

Classes

Polynomial(coefficients=(0.0,), unit='meV', name='Polynomial', display_name=None, unique_name=None)

Polynomial function component.

The intensity is given by $$ I(x) = c_0 + c_1 x + c_2 x^2 + ... + c_N x^N, $$ where \(C_i\) are the coefficients.

Parameters:

Name	Type	Description	Default
coefficients	Sequence[Numeric | Parameter]	Coefficients c0, c1, ..., cN.	(0.0,)
unit	str | sc.Unit	Unit of the Polynomial component.	'meV'
name	str	Name of the component for indexing.	'Polynomial'
display_name	str | None	Display name of the Polynomial component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Raises:

Type	Description
TypeError	If coefficients is not a sequence of numbers or Parameters or if any item in coefficients is not a number or Parameter.
ValueError	If coefficients is an empty sequence.

Methods:

Name	Description
coefficient_values	Get the coefficients of the polynomial as a list.
evaluate	Evaluate the Polynomial at the given x values.
get_all_variables	Get all variables from the model component.
convert_unit	Convert the unit of the polynomial.
__repr__	Return a string representation of the Polynomial.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.

Attributes:

Name	Type	Description
coefficients	list[Parameter]	Get the coefficients of the polynomial as a list of Parameters.
degree	int	Get the degree of the polynomial.
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.

Attributes

coefficients property writable

Get the coefficients of the polynomial as a list of Parameters.

Returns:

Type	Description
list[Parameter]	The coefficients of the polynomial.

degree property writable

Get the degree of the polynomial.

Returns:

Type	Description
int	The degree of the polynomial.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

Functions

coefficient_values()

Get the coefficients of the polynomial as a list.

Returns:

Type	Description
list[float]	The coefficient values of the polynomial.

evaluate(x)

Evaluate the Polynomial at the given x values.

The intensity is given by $$ I(x) = c_0 + c_1 x + c_2 x^2 + ... + c_N x^N, $$ where \(C_i\) are the coefficients.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Polynomial.	required

Returns:

Type	Description
np.ndarray	The evaluated Polynomial at the given x values.

get_all_variables()

Get all variables from the model component.

Returns:

Type	Description
list[DescriptorBase]	List of variables in the component.

convert_unit(unit)

Convert the unit of the polynomial.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The target unit to convert to.	required

Raises:

Type	Description
UnitError	If the provided unit is not a string or sc.Unit.

__repr__()

Return a string representation of the Polynomial.

Returns:

Type	Description
str	A string representation of the Polynomial.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

voigt

Classes:

Name	Description
Voigt	Voigt profile, a convolution of Gaussian and Lorentzian.

Classes

Voigt(area=1.0, center=None, gaussian_width=1.0, lorentzian_width=1.0, unit='meV', name='Voigt', display_name=None, unique_name=None)

Voigt profile, a convolution of Gaussian and Lorentzian.

If the center is not provided, it will be centered at 0 and fixed, which is typically what you want in QENS.

Use scipy.special.voigt_profile to evaluate the Voigt profile.

Parameters:

Name	Type	Description	Default
area	Numeric | Parameter	Total area under the curve.	1.0
center	Numeric | Parameter | None	Center of the Voigt profile.	None
gaussian_width	Numeric | Parameter	Standard deviation of the Gaussian part.	1.0
lorentzian_width	Numeric | Parameter	Half width at half max (HWHM) of the Lorentzian part.	1.0
unit	str | sc.Unit	Unit of the parameters.	'meV'
name	str	Name of the component for indexing.	'Voigt'
display_name	str | None	Display name of the component.	None
unique_name	str | None	Unique name of the component. If None, a unique_name is automatically generated. By default, None.	None

Methods:

Name	Description
evaluate	Evaluate the Voigt at the given x values.
__repr__	Return a string representation of the Voigt.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all Descriptor and Parameter objects as a list.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
fix_all_parameters	Fix all parameters in the model component.
free_all_parameters	Free all parameters in the model component.
convert_unit	Convert the unit of the Parameters in the component.

Attributes:

Name	Type	Description
area	Parameter	Get the area parameter.
center	Parameter	Get the center parameter.
gaussian_width	Parameter	Get the Gaussian width parameter.
lorentzian_width	Parameter	Get the Lorentzian width parameter (HWHM).
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str	Get the unit.

Attributes

area property writable

Get the area parameter.

Returns:

Type	Description
Parameter	The area parameter.

center property writable

Get the center parameter.

Returns:

Type	Description
Parameter	The center parameter.

gaussian_width property writable

Get the Gaussian width parameter.

Returns:

Type	Description
Parameter	The Gaussian width parameter.

lorentzian_width property writable

Get the Lorentzian width parameter (HWHM).

Returns:

Type	Description
Parameter	The Lorentzian width parameter.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit.

Returns:

Type	Description
str	The unit of the model component.

Functions

evaluate(x)

Evaluate the Voigt at the given x values.

If x is a scipp Variable, the unit of the Voigt will be converted to match x. The Voigt evaluates to the convolution of a Gaussian with sigma gaussian_width and a Lorentzian with half width at half max lorentzian_width, centered at center, with area equal to area.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values at which to evaluate the Voigt.	required

Returns:

Type	Description
np.ndarray	The intensity of the Voigt at the given x values.

__repr__()

Return a string representation of the Voigt.

Returns:

Type	Description
str	A string representation of the Voigt.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables()

Get all Descriptor and Parameter objects as a list.

:return: List of Descriptor and Parameter objects.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

fix_all_parameters()

Fix all parameters in the model component.

free_all_parameters()

Free all parameters in the model component.

convert_unit(unit)

Convert the unit of the Parameters in the component.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a str or sc.Unit.
Exception	If the provided unit is invalid or incompatible with the component's parameters.

diffusion_model

Modules:

Name	Description
brownian_translational_diffusion
delta_lorentz
diffusion_model_base
jump_translational_diffusion

Classes:

Name	Description
BrownianTranslationalDiffusion	Model of Brownian translational diffusion, consisting of a Lorentzian function for each
JumpTranslationalDiffusion	Model of Jump translational diffusion.

Classes

BrownianTranslationalDiffusion(scale=1.0, diffusion_coefficient=1.0, Q=None, unit='meV', name='BrownianTranslationalDiffusion', display_name='BrownianTranslationalDiffusion', lorentzian_name=None, lorentzian_display_name=None, unique_name=None)

Model of Brownian translational diffusion, consisting of a Lorentzian function for each Q-value, where the width is given by \(D Q^2\), where \(D\) is the diffusion coefficient. The area of the Lorentzians is given by the scale parameter multiplied by the QISF, which is 1 for this model. The EISF is 0 for this model, so there is no delta function component. Q is assumed to have units of 1/angstrom. Creates ComponentCollections with Lorentzian components for given Q-values.

Examples:

>>> Q=np.linspace(0.5,2,7) >>>energy=np.linspace(-2, 2, 501)
>>> scale = 1.0
>>> diffusion_coefficient = 2.4e-9  # m^2/s
>>> diffusion_model=BrownianTranslationalDiffusion(name="DiffusionModel",
>>> scale=scale, diffusion_coefficient= diffusion_coefficient,)
>>> component_collections = diffusion_model.create_component_collections(Q)

See also the tutorials.

Parameters:

Name	Type	Description	Default
scale	Numeric	Scale factor for the diffusion model. Must be a non-negative number.	1.0
diffusion_coefficient	Numeric	Diffusion coefficient D in m^2/s.	1.0
Q	Q_type | None	Q values for the model. If None, Q is not set.	None
unit	str | sc.Unit	Unit of the diffusion model. Must be convertible to meV.	'meV'
name	str	Name of the diffusion model.	'BrownianTranslationalDiffusion'
display_name	str | None	Display name of the diffusion model.	'BrownianTranslationalDiffusion'
lorentzian_name	str | None	Name of the Lorentzian component. If None, it will be set to the name of the diffusion model.	None
lorentzian_display_name	str | None	Display name of the Lorentzian component. If None, it will be set to the lorentzian_name.	None
unique_name	str | None	Unique name of the diffusion model. If None, a unique name will be generated. By default, None.	None

Raises:

Type	Description
TypeError	If scale or diffusion_coefficient is not a number.
ValueError	If scale or diffusion_coefficient is negative.

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all variables from the diffusion model.
get_all_parameters	Get all Parameters from the diffusion model.
get_fittable_parameters	Get all fittable Parameters from the diffusion model.
get_free_parameters	Get all free Parameters from the diffusion model.
get_fit_parameters	Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
get_global_variables	Get all global variables from the diffusion model.
get_independent_variables	Get the independent variables from the diffusion model. If Q_index is provided, only the
get_component_collections	Get the ComponentCollection at the given Q index.
calculate_width	Calculate the half-width at half-maximum (HWHM) for the diffusion model.
calculate_EISF	Calculate the Elastic Incoherent Structure Factor (EISF) for the Brownian translational
calculate_QISF	Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).
create_component_collections	Create ComponentCollection components for the Brownian translational diffusion model at
__repr__	String representation of the BrownianTranslationalDiffusion model.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
scale	Parameter	Get the scale parameter of the diffusion model.
Q	np.ndarray | None	Get the Q values of the SampleModel.
lorentzian_name	str	Get the name of the Lorentzian component.
lorentzian_display_name	str | None	Get the display name of the Lorentzian component.
diffusion_coefficient	Parameter	Get the diffusion coefficient parameter D.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

scale property writable

Get the scale parameter of the diffusion model.

Returns:

Type	Description
Parameter	Scale parameter of the diffusion model.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

lorentzian_name property writable

Get the name of the Lorentzian component.

Returns:

Type	Description
str	Name of the Lorentzian component.

lorentzian_display_name property writable

Get the display name of the Lorentzian component.

Returns:

Type	Description
str | None	Display name of the Lorentzian component, or None if not set.

diffusion_coefficient property writable

Get the diffusion coefficient parameter D.

Returns:

Type	Description
Parameter	Diffusion coefficient D in m^2/s.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables(Q_index=None)

Get all variables from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get variables from. If None, all variables from all ComponentCollections are returned, in addition to the global variables.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

Raises:

Type	Description
ValueError	If Q_index is out of bounds for the number of ComponentCollections.

get_all_parameters(Q_index=None)

Get all Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get parameters from. If None, all parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

get_fittable_parameters(Q_index=None)

Get all fittable Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fittable parameters from. If None, all fittable parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fittable Parameters from the diffusion model.

get_free_parameters(Q_index=None)

Get all free Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get free parameters from. If None, all free parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all free Parameters from the diffusion model.

get_fit_parameters(Q_index=None)

Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fit parameters from. If None, all fit parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fit Parameters from the diffusion model.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

get_global_variables()

Get all global variables from the diffusion model.

Returns:

Type	Description
list[Parameter]	A list of all global variables from the diffusion model.

get_independent_variables(Q_index=None)

Get the independent variables from the diffusion model. If Q_index is provided, only the independent variables for the specified Q value will be returned. If Q_index is None, independent variables for all Q values will be returned. These are variables that are not global but also not part of the component collections.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value for which to get the independent variables. If None, independent variables for all Q values will be included.	None

Returns:

Type	Description
list[Parameter]	List of independent variables in the model.

Raises:

Type	Description
ValueError	If Q_index is not None and is not a valid index for the Q values in the model.

get_component_collections(Q_index=None)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the desired ComponentCollection. If None, all ComponentCollections are returned.	None

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection | list[ComponentCollection]	The ComponentCollection at the specified Q index. If Q_index is None, a list of all ComponentCollections is returned.

calculate_width(Q=None)

Calculate the half-width at half-maximum (HWHM) for the diffusion model.

Parameters:

Name	Type	Description	Default
Q	Q_type | None	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	HWHM values in the unit of the model (e.g., meV).

calculate_EISF(Q=None)

Calculate the Elastic Incoherent Structure Factor (EISF) for the Brownian translational diffusion model.

Parameters:

Name	Type	Description	Default
Q	Q_type | None	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	EISF values (dimensionless).

calculate_QISF(Q=None)

Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).

Parameters:

Name	Type	Description	Default
Q	Q_type | None	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	QISF values (dimensionless).

create_component_collections()

Create ComponentCollection components for the Brownian translational diffusion model at given Q values.

Returns:

Type	Description
list[ComponentCollection]	List of ComponentCollections with Lorentzian components for each Q value. Each Lorentzian has a width given by \(D*Q^2\) and an area given by the scale parameter multiplied by the QISF (which is 1 for this model).

__repr__()

String representation of the BrownianTranslationalDiffusion model.

Returns:

Type	Description
str	String representation of the BrownianTranslationalDiffusion model.

JumpTranslationalDiffusion(scale=1.0, diffusion_coefficient=1.0, relaxation_time=1.0, Q=None, unit='meV', name='JumpTranslationalDiffusion', display_name='JumpTranslationalDiffusion', lorentzian_name=None, lorentzian_display_name=None, unique_name=None)

Model of Jump translational diffusion.

The model consists of a Lorentzian function for each Q-value, where the width is given by

\[ \Gamma(Q) = \frac{Q^2}{1+D t Q^2}. \]

where \(D\) is the diffusion coefficient and \(t\) is the relaxation time. Q is assumed to have units of 1/angstrom. Creates ComponentCollections with Lorentzian components for given Q-values.

Examples:

>>> Q = np.linspace(0.5, 2, 7)
>>> energy = np.linspace(-2, 2, 501)
>>> scale = 1.0
>>> diffusion_coefficient = 2.4e-9  # m^2/s
>>> relaxation_time = 1.0  # ps
>>> diffusion_model = JumpTranslationalDiffusion(
...     scale=scale,
...     diffusion_coefficient=diffusion_coefficient,
...     relaxation_time=relaxation_time,
...     Q=Q,
... )
>>> component_collections = diffusion_model.create_component_collections()

See also the tutorials..

Parameters:

Name	Type	Description	Default
scale	Numeric	Scale factor for the diffusion model. Must be a non-negative number.	1.0
diffusion_coefficient	Numeric	Diffusion coefficient D in m^2/s.	1.0
relaxation_time	Numeric	Relaxation time t in ps.	1.0
Q	Q_type | None	Q values for the model. If None, Q is not set.	None
unit	str | sc.Unit	Unit of the diffusion model. Must be convertible to meV.	'meV'
name	str	Name of the diffusion model.	'JumpTranslationalDiffusion'
display_name	str | None	Display name of the diffusion model.	'JumpTranslationalDiffusion'
lorentzian_name	str | None	Name of the Lorentzian component. If None, it will be set to the name of the diffusion model with '_Lorentzian' appended. By default, None.	None
lorentzian_display_name	str | None	Display name of the Lorentzian component. If None, it will be set to the display name of the diffusion model with '_Lorentzian' appended. By default, None	None
unique_name	str | None	Unique name of the diffusion model. If None, a unique name will be generated. By default, None.	None

Raises:

Type	Description
TypeError	If scale, diffusion_coefficient, or relaxation_time are not numbers.
ValueError	If scale, diffusion_coefficient, or relaxation_time are negative.

Methods:

Name	Description
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all variables from the diffusion model.
get_all_parameters	Get all Parameters from the diffusion model.
get_fittable_parameters	Get all fittable Parameters from the diffusion model.
get_free_parameters	Get all free Parameters from the diffusion model.
get_fit_parameters	Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
get_global_variables	Get all global variables from the diffusion model.
get_independent_variables	Get the independent variables from the diffusion model. If Q_index is provided, only the
get_component_collections	Get the ComponentCollection at the given Q index.
calculate_width	Calculate the half-width at half-maximum (HWHM) for the diffusion model. $\Gamma(Q) =
calculate_EISF	Calculate the Elastic Incoherent Structure Factor (EISF).
calculate_QISF	Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).
create_component_collections	Create ComponentCollection components for the diffusion model at given Q values.
__repr__	String representation of the JumpTranslationalDiffusion model.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
scale	Parameter	Get the scale parameter of the diffusion model.
Q	np.ndarray | None	Get the Q values of the SampleModel.
lorentzian_name	str	Get the name of the Lorentzian component.
lorentzian_display_name	str | None	Get the display name of the Lorentzian component.
diffusion_coefficient	Parameter	Get the diffusion coefficient parameter D.
relaxation_time	Parameter	Get the relaxation time parameter t.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

scale property writable

Get the scale parameter of the diffusion model.

Returns:

Type	Description
Parameter	Scale parameter of the diffusion model.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

lorentzian_name property writable

Get the name of the Lorentzian component.

Returns:

Type	Description
str	Name of the Lorentzian component.

lorentzian_display_name property writable

Get the display name of the Lorentzian component.

Returns:

Type	Description
str | None	Display name of the Lorentzian component, or None if not set.

diffusion_coefficient property writable

Get the diffusion coefficient parameter D.

Returns:

Type	Description
Parameter	Diffusion coefficient D.

relaxation_time property writable

Get the relaxation time parameter t.

Returns:

Type	Description
Parameter	Relaxation time t in ps.

Functions

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables(Q_index=None)

Get all variables from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get variables from. If None, all variables from all ComponentCollections are returned, in addition to the global variables.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

Raises:

Type	Description
ValueError	If Q_index is out of bounds for the number of ComponentCollections.

get_all_parameters(Q_index=None)

Get all Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get parameters from. If None, all parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

get_fittable_parameters(Q_index=None)

Get all fittable Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fittable parameters from. If None, all fittable parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fittable Parameters from the diffusion model.

get_free_parameters(Q_index=None)

Get all free Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get free parameters from. If None, all free parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all free Parameters from the diffusion model.

get_fit_parameters(Q_index=None)

Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fit parameters from. If None, all fit parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fit Parameters from the diffusion model.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

get_global_variables()

Get all global variables from the diffusion model.

Returns:

Type	Description
list[Parameter]	A list of all global variables from the diffusion model.

get_independent_variables(Q_index=None)

Get the independent variables from the diffusion model. If Q_index is provided, only the independent variables for the specified Q value will be returned. If Q_index is None, independent variables for all Q values will be returned. These are variables that are not global but also not part of the component collections.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value for which to get the independent variables. If None, independent variables for all Q values will be included.	None

Returns:

Type	Description
list[Parameter]	List of independent variables in the model.

Raises:

Type	Description
ValueError	If Q_index is not None and is not a valid index for the Q values in the model.

get_component_collections(Q_index=None)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the desired ComponentCollection. If None, all ComponentCollections are returned.	None

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection | list[ComponentCollection]	The ComponentCollection at the specified Q index. If Q_index is None, a list of all ComponentCollections is returned.

calculate_width(Q=None)

Calculate the half-width at half-maximum (HWHM) for the diffusion model. \(\Gamma(Q) = Q^2/(1+D t Q^2)\), where \(D\) is the diffusion coefficient and \(t\) is the relaxation time.

Parameters:

Name	Type	Description	Default
Q	Q_type | None	Scattering vector in 1/angstrom. Can be a single value or an array of values. If None, Q values stored in the model are used.	None

Returns:

Type	Description
np.ndarray	HWHM values in the unit of the model (e.g., meV).

calculate_EISF(Q)

Calculate the Elastic Incoherent Structure Factor (EISF).

Parameters:

Name	Type	Description	Default
Q	Q_type	Scattering vector in 1/angstrom. Can be a single value or an array of values.	required

Returns:

Type	Description
np.ndarray	EISF values (dimensionless).

calculate_QISF(Q)

Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).

Parameters:

Name	Type	Description	Default
Q	Q_type	Scattering vector in 1/angstrom. Can be a single value or an array of values.	required

Returns:

Type	Description
np.ndarray	QISF values (dimensionless).

create_component_collections()

Create ComponentCollection components for the diffusion model at given Q values.

TypeError If component_display_name is not a string. If component_name is not a string.

Returns:

Type	Description
list[ComponentCollection]	List of ComponentCollections with Jump Diffusion Lorentzian components.

__repr__()

String representation of the JumpTranslationalDiffusion model.

Returns:

Type	Description
str	String representation of the JumpTranslationalDiffusion model.

Modules

brownian_translational_diffusion

Classes:

Name	Description
BrownianTranslationalDiffusion	Model of Brownian translational diffusion, consisting of a Lorentzian function for each

Classes

BrownianTranslationalDiffusion(scale=1.0, diffusion_coefficient=1.0, Q=None, unit='meV', name='BrownianTranslationalDiffusion', display_name='BrownianTranslationalDiffusion', lorentzian_name=None, lorentzian_display_name=None, unique_name=None)

Model of Brownian translational diffusion, consisting of a Lorentzian function for each Q-value, where the width is given by \(D Q^2\), where \(D\) is the diffusion coefficient. The area of the Lorentzians is given by the scale parameter multiplied by the QISF, which is 1 for this model. The EISF is 0 for this model, so there is no delta function component. Q is assumed to have units of 1/angstrom. Creates ComponentCollections with Lorentzian components for given Q-values.

Examples:

>>> Q=np.linspace(0.5,2,7) >>>energy=np.linspace(-2, 2, 501)
>>> scale = 1.0
>>> diffusion_coefficient = 2.4e-9  # m^2/s
>>> diffusion_model=BrownianTranslationalDiffusion(name="DiffusionModel",
>>> scale=scale, diffusion_coefficient= diffusion_coefficient,)
>>> component_collections = diffusion_model.create_component_collections(Q)

See also the tutorials.

Parameters:

Name	Type	Description	Default
scale	Numeric	Scale factor for the diffusion model. Must be a non-negative number.	1.0
diffusion_coefficient	Numeric	Diffusion coefficient D in m^2/s.	1.0
Q	Q_type | None	Q values for the model. If None, Q is not set.	None
unit	str | sc.Unit	Unit of the diffusion model. Must be convertible to meV.	'meV'
name	str	Name of the diffusion model.	'BrownianTranslationalDiffusion'
display_name	str | None	Display name of the diffusion model.	'BrownianTranslationalDiffusion'
lorentzian_name	str | None	Name of the Lorentzian component. If None, it will be set to the name of the diffusion model.	None
lorentzian_display_name	str | None	Display name of the Lorentzian component. If None, it will be set to the lorentzian_name.	None
unique_name	str | None	Unique name of the diffusion model. If None, a unique name will be generated. By default, None.	None

Raises:

Type	Description
TypeError	If scale or diffusion_coefficient is not a number.
ValueError	If scale or diffusion_coefficient is negative.

Methods:

Name	Description
calculate_width	Calculate the half-width at half-maximum (HWHM) for the diffusion model.
calculate_EISF	Calculate the Elastic Incoherent Structure Factor (EISF) for the Brownian translational
calculate_QISF	Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).
create_component_collections	Create ComponentCollection components for the Brownian translational diffusion model at
__repr__	String representation of the BrownianTranslationalDiffusion model.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all variables from the diffusion model.
get_all_parameters	Get all Parameters from the diffusion model.
get_fittable_parameters	Get all fittable Parameters from the diffusion model.
get_free_parameters	Get all free Parameters from the diffusion model.
get_fit_parameters	Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
get_global_variables	Get all global variables from the diffusion model.
get_independent_variables	Get the independent variables from the diffusion model. If Q_index is provided, only the
get_component_collections	Get the ComponentCollection at the given Q index.

Attributes:

Name	Type	Description
diffusion_coefficient	Parameter	Get the diffusion coefficient parameter D.
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
scale	Parameter	Get the scale parameter of the diffusion model.
Q	np.ndarray | None	Get the Q values of the SampleModel.
lorentzian_name	str	Get the name of the Lorentzian component.
lorentzian_display_name	str | None	Get the display name of the Lorentzian component.

Attributes

diffusion_coefficient property writable

Get the diffusion coefficient parameter D.

Returns:

Type	Description
Parameter	Diffusion coefficient D in m^2/s.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

scale property writable

Get the scale parameter of the diffusion model.

Returns:

Type	Description
Parameter	Scale parameter of the diffusion model.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

lorentzian_name property writable

Get the name of the Lorentzian component.

Returns:

Type	Description
str	Name of the Lorentzian component.

lorentzian_display_name property writable

Get the display name of the Lorentzian component.

Returns:

Type	Description
str | None	Display name of the Lorentzian component, or None if not set.

Functions

calculate_width(Q=None)

Calculate the half-width at half-maximum (HWHM) for the diffusion model.

Parameters:

Name	Type	Description	Default
Q	Q_type | None	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	HWHM values in the unit of the model (e.g., meV).

calculate_EISF(Q=None)

Calculate the Elastic Incoherent Structure Factor (EISF) for the Brownian translational diffusion model.

Parameters:

Name	Type	Description	Default
Q	Q_type | None	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	EISF values (dimensionless).

calculate_QISF(Q=None)

Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).

Parameters:

Name	Type	Description	Default
Q	Q_type | None	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	QISF values (dimensionless).

create_component_collections()

Create ComponentCollection components for the Brownian translational diffusion model at given Q values.

Returns:

Type	Description
list[ComponentCollection]	List of ComponentCollections with Lorentzian components for each Q value. Each Lorentzian has a width given by \(D*Q^2\) and an area given by the scale parameter multiplied by the QISF (which is 1 for this model).

__repr__()

String representation of the BrownianTranslationalDiffusion model.

Returns:

Type	Description
str	String representation of the BrownianTranslationalDiffusion model.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables(Q_index=None)

Get all variables from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get variables from. If None, all variables from all ComponentCollections are returned, in addition to the global variables.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

Raises:

Type	Description
ValueError	If Q_index is out of bounds for the number of ComponentCollections.

get_all_parameters(Q_index=None)

Get all Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get parameters from. If None, all parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

get_fittable_parameters(Q_index=None)

Get all fittable Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fittable parameters from. If None, all fittable parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fittable Parameters from the diffusion model.

get_free_parameters(Q_index=None)

Get all free Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get free parameters from. If None, all free parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all free Parameters from the diffusion model.

get_fit_parameters(Q_index=None)

Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fit parameters from. If None, all fit parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fit Parameters from the diffusion model.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

get_global_variables()

Get all global variables from the diffusion model.

Returns:

Type	Description
list[Parameter]	A list of all global variables from the diffusion model.

get_independent_variables(Q_index=None)

Get the independent variables from the diffusion model. If Q_index is provided, only the independent variables for the specified Q value will be returned. If Q_index is None, independent variables for all Q values will be returned. These are variables that are not global but also not part of the component collections.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value for which to get the independent variables. If None, independent variables for all Q values will be included.	None

Returns:

Type	Description
list[Parameter]	List of independent variables in the model.

Raises:

Type	Description
ValueError	If Q_index is not None and is not a valid index for the Q values in the model.

get_component_collections(Q_index=None)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the desired ComponentCollection. If None, all ComponentCollections are returned.	None

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection | list[ComponentCollection]	The ComponentCollection at the specified Q index. If Q_index is None, a list of all ComponentCollections is returned.

delta_lorentz

Classes:

Name	Description
DeltaLorentz	Model of Delta function and Lorentzian with intensities given by the Debye-Waller factor. $$ I

Classes

DeltaLorentz(scale=1.0, mean_u_squared=0.0, A_0=1.0, lorentzian_width=1.0, allow_Q_variation=None, Q=None, unit='meV', name='DeltaLorentz', display_name=None, lorentzian_name='Lorentzian', lorentzian_display_name=None, delta_name='Delta function', delta_display_name=None, unique_name=None)

Model of Delta function and Lorentzian with intensities given by the Debye-Waller factor. $$ I = K \exp \left( \frac{-\langle u^2 \rangle Q^2}{3} \right)[A_0 \delta(E) + (A_1) L(E, \Gamma)] $$,

where \(K\) is the scale factor, \(\langle u^2 \rangle\) is the mean square displacement, \(Q\) is the scattering vector, \(A_0\) and \(A_1\) are the relative amplitudes of the delta function and Lorentzian, respectively, with the constraint that \(A_0+A_1=1\), and \(L(E, \Gamma)\) is the Lorentzian function with width \(\Gamma\). \(A_0\), \(A_1\) and the width of the Lorentzian can be the same at all \(Q\) or be allowed to vary with \(Q\).

Examples:

>>> Q = np.linspace(0.5, 2, 7)
>>> energy = np.linspace(-2, 2, 501)
>>> scale = 1.0
>>> mean_u_squared = 0.02
>>> A_0 = 0.7
>>> lorentzian_width = 1.0
>>> model = DeltaLorentz(
...     display_name='DiffusionModel',
...     scale=scale,
...     mean_u_squared=mean_u_squared,
...     A_0=A_0,
...     lorentzian_width=lorentzian_width,
...     allow_Q_variation={'A_0': True, 'lorentzian_width': True},
...     Q=Q,
... )

See also the tutorials.

Parameters:

Name	Type	Description	Default
scale	Numeric	Scale factor for the diffusion model. Must be a non-negative number.	1.0
mean_u_squared	Numeric	Mean square displacement in angstrom^2.	0.0
A_0	Numeric	Amplitude of the delta function.	1.0
lorentzian_width	Numeric	Width of the Lorentzian function.	1.0
allow_Q_variation	dict | None	Dict describing whether to allow Q variation of A_0 and the Lorentzian width. The dict can have the keys "A_0" and/or "lorentzian_width", with boolean values indicating whether to allow Q-dependence for each parameter. If None, no Q-dependence will be allowed.	None
Q	Q_type | None	Q values for the model. If None, Q is not set.	None
unit	str | sc.Unit	Unit of the diffusion model. Must be convertible to meV.	'meV'
name	str	Name of the diffusion model.	'DeltaLorentz'
display_name	str | None	Display name of the diffusion model.	None
lorentzian_name	str	Name of the Lorentzian component. If None, it will be set to the name of the diffusion model.	'Lorentzian'
lorentzian_display_name	str | None	Display name of the Lorentzian component. If None, it will be set to the display name of the diffusion model.	None
delta_name	str	Name of the delta function component.	'Delta function'
delta_display_name	str | None	Display name of the delta function component. If None, it will be set to the display name of the delta function component.	None
unique_name	str | None	Unique name of the diffusion model. If None, a unique name will be generated. By default, None.	None

Raises:

Type	Description
TypeError	If delta_name is not a string or if delta_display_name is not a string or None.

Methods:

Name	Description
calculate_width	Calculate the half-width at half-maximum (HWHM) for the diffusion model. If the width is
calculate_EISF	Calculate the Elastic Incoherent Structure Factor (EISF) for the diffusion model.
calculate_QISF	Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).
create_component_collections	Create ComponentCollections for the DeltaLorentz model at given Q values.
get_global_variables	Get all global variables from the diffusion model.
get_independent_variables	Get the independent variables from the diffusion model. If Q_index is provided, only the
get_all_variables	Get a list of all variables (Parameters and Descriptors) in the model.
__repr__	String representation of the DeltaLorentz model.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_parameters	Get all Parameters from the diffusion model.
get_fittable_parameters	Get all fittable Parameters from the diffusion model.
get_free_parameters	Get all free Parameters from the diffusion model.
get_fit_parameters	Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
get_component_collections	Get the ComponentCollection at the given Q index.

Attributes:

Name	Type	Description
mean_u_squared	Parameter	Get the mean square displacement parameter.
A_0	Parameter	Get the amplitude of the delta function.
A_1	Parameter	Get the amplitude of the Lorentzian function.
lorentzian_width	Parameter	Get the width of the Lorentzian function.
delta_name	str	Get the name of the delta function component.
delta_display_name	str	Get the display name of the delta function component.
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
scale	Parameter	Get the scale parameter of the diffusion model.
Q	np.ndarray | None	Get the Q values of the SampleModel.
lorentzian_name	str	Get the name of the Lorentzian component.
lorentzian_display_name	str | None	Get the display name of the Lorentzian component.

Attributes

mean_u_squared property writable

Get the mean square displacement parameter.

Returns:

Type	Description
Parameter	Mean square displacement in angstrom^2.

A_0 property writable

Get the amplitude of the delta function.

Returns:

Type	Description
Parameter	Amplitude of the delta function.

A_1 property writable

Get the amplitude of the Lorentzian function.

Returns:

Type	Description
Parameter	Amplitude of the Lorentzian function.

lorentzian_width property writable

Get the width of the Lorentzian function.

Returns:

Type	Description
Parameter	Width of the Lorentzian function.

delta_name property writable

Get the name of the delta function component.

Returns:

Type	Description
str	Name of the delta function component.

delta_display_name property writable

Get the display name of the delta function component.

Returns:

Type	Description
str	Display name of the delta function component.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

scale property writable

Get the scale parameter of the diffusion model.

Returns:

Type	Description
Parameter	Scale parameter of the diffusion model.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

lorentzian_name property writable

Get the name of the Lorentzian component.

Returns:

Type	Description
str	Name of the Lorentzian component.

lorentzian_display_name property writable

Get the display name of the Lorentzian component.

Returns:

Type	Description
str | None	Display name of the Lorentzian component, or None if not set.

Functions

calculate_width(Q=None)

Calculate the half-width at half-maximum (HWHM) for the diffusion model. If the width is allowed to vary with Q then the Q stored in the model is used and the input is ignored. If the width is not allowed to vary then the same width is returned for all Q values.

Parameters:

Name	Type	Description	Default
Q	Q_type	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	HWHM values in the unit of the model (e.g., meV).

calculate_EISF(Q=None)

Calculate the Elastic Incoherent Structure Factor (EISF) for the diffusion model.

Parameters:

Name	Type	Description	Default
Q	Q_type	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	EISF values (dimensionless).

calculate_QISF(Q=None)

Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).

Parameters:

Name	Type	Description	Default
Q	Q_type	Scattering vector in 1/angstrom.	None

Returns:

Type	Description
np.ndarray	QISF values (dimensionless).

create_component_collections()

Create ComponentCollections for the DeltaLorentz model at given Q values.

Returns:

Type	Description
list[ComponentCollection]	List of ComponentCollections with Lorentzian and delta function components for each Q value.

get_global_variables()

Get all global variables from the diffusion model.

Returns:

Type	Description
list[Parameter]	A list of all global variables from the diffusion model.

get_independent_variables(Q_index=None)

Get the independent variables from the diffusion model. If Q_index is provided, only the independent variables for the specified Q value will be returned. If Q_index is None, independent variables for all Q values will be returned.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value for which to get the independent variables. If None, independent variables for all Q values will be included.	None

Returns:

Type	Description
list[Parameter]	List of independent variables in the model.

Raises:

Type	Description
ValueError	If Q_index is not None and is not a valid index for the Q values in the model.

get_all_variables(Q_index=None)

Get a list of all variables (Parameters and Descriptors) in the model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value for which to get the variables. If None, variables for all Q values will be included.	None

Returns:

Type	Description
list[DescriptorNumber]	List of all variables in the model.

Raises:

Type	Description
ValueError	If Q_index is not None and is not a valid index for the Q values in the model.

__repr__()

String representation of the DeltaLorentz model.

Returns:

Type	Description
str	String representation of the DeltaLorentz model.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_parameters(Q_index=None)

Get all Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get parameters from. If None, all parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

get_fittable_parameters(Q_index=None)

Get all fittable Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fittable parameters from. If None, all fittable parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fittable Parameters from the diffusion model.

get_free_parameters(Q_index=None)

Get all free Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get free parameters from. If None, all free parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all free Parameters from the diffusion model.

get_fit_parameters(Q_index=None)

Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fit parameters from. If None, all fit parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fit Parameters from the diffusion model.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

get_component_collections(Q_index=None)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the desired ComponentCollection. If None, all ComponentCollections are returned.	None

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection | list[ComponentCollection]	The ComponentCollection at the specified Q index. If Q_index is None, a list of all ComponentCollections is returned.

diffusion_model_base

Classes:

Name	Description
DiffusionModelBase	Base class for constructing diffusion models.

Classes

DiffusionModelBase(scale=1.0, Q=None, unit='meV', name='DiffusionModel', display_name='DiffusionModel', lorentzian_name=None, lorentzian_display_name=None, unique_name=None)

Base class for constructing diffusion models.

Parameters:

Name	Type	Description	Default
scale	Numeric	Scale factor for the diffusion model. Must be a non-negative number.	1.0
Q	Q_type | None	Q values for the model. If None, Q is not set.	None
unit	str | sc.Unit	Unit of the diffusion model. Must be convertible to meV.	'meV'
name	str	Name of the diffusion model.	'DiffusionModel'
display_name	str | None	Display name of the diffusion model.	'DiffusionModel'
lorentzian_name	str | None	Name of the Lorentzian component. If None, it will be set to the name of the diffusion model.	None
lorentzian_display_name	str | None	Display name of the Lorentzian component. If None, it will be set to the lorentzian_name.	None
unique_name	str | None	Unique name of the diffusion model. If None, a unique name will be generated. By default, None.	None

Raises:

Type	Description
TypeError	If scale is not a number.
UnitError	If unit is not a string or scipp Unit, or if it cannot be converted to meV.
ValueError	If scale is negative.

Methods:

Name	Description
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
get_global_variables	Get all global variables from the diffusion model.
get_independent_variables	Get the independent variables from the diffusion model. If Q_index is provided, only the
get_all_variables	Get all variables from the diffusion model.
get_all_parameters	Get all Parameters from the diffusion model.
get_fittable_parameters	Get all fittable Parameters from the diffusion model.
get_free_parameters	Get all free Parameters from the diffusion model.
get_fit_parameters	Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.
create_component_collections	Create the ComponentCollections for the diffusion model based on the current Q values.
get_component_collections	Get the ComponentCollection at the given Q index.
__repr__	String representation of the Diffusion model.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.

Attributes:

Name	Type	Description
scale	Parameter	Get the scale parameter of the diffusion model.
Q	np.ndarray | None	Get the Q values of the SampleModel.
lorentzian_name	str	Get the name of the Lorentzian component.
lorentzian_display_name	str | None	Get the display name of the Lorentzian component.
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.

Attributes

scale property writable

Get the scale parameter of the diffusion model.

Returns:

Type	Description
Parameter	Scale parameter of the diffusion model.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

lorentzian_name property writable

Get the name of the Lorentzian component.

Returns:

Type	Description
str	Name of the Lorentzian component.

lorentzian_display_name property writable

Get the display name of the Lorentzian component.

Returns:

Type	Description
str | None	Display name of the Lorentzian component, or None if not set.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

Functions

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

get_global_variables()

Get all global variables from the diffusion model.

Returns:

Type	Description
list[Parameter]	A list of all global variables from the diffusion model.

get_independent_variables(Q_index=None)

Get the independent variables from the diffusion model. If Q_index is provided, only the independent variables for the specified Q value will be returned. If Q_index is None, independent variables for all Q values will be returned. These are variables that are not global but also not part of the component collections.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value for which to get the independent variables. If None, independent variables for all Q values will be included.	None

Returns:

Type	Description
list[Parameter]	List of independent variables in the model.

Raises:

Type	Description
ValueError	If Q_index is not None and is not a valid index for the Q values in the model.

get_all_variables(Q_index=None)

Get all variables from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get variables from. If None, all variables from all ComponentCollections are returned, in addition to the global variables.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

Raises:

Type	Description
ValueError	If Q_index is out of bounds for the number of ComponentCollections.

get_all_parameters(Q_index=None)

Get all Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get parameters from. If None, all parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

get_fittable_parameters(Q_index=None)

Get all fittable Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fittable parameters from. If None, all fittable parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fittable Parameters from the diffusion model.

get_free_parameters(Q_index=None)

Get all free Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get free parameters from. If None, all free parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all free Parameters from the diffusion model.

get_fit_parameters(Q_index=None)

Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fit parameters from. If None, all fit parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fit Parameters from the diffusion model.

create_component_collections()

Create the ComponentCollections for the diffusion model based on the current Q values.

Returns:

Type	Description
list[ComponentCollection]	A list of ComponentCollections corresponding to the current Q values.

get_component_collections(Q_index=None)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the desired ComponentCollection. If None, all ComponentCollections are returned.	None

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection | list[ComponentCollection]	The ComponentCollection at the specified Q index. If Q_index is None, a list of all ComponentCollections is returned.

__repr__()

String representation of the Diffusion model.

Returns:

Type	Description
str	String representation of the DiffusionModel.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

jump_translational_diffusion

Classes:

Name	Description
JumpTranslationalDiffusion	Model of Jump translational diffusion.

Classes

JumpTranslationalDiffusion(scale=1.0, diffusion_coefficient=1.0, relaxation_time=1.0, Q=None, unit='meV', name='JumpTranslationalDiffusion', display_name='JumpTranslationalDiffusion', lorentzian_name=None, lorentzian_display_name=None, unique_name=None)

Model of Jump translational diffusion.

The model consists of a Lorentzian function for each Q-value, where the width is given by

\[ \Gamma(Q) = \frac{Q^2}{1+D t Q^2}. \]

where \(D\) is the diffusion coefficient and \(t\) is the relaxation time. Q is assumed to have units of 1/angstrom. Creates ComponentCollections with Lorentzian components for given Q-values.

Examples:

>>> Q = np.linspace(0.5, 2, 7)
>>> energy = np.linspace(-2, 2, 501)
>>> scale = 1.0
>>> diffusion_coefficient = 2.4e-9  # m^2/s
>>> relaxation_time = 1.0  # ps
>>> diffusion_model = JumpTranslationalDiffusion(
...     scale=scale,
...     diffusion_coefficient=diffusion_coefficient,
...     relaxation_time=relaxation_time,
...     Q=Q,
... )
>>> component_collections = diffusion_model.create_component_collections()

See also the tutorials..

Parameters:

Name	Type	Description	Default
scale	Numeric	Scale factor for the diffusion model. Must be a non-negative number.	1.0
diffusion_coefficient	Numeric	Diffusion coefficient D in m^2/s.	1.0
relaxation_time	Numeric	Relaxation time t in ps.	1.0
Q	Q_type | None	Q values for the model. If None, Q is not set.	None
unit	str | sc.Unit	Unit of the diffusion model. Must be convertible to meV.	'meV'
name	str	Name of the diffusion model.	'JumpTranslationalDiffusion'
display_name	str | None	Display name of the diffusion model.	'JumpTranslationalDiffusion'
lorentzian_name	str | None	Name of the Lorentzian component. If None, it will be set to the name of the diffusion model with '_Lorentzian' appended. By default, None.	None
lorentzian_display_name	str | None	Display name of the Lorentzian component. If None, it will be set to the display name of the diffusion model with '_Lorentzian' appended. By default, None	None
unique_name	str | None	Unique name of the diffusion model. If None, a unique name will be generated. By default, None.	None

Raises:

Type	Description
TypeError	If scale, diffusion_coefficient, or relaxation_time are not numbers.
ValueError	If scale, diffusion_coefficient, or relaxation_time are negative.

Methods:

Name	Description
calculate_width	Calculate the half-width at half-maximum (HWHM) for the diffusion model. $\Gamma(Q) =
calculate_EISF	Calculate the Elastic Incoherent Structure Factor (EISF).
calculate_QISF	Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).
create_component_collections	Create ComponentCollection components for the diffusion model at given Q values.
__repr__	String representation of the JumpTranslationalDiffusion model.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_variables	Get all variables from the diffusion model.
get_all_parameters	Get all Parameters from the diffusion model.
get_fittable_parameters	Get all fittable Parameters from the diffusion model.
get_free_parameters	Get all free Parameters from the diffusion model.
get_fit_parameters	Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
get_global_variables	Get all global variables from the diffusion model.
get_independent_variables	Get the independent variables from the diffusion model. If Q_index is provided, only the
get_component_collections	Get the ComponentCollection at the given Q index.

Attributes:

Name	Type	Description
diffusion_coefficient	Parameter	Get the diffusion coefficient parameter D.
relaxation_time	Parameter	Get the relaxation time parameter t.
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
scale	Parameter	Get the scale parameter of the diffusion model.
Q	np.ndarray | None	Get the Q values of the SampleModel.
lorentzian_name	str	Get the name of the Lorentzian component.
lorentzian_display_name	str | None	Get the display name of the Lorentzian component.

Attributes

diffusion_coefficient property writable

Get the diffusion coefficient parameter D.

Returns:

Type	Description
Parameter	Diffusion coefficient D.

relaxation_time property writable

Get the relaxation time parameter t.

Returns:

Type	Description
Parameter	Relaxation time t in ps.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

scale property writable

Get the scale parameter of the diffusion model.

Returns:

Type	Description
Parameter	Scale parameter of the diffusion model.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

lorentzian_name property writable

Get the name of the Lorentzian component.

Returns:

Type	Description
str	Name of the Lorentzian component.

lorentzian_display_name property writable

Get the display name of the Lorentzian component.

Returns:

Type	Description
str | None	Display name of the Lorentzian component, or None if not set.

Functions

calculate_width(Q=None)

Calculate the half-width at half-maximum (HWHM) for the diffusion model. \(\Gamma(Q) = Q^2/(1+D t Q^2)\), where \(D\) is the diffusion coefficient and \(t\) is the relaxation time.

Parameters:

Name	Type	Description	Default
Q	Q_type | None	Scattering vector in 1/angstrom. Can be a single value or an array of values. If None, Q values stored in the model are used.	None

Returns:

Type	Description
np.ndarray	HWHM values in the unit of the model (e.g., meV).

calculate_EISF(Q)

Calculate the Elastic Incoherent Structure Factor (EISF).

Parameters:

Name	Type	Description	Default
Q	Q_type	Scattering vector in 1/angstrom. Can be a single value or an array of values.	required

Returns:

Type	Description
np.ndarray	EISF values (dimensionless).

calculate_QISF(Q)

Calculate the Quasi-Elastic Incoherent Structure Factor (QISF).

Parameters:

Name	Type	Description	Default
Q	Q_type	Scattering vector in 1/angstrom. Can be a single value or an array of values.	required

Returns:

Type	Description
np.ndarray	QISF values (dimensionless).

create_component_collections()

Create ComponentCollection components for the diffusion model at given Q values.

TypeError If component_display_name is not a string. If component_name is not a string.

Returns:

Type	Description
list[ComponentCollection]	List of ComponentCollections with Jump Diffusion Lorentzian components.

__repr__()

String representation of the JumpTranslationalDiffusion model.

Returns:

Type	Description
str	String representation of the JumpTranslationalDiffusion model.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_variables(Q_index=None)

Get all variables from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get variables from. If None, all variables from all ComponentCollections are returned, in addition to the global variables.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

Raises:

Type	Description
ValueError	If Q_index is out of bounds for the number of ComponentCollections.

get_all_parameters(Q_index=None)

Get all Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get parameters from. If None, all parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all Parameters from the diffusion model.

get_fittable_parameters(Q_index=None)

Get all fittable Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fittable parameters from. If None, all fittable parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fittable Parameters from the diffusion model.

get_free_parameters(Q_index=None)

Get all free Parameters from the diffusion model.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get free parameters from. If None, all free parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all free Parameters from the diffusion model.

get_fit_parameters(Q_index=None)

Get all fit Parameters from the diffusion model. This is an alias for get_free_parameters.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the ComponentCollection to get fit parameters from. If None, all fit parameters from all ComponentCollections are returned.	None

Returns:

Type	Description
list[Parameter]	A list of all fit Parameters from the diffusion model.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

get_global_variables()

Get all global variables from the diffusion model.

Returns:

Type	Description
list[Parameter]	A list of all global variables from the diffusion model.

get_independent_variables(Q_index=None)

Get the independent variables from the diffusion model. If Q_index is provided, only the independent variables for the specified Q value will be returned. If Q_index is None, independent variables for all Q values will be returned. These are variables that are not global but also not part of the component collections.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value for which to get the independent variables. If None, independent variables for all Q values will be included.	None

Returns:

Type	Description
list[Parameter]	List of independent variables in the model.

Raises:

Type	Description
ValueError	If Q_index is not None and is not a valid index for the Q values in the model.

get_component_collections(Q_index=None)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the desired ComponentCollection. If None, all ComponentCollections are returned.	None

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection | list[ComponentCollection]	The ComponentCollection at the specified Q index. If Q_index is None, a list of all ComponentCollections is returned.

instrument_model

Classes:

Name	Description
InstrumentModel	InstrumentModel represents a model of the instrument in an experiment at various Q.

Classes

InstrumentModel(display_name='MyInstrumentModel', unique_name=None, Q=None, resolution_model=None, background_model=None, energy_offset=None, unit='meV')

InstrumentModel represents a model of the instrument in an experiment at various Q.

It can contain a model of the resolution function for convolutions, of the background and an offset in the energy axis.

Parameters:

Name	Type	Description	Default
display_name	str	The display name of the InstrumentModel.	'MyInstrumentModel'
unique_name	str | None	The unique name of the InstrumentModel.	None
Q	Q_type | None	The Q values where the instrument is modelled.	None
resolution_model	ResolutionModel | SampleModel | None	The resolution model of the instrument. If a SampleModel it will be converted to a ResolutionModel. If None, an empty resolution model is created and no resolution convolution is carried out.	None
background_model	BackgroundModel | None	The background model of the instrument. If None, an empty background model is created, and the background evaluates to 0.	None
energy_offset	Numeric | None	Template energy offset of the instrument. Will be copied to each Q value. If None, the energy offset will be 0.	None
unit	str | sc.Unit	The unit of the energy axis.	'meV'

Raises:

Type	Description
TypeError	If resolution_model is not a ResolutionModel or None, or if background_model is not a BackgroundModel or None, or if energy_offset is not a number or None.

Methods:

Name	Description
clear_Q	Clear the Q values of the InstrumentModel and any associated ResolutionModel and
convert_unit	Convert the unit of the InstrumentModel.
get_all_variables	Get all variables in the InstrumentModel.
fix_resolution_parameters	Fix all parameters in the resolution model.
free_resolution_parameters	Free all parameters in the resolution model.
normalize_resolution	Normalize the resolution model to have area 1.
get_energy_offset	Get the energy offset Parameter at a specific Q index.
fix_energy_offset	Fix energy offset parameters.
free_energy_offset	Free energy offset parameters.
__repr__	Return a string representation of the InstrumentModel.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object from a full encoded
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.

Attributes:

Name	Type	Description
resolution_model	ResolutionModel	Get the resolution model of the instrument.
background_model	BackgroundModel	Get the background model of the instrument.
Q	np.ndarray | None	Get the Q values of the InstrumentModel.
unit	str | sc.Unit	Get the unit of the InstrumentModel.
energy_offset	Parameter	Get the energy offset template parameter of the instrument model.
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.

Attributes

resolution_model property writable

Get the resolution model of the instrument.

Returns:

Type	Description
ResolutionModel	The resolution model of the instrument.

background_model property writable

Get the background model of the instrument.

Returns:

Type	Description
BackgroundModel	The background model of the instrument.

Q property writable

Get the Q values of the InstrumentModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the InstrumentModel, or None if not set.

unit property writable

Get the unit of the InstrumentModel.

Returns:

Type	Description
str | sc.Unit	The unit of the InstrumentModel.

energy_offset property writable

Get the energy offset template parameter of the instrument model.

Returns:

Type	Description
Parameter	The energy offset template parameter of the instrument model.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

Functions

clear_Q(confirm=False)

Clear the Q values of the InstrumentModel and any associated ResolutionModel and BackgroundModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

convert_unit(unit_str)

Convert the unit of the InstrumentModel.

Parameters:

Name	Type	Description	Default
unit_str	str | sc.Unit	The unit to convert to.	required

Raises:

Type	Description
ValueError	If unit_str is not a valid unit string or scipp Unit.

get_all_variables(Q_index=None)

Get all variables in the InstrumentModel.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value to get variables for. If None, get variables for all Q values.	None

Raises:

Type	Description
TypeError	If Q_index is not an int or None.
IndexError	If Q_index is out of bounds for the Q values in the InstrumentModel.

Returns:

Type	Description
list[Parameter]	A list of all variables in the InstrumentModel. If Q_index is specified, only variables from the ComponentCollection at the given Q index are included. Otherwise, all variables in the InstrumentModel are included.

fix_resolution_parameters()

Fix all parameters in the resolution model.

free_resolution_parameters()

Free all parameters in the resolution model.

normalize_resolution()

Normalize the resolution model to have area 1.

get_energy_offset(Q_index=None)

Get the energy offset Parameter at a specific Q index.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value to get the energy offset for. If None, get the energy offset for all Q values.	None

Raises:

Type	Description
ValueError	If no Q values are set in the InstrumentModel.
IndexError	If Q_index is out of bounds.
TypeError	If Q_index is not an int or None.

Returns:

Type	Description
Parameter | list[Parameter]	The energy offset Parameter at the specified Q index, or a list of Parameters if Q_index is None.

fix_energy_offset(Q_index=None)

Fix energy offset parameters.

If Q_index is specified, only fix the energy offset for that Q value. If Q_index is None, fix energy offsets for all Q values.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value to fix the energy offset for. If None, fix energy offsets for all Q values.	None

free_energy_offset(Q_index=None)

Free energy offset parameters.

If Q_index is specified, only free the energy offset for that Q value. If Q_index is None, free energy offsets for all Q values.

Parameters:

Name	Type	Description	Default
Q_index	int | None	The index of the Q value to free the energy offset for. If None, free energy offsets for all Q values.	None

__repr__()

Return a string representation of the InstrumentModel.

Returns:

Type	Description
str	A string representation of the InstrumentModel.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

model_base

Classes:

Name	Description
ModelBase	Base class for Sample Models.

Classes

ModelBase(display_name='MyModelBase', unique_name=None, unit='meV', components=None, Q=None)

Base class for Sample Models.

Contains common functionality for models with components and Q dependence.

Parameters:

Name	Type	Description	Default
display_name	str	Display name of the model.	'MyModelBase'
unique_name	str | None	Unique name of the model. If None, a unique name will be generated.	None
unit	str | sc.Unit | None	Unit of the model.	'meV'
components	ModelComponent | ComponentCollection | None	Template components of the model. If None, no components are added. These components are copied into ComponentCollections for each Q value.	None
Q	Q_type | None	Q values for the model. If None, Q is not set.	None

Raises:

Type	Description
TypeError	If components is not a ModelComponent or ComponentCollection.

Methods:

Name	Description
evaluate	Evaluate the sample model at all Q for the given x values.
append_component	Append a ModelComponent or ComponentCollection to the SampleModel.
remove_component	Remove a ModelComponent from the SampleModel by its name.
clear_components	Clear all ModelComponents from the SampleModel.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
convert_unit	Convert the unit of the ComponentCollection and all its components.
fix_all_parameters	Fix all Parameters in all ComponentCollections.
free_all_parameters	Free all Parameters in all ComponentCollections.
get_all_variables	Get all Parameters and Descriptors from all ComponentCollections in the ModelBase.
get_component_collection	Get the ComponentCollection at the given Q index.
normalize_area	Normalize the area of the model across all Q values.
__repr__	Return a string representation of the ModelBase.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.

Attributes:

Name	Type	Description
components	list[ModelComponent]	Get the components of the SampleModel.
Q	np.ndarray | None	Get the Q values of the SampleModel.
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.

Attributes

components property writable

Get the components of the SampleModel.

Returns:

Type	Description
list[ModelComponent]	The components of the SampleModel.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

Functions

evaluate(x)

Evaluate the sample model at all Q for the given x values.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	Energy axis values to evaluate the model at. If a scipp Variable or DataArray is provided, the unit of the model will be converted to match the unit of x for evaluation, and the result will be returned in the same unit as x.	required

Raises:

Type	Description
ValueError	If there are no components in the model to evaluate.

Returns:

Type	Description
list[np.ndarray]	A list of numpy arrays containing the evaluated model values for each Q. The length of the list will match the number of Q values in the model.

append_component(component)

Append a ModelComponent or ComponentCollection to the SampleModel.

Parameters:

Name	Type	Description	Default
component	ModelComponent | ComponentCollection	The ModelComponent or ComponentCollection to append.	required

remove_component(name)

Remove a ModelComponent from the SampleModel by its name.

Parameters:

Name	Type	Description	Default
name	str	The name of the ModelComponent to remove.	required

clear_components()

Clear all ModelComponents from the SampleModel.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

convert_unit(unit)

Convert the unit of the ComponentCollection and all its components.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a string or sc.Unit.
Exception	If the provided unit is not compatible with the current unit.

fix_all_parameters()

Fix all Parameters in all ComponentCollections.

free_all_parameters()

Free all Parameters in all ComponentCollections.

get_all_variables(Q_index=None)

Get all Parameters and Descriptors from all ComponentCollections in the ModelBase. Parameters Ignores the Parameters and Descriptors in self._components as these are just templates.

Parameters:

Name	Type	Description	Default
Q_index	int | None	If None, get variables for all ComponentCollections. If int, get variables for the ComponentCollection at this index.	None

Raises:

Type	Description
TypeError	If Q_index is not an int or None.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
list[Parameter]	A list of all Parameters and Descriptors from the ComponentCollections in the ModelBase.

get_component_collection(Q_index)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int	The index of the desired ComponentCollection.	required

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection	The ComponentCollection at the.

normalize_area()

Normalize the area of the model across all Q values.

__repr__()

Return a string representation of the ModelBase.

Returns:

Type	Description
str	A string representation of the ModelBase.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

resolution_model

Classes:

Name	Description
ResolutionModel	ResolutionModel represents a model of the instrment resolution in an experiment at various Q.

Classes

ResolutionModel(display_name='MyResolutionModel', unique_name=None, unit='meV', components=None, Q=None)

ResolutionModel represents a model of the instrment resolution in an experiment at various Q.

Parameters:

Name	Type	Description	Default
display_name	str	Display name of the model.	'MyResolutionModel'
unique_name	str | None	Unique name of the model. If None, a unique name will be generated.	None
unit	str | sc.Unit	Unit of the model.	'meV'
components	ModelComponent | ComponentCollection | None	Template components of the model. If None, no components are added. These components are copied into ComponentCollections for each Q value.	None
Q	Q_type | None	Q values for the model. If None, Q is not set.	None

Methods:

Name	Description
append_component	Append a component to the ResolutionModel.
from_sample_model	Create a ResolutionModel from a SampleModel.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
__repr__	Return a string representation of the ModelBase.
get_all_variables	Get all Parameters and Descriptors from all ComponentCollections in the ModelBase.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
evaluate	Evaluate the sample model at all Q for the given x values.
remove_component	Remove a ModelComponent from the SampleModel by its name.
clear_components	Clear all ModelComponents from the SampleModel.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
convert_unit	Convert the unit of the ComponentCollection and all its components.
fix_all_parameters	Fix all Parameters in all ComponentCollections.
free_all_parameters	Free all Parameters in all ComponentCollections.
get_component_collection	Get the ComponentCollection at the given Q index.
normalize_area	Normalize the area of the model across all Q values.

Attributes:

Name	Type	Description
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
components	list[ModelComponent]	Get the components of the SampleModel.
Q	np.ndarray | None	Get the Q values of the SampleModel.

Attributes

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

components property writable

Get the components of the SampleModel.

Returns:

Type	Description
list[ModelComponent]	The components of the SampleModel.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

Functions

append_component(component)

Append a component to the ResolutionModel.

Does not allow DeltaFunction or Polynomial components, as these are not physical resolution components.

Parameters:

Name	Type	Description	Default
component	ModelComponent | ComponentCollection	Component(s) to append.	required

Raises:

Type	Description
TypeError	If the component is a DeltaFunction or Polynomial.

from_sample_model(sample_model, normalize_area=True, fix_parameters=True) classmethod

Create a ResolutionModel from a SampleModel.

Parameters:

Name	Type	Description	Default
sample_model	SampleModel	SampleModel to create the ResolutionModel from.	required
normalize_area	bool	Whether to normalize the components in the ResolutionModel to have area 1.	True
fix_parameters	bool	Whether to fix the parameters in the ResolutionModel.	True

Returns:

Type	Description
ResolutionModel	ResolutionModel created from the SampleModel.

Raises:

Type	Description
TypeError	If sample_model is not a SampleModel, or if normalize_area or fix_parameters are not bool.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

__repr__()

Return a string representation of the ModelBase.

Returns:

Type	Description
str	A string representation of the ModelBase.

get_all_variables(Q_index=None)

Get all Parameters and Descriptors from all ComponentCollections in the ModelBase. Parameters Ignores the Parameters and Descriptors in self._components as these are just templates.

Parameters:

Name	Type	Description	Default
Q_index	int | None	If None, get variables for all ComponentCollections. If int, get variables for the ComponentCollection at this index.	None

Raises:

Type	Description
TypeError	If Q_index is not an int or None.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
list[Parameter]	A list of all Parameters and Descriptors from the ComponentCollections in the ModelBase.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

evaluate(x)

Evaluate the sample model at all Q for the given x values.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	Energy axis values to evaluate the model at. If a scipp Variable or DataArray is provided, the unit of the model will be converted to match the unit of x for evaluation, and the result will be returned in the same unit as x.	required

Raises:

Type	Description
ValueError	If there are no components in the model to evaluate.

Returns:

Type	Description
list[np.ndarray]	A list of numpy arrays containing the evaluated model values for each Q. The length of the list will match the number of Q values in the model.

remove_component(name)

Remove a ModelComponent from the SampleModel by its name.

Parameters:

Name	Type	Description	Default
name	str	The name of the ModelComponent to remove.	required

clear_components()

Clear all ModelComponents from the SampleModel.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

convert_unit(unit)

Convert the unit of the ComponentCollection and all its components.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a string or sc.Unit.
Exception	If the provided unit is not compatible with the current unit.

fix_all_parameters()

Fix all Parameters in all ComponentCollections.

free_all_parameters()

Free all Parameters in all ComponentCollections.

get_component_collection(Q_index)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int	The index of the desired ComponentCollection.	required

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection	The ComponentCollection at the.

normalize_area()

Normalize the area of the model across all Q values.

sample_model

Classes:

Name	Description
SampleModel	SampleModel represents a model of a sample with components and diffusion models, parameterized

Classes

SampleModel(display_name='MySampleModel', unique_name=None, unit='meV', components=None, Q=None, diffusion_models=None, temperature=None, temperature_unit='K', detailed_balance_settings=None)

SampleModel represents a model of a sample with components and diffusion models, parameterized by Q and optionally temperature. Generates ComponentCollections for each Q value, combining components from the base model and diffusion models.

Applies detailed balancing based on temperature if provided.

Parameters:

Name	Type	Description	Default
display_name	str	Display name of the model.	'MySampleModel'
unique_name	str | None	Unique name of the model. If None, a unique name will be generated.	None
unit	str | sc.Unit	Unit of the model. If None,.	'meV'
components	ModelComponent | ComponentCollection | None	Template components of the model. If None, no components are added. These components are copied into ComponentCollections for each Q value.	None
Q	Q_type | None	Q values for the model. If None, Q is not set.	None
diffusion_models	DiffusionModelBase | list[DiffusionModelBase] | None	Diffusion models to include in the SampleModel. If None, no diffusion models are added.	None
temperature	float | None	Temperature for detailed balancing. If None, no detailed balancing is applied. By default, None.	None
temperature_unit	str | sc.Unit	Unit of the temperature.	'K'
detailed_balance_settings	DetailedBalanceSettings | None	Settings for detailed balancing.	None

Raises:

Type	Description
TypeError	If diffusion_models is not a DiffusionModelBase, a list of DiffusionModelBase, or None, or if temperature is not a number or None, or if detailed_balance_settings is not a DetailedBalanceSettings instance.
ValueError	If temperature is negative.

Methods:

Name	Description
append_diffusion_model	Append a DiffusionModel to the SampleModel.
remove_diffusion_model	Remove a DiffusionModel from the SampleModel by name.
clear_diffusion_models	Clear all DiffusionModels from the SampleModel.
convert_temperature_unit	Convert the unit of the temperature Parameter.
evaluate	Evaluate the sample model at all Q for the given x values.
get_all_variables	Get all Parameters and Descriptors from all ComponentCollections in the SampleModel.
__repr__	Return a string representation of the SampleModel.
to_dict	Convert an EasyScience object into a full dictionary using
from_dict	Re-create an EasyScience object with DescriptorNumber
__dir__	This creates auto-completion and helps out in iPython
__copy__	Return a copy of the object.
get_all_parameters	Get all Parameter objects as a list.
get_fittable_parameters	Get all parameters which can be fitted as a list.
get_free_parameters	Get all parameters which are currently free to be fitted as a
get_fit_parameters	This is an alias for get_free_parameters.
append_component	Append a ModelComponent or ComponentCollection to the SampleModel.
remove_component	Remove a ModelComponent from the SampleModel by its name.
clear_components	Clear all ModelComponents from the SampleModel.
clear_Q	Clear the Q values of the SampleModel, removing all component collections and their
convert_unit	Convert the unit of the ComponentCollection and all its components.
fix_all_parameters	Fix all Parameters in all ComponentCollections.
free_all_parameters	Free all Parameters in all ComponentCollections.
get_component_collection	Get the ComponentCollection at the given Q index.
normalize_area	Normalize the area of the model across all Q values.

Attributes:

Name	Type	Description
diffusion_models	list[DiffusionModelBase]	Get the diffusion models of the SampleModel.
temperature	Parameter | None	Get the temperature of the SampleModel.
temperature_unit	str | sc.Unit	Get the temperature unit of the SampleModel.
normalize_detailed_balance	bool	Get whether to divide the detailed balance factor by temperature.
use_detailed_balance	bool	Get whether to apply detailed balance to the model.
detailed_balance_settings	DetailedBalanceSettings	Get the DetailedBalanceSettings of the SampleModel.
unique_name	str	Get the unique name of the object.
display_name	str	Get a pretty display name.
name	str	Get the name of the model.
unit	str | sc.Unit | None	Get the unit of the model.
components	list[ModelComponent]	Get the components of the SampleModel.
Q	np.ndarray | None	Get the Q values of the SampleModel.

Attributes

diffusion_models property writable

Get the diffusion models of the SampleModel.

Returns:

Type	Description
list[DiffusionModelBase]	The diffusion models of the SampleModel.

temperature property writable

Get the temperature of the SampleModel.

Returns:

Type	Description
Parameter | None	The temperature Parameter of the SampleModel, or None if not set.

temperature_unit property writable

Get the temperature unit of the SampleModel.

Returns:

Type	Description
str | sc.Unit	The unit of the temperature Parameter.

normalize_detailed_balance property writable

Get whether to divide the detailed balance factor by temperature.

Returns:

Type	Description
bool	True if the detailed balance factor is divided by temperature, False otherwise.

use_detailed_balance property writable

Get whether to apply detailed balance to the model.

Returns:

Type	Description
bool	True if detailed balance is applied, False otherwise.

detailed_balance_settings property writable

Get the DetailedBalanceSettings of the SampleModel.

Returns:

Type	Description
DetailedBalanceSettings	The DetailedBalanceSettings of the SampleModel.

unique_name property writable

Get the unique name of the object.

display_name property writable

Get a pretty display name.

:return: The pretty display name.

name property writable

Get the name of the model.

Returns:

Type	Description
str	The name of the model.

unit property writable

Get the unit of the model.

Returns:

Type	Description
str | sc.Unit | None	The unit of the model.

components property writable

Get the components of the SampleModel.

Returns:

Type	Description
list[ModelComponent]	The components of the SampleModel.

Q property writable

Get the Q values of the SampleModel.

Returns:

Type	Description
np.ndarray | None	The Q values of the SampleModel, or None if not set.

Functions

append_diffusion_model(diffusion_model)

Append a DiffusionModel to the SampleModel.

Parameters:

Name	Type	Description	Default
diffusion_model	DiffusionModelBase	The DiffusionModel to append.	required

Raises:

Type	Description
TypeError	If the diffusion_model is not a DiffusionModelBase.

remove_diffusion_model(name)

Remove a DiffusionModel from the SampleModel by name.

Parameters:

Name	Type	Description	Default
name	str	The name of the DiffusionModel to remove.	required

Raises:

Type	Description
ValueError	If no DiffusionModel with the given name is found.

clear_diffusion_models()

Clear all DiffusionModels from the SampleModel.

convert_temperature_unit(unit)

Convert the unit of the temperature Parameter.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The unit to convert the temperature Parameter to.	required

Raises:

Type	Description
ValueError	If temperature is not set or conversion fails.
Exception	If the provided unit is invalid or cannot be converted.

evaluate(x)

Evaluate the sample model at all Q for the given x values.

Parameters:

Name	Type	Description	Default
x	Numeric | list | np.ndarray | sc.Variable | sc.DataArray	The x values to evaluate the model at. Can be a number, list, numpy array, scipp Variable, or scipp DataArray.	required

Returns:

Type	Description
list[np.ndarray]	List of evaluated model values for each Q.

get_all_variables(Q_index=None)

Get all Parameters and Descriptors from all ComponentCollections in the SampleModel.

Also includes temperature if set and all variables from diffusion models. Ignores the Parameters and Descriptors in self._components as these are just templates.

Parameters:

Name	Type	Description	Default
Q_index	int | None	If specified, only get variables from the ComponentCollection at the given Q index. If None, get variables from all ComponentCollections.	None

Returns:

Type	Description
list[Parameter]	List of all Parameters and Descriptors, including temperature if set and all variables from diffusion models.

__repr__()

Return a string representation of the SampleModel.

Returns:

Type	Description
str	A string representation of the SampleModel.

to_dict(skip=None)

Convert an EasyScience object into a full dictionary using SerializerBases generic convert_to_dict method.

:param skip: List of field names as strings to skip when forming the dictionary :return: encoded object containing all information to reform an EasyScience object.

from_dict(obj_dict) classmethod

Re-create an EasyScience object with DescriptorNumber attributes from a full encoded dictionary.

:param obj_dict: dictionary containing the serialized contents (from SerializerDict) of an EasyScience object :return: Reformed EasyScience object

__dir__()

This creates auto-completion and helps out in iPython notebooks.

:return: list of function and parameter names for auto- completion

__copy__()

Return a copy of the object.

get_all_parameters()

Get all Parameter objects as a list.

:return: List of Parameter objects.

get_fittable_parameters()

Get all parameters which can be fitted as a list.

:return: List of Parameter objects.

get_free_parameters()

Get all parameters which are currently free to be fitted as a list.

:return: List of Parameter objects.

get_fit_parameters()

This is an alias for get_free_parameters.

To be removed when fully moved to new base classes and minimizer can be changed.

append_component(component)

Append a ModelComponent or ComponentCollection to the SampleModel.

Parameters:

Name	Type	Description	Default
component	ModelComponent | ComponentCollection	The ModelComponent or ComponentCollection to append.	required

remove_component(name)

Remove a ModelComponent from the SampleModel by its name.

Parameters:

Name	Type	Description	Default
name	str	The name of the ModelComponent to remove.	required

clear_components()

Clear all ModelComponents from the SampleModel.

clear_Q(confirm=False)

Clear the Q values of the SampleModel, removing all component collections and their associated Parameters.

Parameters:

Name	Type	Description	Default
confirm	bool	Confirmation to clear Q values.	False

Raises:

Type	Description
ValueError	If confirm is not True.

convert_unit(unit)

Convert the unit of the ComponentCollection and all its components.

Parameters:

Name	Type	Description	Default
unit	str | sc.Unit	The new unit to convert to.	required

Raises:

Type	Description
TypeError	If the provided unit is not a string or sc.Unit.
Exception	If the provided unit is not compatible with the current unit.

fix_all_parameters()

Fix all Parameters in all ComponentCollections.

free_all_parameters()

Free all Parameters in all ComponentCollections.

get_component_collection(Q_index)

Get the ComponentCollection at the given Q index.

Parameters:

Name	Type	Description	Default
Q_index	int	The index of the desired ComponentCollection.	required

Raises:

Type	Description
TypeError	If Q_index is not an int.
IndexError	If Q_index is out of bounds for the number of ComponentCollections.

Returns:

Type	Description
ComponentCollection	The ComponentCollection at the.

normalize_area()

Normalize the area of the model across all Q values.

Functions