diffcalc.ub.reference

Module providing objects for working with reference reflections and orientations.

Classes

Orientation(h, k, l, x, y, z, pos, tag)

Class containing reference orientation information.

OrientationList([orientations])

Class containing collection of reference orientations.

Reflection(h, k, l, pos, energy, tag)

Class containing reference reflection information.

ReflectionList([reflections])

Class containing collection of reference reflections.
class diffcalc.ub.reference.Reflection(h: float, k: float, l: float, pos: Position, energy: float, tag: str)[source]

Class containing reference reflection information.

h

h miller index.

Type:

float

k

k miller index.

Type:

float

l

l miller index.

Type:

float

pos

Diffractometer position object.

Type:

Position

energy

Beam energy in keV.

Type:

float

tag

Identifying tag for the reflection.

Type:

str

Attributes:
asdict

Serialise the object into a JSON compatible dictionary.

astuple

Return reference reflection data as tuple.

Methods

fromdict(data)

Construct Reflection instance from a JSON compatible dictionary.
h: float
k: float
l: float
pos: Position
energy: float
tag: str
property astuple: Tuple[Tuple[float, float, float], Tuple[float, float, float, float, float, float], float, str]

Return reference reflection data as tuple.

Returns:

Tuple[float, float, float, float, float, float],

float, str]

Tuple containing miller indices, position object, energy and reflection tag.

Return type:

Tuple[Tuple[float, float, float],

property asdict: Dict[str, Any]

Serialise the object into a JSON compatible dictionary.

Returns:

Dictionary containing properties of this class. Can be unpacked to recreate the object using fromdict class method.

Return type:

Dict[str, Any]

classmethod fromdict(data: Dict[str, Any]) → Reflection[source]

Construct Reflection instance from a JSON compatible dictionary.

Parameters:

data (Dict[str, Any]) – Dictionary containing properties of reflection class, must have the equivalent structure of asdict property above.

Returns:

Instance of this class created from the dictionary.

Return type:

Reflection

class diffcalc.ub.reference.ReflectionList(reflections=None)[source]

Class containing collection of reference reflections.

reflections

List containing reference reflections.

Type:

List[Reflection]

Attributes:
asdict

Serialise the object into a JSON compatible dictionary.

Methods

add_reflection(hkl, pos, energy, tag)

Add a reference reflection.

edit_reflection(idx, hkl, pos, energy, tag)

Change a reference reflection.

fromdict(data)

Construct ReflectionList instance from a JSON compatible dictionary.

get_reflection(idx)

Get a reference reflection.

get_tag_index(tag)

Get a reference reflection index.

remove_reflection(idx)

Delete a reference reflection.

swap_reflections(idx1, idx2)

Swap indices of two reference reflections.
get_tag_index(tag: str) → int[source]

Get a reference reflection index.

Get a reference reflection index for the provided reflection tag.

Parameters:

tag (str) – Identifying tag for the reflection.

Returns:

The reference reflection index.

Return type:

int

Raises:

ValueError – If tag not found in reflection list.

add_reflection(hkl: Tuple[float, float, float], pos: Position, energy: float, tag: str) → None[source]

Add a reference reflection.

Adds a reference reflection object to the reflection list.

Parameters:

  • hkl (Tuple[float, float, float]) – Miller indices of the reflection.

  • pos (Position) – Object representing diffractometer angles.

  • energy (float) – Energy of the x-ray beam.

  • tag (str) – Identifying tag for the reflection.

edit_reflection(idx: str | int, hkl: Tuple[float, float, float], pos: Position, energy: float, tag: str) → None[source]

Change a reference reflection.

Changes the reference reflection object in the reflection list.

Parameters:

  • idx (Union[str, int]) – Index or tag of the reflection to be changed.

  • hkl (Tuple[float,float,float]) – Miller indices of the reflection.

  • position (Position) – Object representing diffractometer angles.

  • energy (float) – Energy of the x-ray beam.

  • tag (str) – Identifying tag for the reflection.

Raises:

  • ValueError – Reflection with specified tag not found.

  • IndexError – Reflection with specified index not found.

get_reflection(idx: str | int) → Reflection[source]

Get a reference reflection.

Get an object representing reference reflection.

Parameters:

idx (Union[str, int]) – Index or tag of the reflection.

Returns:

Object representing reference reflection.

Return type:

Reflection

Raises:

  • ValueError – Reflection with the requested index/tan not present.

  • IndexError – Reflection with specified index not found.

remove_reflection(idx: str | int) → None[source]

Delete a reference reflection.

Parameters:

idx (Union[str, int]) – Index or tag of the deleted reflection.

Raises:

  • ValueError – Reflection with the requested index/tag not present.

  • IndexError – Reflection with specified index not found.

swap_reflections(idx1: str | int, idx2: str | int) → None[source]

Swap indices of two reference reflections.

Parameters:

  • idx1 (Union[str, int]) – Index or tag of the first reflection to be swapped.

  • idx2 (Union[str, int]) – Index or tag of the second reflection to be swapped.

Raises:

  • ValueError – Reflection with the requested index/tag not present.

  • IndexError – Reflection with specified index not found.

property asdict: List[Dict[str, Any]]

Serialise the object into a JSON compatible dictionary.

Returns:

Dictionary containing properties of this class. Can be unpacked to recreate this object using fromdict class method below.

Return type:

Dict[str, Any]

classmethod fromdict(data: List[Dict[str, Any]]) → ReflectionList[source]

Construct ReflectionList instance from a JSON compatible dictionary.

Parameters:

data (Dict[str, Any]) – Dictionary containing properties of this class, must have the equivalent structure of asdict property above.

Returns:

Instance of this class created from the dictionary.

Return type:

ReflectionList

class diffcalc.ub.reference.Orientation(h: float, k: float, l: float, x: float, y: float, z: float, pos: Position, tag: str)[source]

Class containing reference orientation information.

h

h miller index.

Type:

float

k

k miller index.

Type:

float

l

l miller index.

Type:

float

x

x coordinate in laboratory system.

Type:

float

y

y coordinate in laboratory system.

Type:

float

z

z coordinate in laboratory system.

Type:

float

pos

Diffractometer position object.

Type:

Position

tag

Identifying tag for the orientation.

Type:

str

Attributes:
asdict

Serialise the object into a JSON compatible dictionary.

astuple

Return reference orientation data as tuple.

Methods

fromdict(data)

Construct Orientation instance from a JSON compatible dictionary.
h: float
k: float
l: float
x: float
y: float
z: float
pos: Position
tag: str
property astuple: Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float, float, float, float], str]

Return reference orientation data as tuple.

Returns:

Tuple[float, float, float],

Tuple[float, float, float, float, float, float], str]

Tuple containing miller indices, laboratory frame coordinates, position object and orientation tag.

Return type:

Tuple[Tuple[float, float, float],

property asdict: Dict[str, Any]

Serialise the object into a JSON compatible dictionary.

Returns:

Dictionary containing properties of this class. Can be unpacked to recreate this object using fromdict class method below.

Return type:

Dict[str, Any]

classmethod fromdict(data: Dict[str, Any]) → Orientation[source]

Construct Orientation instance from a JSON compatible dictionary.

Parameters:

data (Dict[str, Any]) – Dictionary containing properties of this class, must have the equivalent structure to the asdict property.

Returns:

Instance of this class created from the dictionary.

Return type:

Orientation

class diffcalc.ub.reference.OrientationList(orientations=None)[source]

Class containing collection of reference orientations.

reflections

List containing reference orientations.

Type:

List[Orientation]

Attributes:
asdict

Serialise the object into a JSON compatible dictionary.

Methods

add_orientation(hkl, xyz, pos, tag)

Add a reference orientation.

edit_orientation(idx, hkl, xyz, pos, tag)

Change a reference orientation.

fromdict(data)

Construct OrientationList instance from a JSON compatible dictionary.

get_orientation(idx)

Get a reference orientation.

get_tag_index(tag)

Get a reference orientation index.

remove_orientation(idx)

Delete a reference orientation.

swap_orientations(idx1, idx2)

Swap indices of two reference orientations.
get_tag_index(tag: str) → int[source]

Get a reference orientation index.

Get a reference orientation index for the provided orientation tag.

Parameters:

tag (str) – Identifying tag for the orientation

Returns:

The reference orientation index.

Return type:

int

Raises:

ValueError – If tag not found in orientations list.

add_orientation(hkl: Tuple[float, float, float], xyz: Tuple[float, float, float], pos: Position, tag: str) → None[source]

Add a reference orientation.

Adds a reference orientation in the external diffractometer coordinate system.

Parameters:

  • hkl (Tuple[float, float, float]) – Miller index of the reference orientation.

  • xyz (Tuple[float, float, float]) – Laboratory frame coordinates of the reference orientation.

  • position (Position) – Object representing diffractometer position.

  • tag (str) – Identifying tag for the orientation.

edit_orientation(idx: str | int, hkl: Tuple[float, float, float], xyz: Tuple[float, float, float], pos: Position, tag: str) → None[source]

Change a reference orientation.

Changes a reference orientation in the external diffractometer coordinate system.

Parameters:

  • idx (str or int) – Index or tag of the orientation to be changed.

  • hkl (Tuple[float, float, float]) – Miller indices of the reference orientation.

  • xyz (:Tuple[float, float, float]) – Laboratory frame coordinates of the reference orientation.

  • pos (Position) – Object representing diffractometer position.

  • tag (str) – Identifying tag for the orientation.

Raises:

  • ValueError – Orientation with specified tag not found.

  • IndexError – Orientation with specified index not found.

get_orientation(idx: str | int) → Orientation[source]

Get a reference orientation.

Get an object representing reference orientation.

Parameters:

idx (Union[str, int]) – Index or tag of the orientation.

Returns:

Object representing reference orientation.

Return type:

Orientation

Raises:

  • ValueError – Orientation with the requested index/tag not present.

  • IndexError – Orientation with specified index not found.

remove_orientation(idx: str | int) → None[source]

Delete a reference orientation.

Parameters:

idx (Union[str, int]) – Index or tag of the deleted orientation.

Raises:

  • ValueError – Orientation with the requested index/tag not present.

  • IndexError – Orientation with specified index not found.

swap_orientations(idx1: str | int, idx2: str | int) → None[source]

Swap indices of two reference orientations.

Parameters:

  • idx1 (Union[str, int]) – Index or tag of the first orientation to be swapped.

  • idx2 (Union[str, int]) – Index or tag of the second orientation to be swapped.

Raises:

  • ValueError – Orientation with the requested index/tag not present.

  • IndexError – Orientation with specified index not found.

property asdict: List[Dict[str, Any]]

Serialise the object into a JSON compatible dictionary.

Returns:

Dictionary containing properties of this class. Can be unpacked to recreate this object using fromdict class method below.

Return type:

Dict[str, Any]

classmethod fromdict(data: List[Dict[str, Any]]) → OrientationList[source]

Construct OrientationList instance from a JSON compatible dictionary.

Parameters:

data (Dict[str, Any]) – Dictionary containing properties of this class, must have the equivalent structure to the asdict property.

Returns:

Instance of this class created from the dictionary.

Return type:

OrientationList