diffcalc.ub.crystal

Crystal lattice information.

A module defining crystal lattice class and auxiliary methods for calculating crystal plane geometric properties.

Classes

Crystal(name[, system, a, b, c, alpha, ...])

Class containing crystal lattice information and auxiliary routines.

class diffcalc.ub.crystal.Crystal(name: str, system: Optional[str] = None, a: Optional[float] = None, b: Optional[float] = None, c: Optional[float] = None, alpha: Optional[float] = None, beta: Optional[float] = None, gamma: Optional[float] = None)

Class containing crystal lattice information and auxiliary routines.

Contains the lattice parameters and calculated B matrix for the crystal under test. Also Calculates the distance between planes at a given hkl value.

name

Crystal name.

Type

str

a1

Crystal lattice parameter.

Type

float

a2

Crystal lattice parameter.

Type

float

a3

Crystal lattice parameter.

Type

float

alpha1

Crystal lattice angle.

Type

float

alpha2

Crystal lattice angle.

Type

float

alpha3

Crystal lattice angle.

Type

float

system

Crystal system name.

Type

str

B

B matrix.

Type

np.ndarray

Attributes

asdict

Serialise the crystal into a JSON compatible dictionary.

Methods

get_hkl_plane_angle(hkl1, hkl2)	Calculate the angle between crystal lattice planes.
get_hkl_plane_distance(hkl)	Calculate distance between crystal lattice planes.
get_lattice()	Get all crystal name and crystal lattice parameters.
get_lattice_params()	Get crystal name and non-redundant set of crystal lattice parameters.

Create a new crystal lattice and calculates B matrix.

Parameters

• name (str) – Crystal name.

• system (Optional[float], default = None) – Crystal lattice type.

• a (Optional[float], default = None) – Crystal lattice parameter.

• b (Optional[float], default = None) – Crystal lattice parameter.

• c (Optional[float], default = None) – Crystal lattice parameter.

• alpha (Optional[float], default = None) – Crystal lattice angle.

• beta (Optional[float], default = None) – Crystal lattice angle.

• gamma (Optional[float], default = None) – Crystal lattice angle.

Attributes

asdict

Serialise the crystal into a JSON compatible dictionary.

Methods

get_hkl_plane_angle(hkl1, hkl2)	Calculate the angle between crystal lattice planes.
get_hkl_plane_distance(hkl)	Calculate distance between crystal lattice planes.
get_lattice()	Get all crystal name and crystal lattice parameters.
get_lattice_params()	Get crystal name and non-redundant set of crystal lattice parameters.

get_lattice() → Tuple[str, float, float, float, float, float, float]

Get all crystal name and crystal lattice parameters.

Returns

Crystal name and crystal lattice parameters.

Return type

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

get_lattice_params() → Tuple[str, Tuple[float, ...]]

Get crystal name and non-redundant set of crystal lattice parameters.

Returns

Crystal name and minimal set of parameters for the crystal lattice system.

Return type

Tuple[str, Tuple[float, …]]

get_hkl_plane_distance(hkl: Tuple[float, float, float]) → float

Calculate distance between crystal lattice planes.

Parameters

hkl (Tuple[float, float, float]) – Miller indices of the lattice plane.

Returns

Crystal lattice plane distance.

Return type

float

get_hkl_plane_angle(hkl1: Tuple[float, float, float], hkl2: Tuple[float, float, float]) → float

Calculate the angle between crystal lattice planes.

Parameters

• hkl1 (Tuple[float, float, float]) – Miller indices of the first lattice plane.

• hkl2 (Tuple[float, float, float]) – Miller indices of the second lattice plane.

Returns

The angle between the crystal lattice planes.

Return type

float

property asdict: Dict[str, Any]

Serialise the crystal into a JSON compatible dictionary.

Note, because the class automatically assumes all angles are in degrees, the returned angles alpha, beta and gamma are given in degrees such that the dictionary can be directly unpacked as is.

Returns

Dictionary containing properties of crystal class. Can be directly unpacked to recreate Crystal object, i.e. Crystal(**returned_dict).

Return type

Dict[str, Any]