Incoherent X-ray diffraction calculations

Overview of Usage

Here is a description probably with examples ccchange

Module Listing

class IncoherentXray.IncoherentXrayScattering(D=1, L=1, axis='z', symmetry='scc')

ListPlanes_Cubic(latticeConstant, k)

According to the apparatus geometry, make a list of avaible reflection planes.

ReciprocalPrimitiveVectors_CubicLattice(latticeConstant=1, strain=None)

Calculate the reciprocal primitive vectors for simple cubic lattice in the presence of elastic strain.

RetrieveSpatialInformation(hkl, region, rodrigues, strain=None, scale=None, k0=12, beamwidth=0.01, systemshape=None, screenlatticesize=128)

Return a boolean array of the size hkl.shape which corresponds to the real space information that in turn corresponds to a certain region of the diffraction pattern.

Region in terms of screen coordinates in the form of a boolean array of size (screenlatticesize, screenlatticesize)

Rodriques is the typical rodrigues vector provided to the other x-ray functions.

RodriguesToSpots(rodrigues, strain=None, scale=None, k0=7, beamwidth=0.10000000000000001)

This function turns rodrigues vector field into X-ray diffraction spots. Notice that 1) Strain scales the same as the rodrigues vector. 2) Everything is based on small deformation approximation.

We assume the simple cubic lattice here.

Returns tuple of 3 arrays containing as indices

• 0: x screen position of a spot
• 1: y screen position of a spot
• 2: intensity of the spot at the given x,y position

SimulateXrayDiffractionImage(rodrigues, strain=None, scale=None, k0=12, beamwidth=0.01, hkl=None, screenlatticesize=128)

Perform the entire Incoherent X-ray simulation given a set of rodrigues vectors and produce the real-space image of the diffraction on the experimental screen.

Required parameters:

• rodrigues: a 3 vector of rotation values

Options available:

• strain: strain values for the same rodriques rotation values
• k0: center of the beam’s x-ray wavevector
• beamwidth: spread of the beam as
• hkl: a set of lattice vectors to use. If Null then use all.

VectorRotatingUnderRodriguesVector(vector, rodrigues, scale=None)

The direction of Rodrigues vector defines the rotation axis; the magnitude of Rodrigues vector defines the rotation angle.