diffractionobjectsexample.rst

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Diffraction Objects Example

This example will demonstrate how to use the DiffractionObject class in the diffpy.utils.scattering_objects.diffraction_objects module to process and analyze diffraction data.

1. We have the function q_to_tth to convert q to two theta values in degrees, and tth_to_q to do the reverse. You can use these functions with a pre-defined DiffractionObject.

   # convert q to tth
   from diffpy.utils.scattering_objects.diffraction_objects import DiffractionObject
   test = DiffractionObject(wavelength=1.54)
   test.on_q = [[0, 0.2, 0.4, 0.6, 0.8, 1], [1, 2, 3, 4, 5, 6]]
   test.q_to_tth()
   

   This function will convert your provided q array and return a two theta array in degrees. To load the converted array, you can either call test.q_to_tth() or test.on_q[0].

   Similarly, use the function tth_to_q to convert two theta values in degrees to q values.

   # convert tth to q
   from diffpy.utils.scattering_objects.diffraction_objects import DiffractionObject
   test = DiffractionObject(wavelength=1.54)
   test.on_tth = [[0, 30, 60, 90, 120, 180], [1, 2, 3, 4, 5, 6]]
   test.tth_to_q()
   

   To load the converted array, you can either call test.tth_to_q() or test.on_tth[0].

2. You can use these functions without specifying a wavelength. However, if so, the function will return an empty array, so we strongly encourage you to specify a wavelength when using these functions.

   from diffpy.utils.scattering_objects.diffraction_objects import DiffractionObject
   test = DiffractionObject()
   test.on_q = [[0, 0.2, 0.4, 0.6, 0.8, 1], [1, 2, 3, 4, 5, 6]]
   test.q_to_tth()
   

   In this case, the function will return an empty array on two theta.