diffractionobjectsexample.rst

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Diffraction Objects Example

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

1. Assuming we have created a DiffractionObject called my_diffraction_pattern from a measured diffraction pattern, and we have specified the wavelength (see Section ??, to be added), we can use the q_to_tth and tth_to_q functions to convert between q and two-theta.

   # Example: convert q to tth
   my_diffraction_pattern.on_q = [[0, 0.2, 0.4, 0.6, 0.8, 1], [1, 2, 3, 4, 5, 6]]
   my_diffraction_pattern.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].

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

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

2. Both functions require a wavelength to perform conversions. Without a wavelength, they will return empty arrays. Therefore, we strongly encourage you to specify a wavelength when using these functions.

   # Example: without wavelength specified
   my_diffraction_pattern.on_q = [[0, 0.2, 0.4, 0.6, 0.8, 1], [1, 2, 3, 4, 5, 6]]
   my_diffraction_pattern.q_to_tth()    # returns an empty array