DiffractionGenerator.calculate_profile_data(structure, reciprocal_radius=1.0, minimum_intensity=0.001, debye_waller_factors={})[source]#

Calculates a one dimensional diffraction profile for a structure.

  • structure (diffpy.structure.structure.Structure) – The structure for which to calculate the diffraction profile.

  • reciprocal_radius (float) – The maximum radius of the sphere of reciprocal space to sample, in reciprocal angstroms.

  • minimum_intensity (float) – The minimum intensity required for a diffraction peak to be considered real. Deals with numerical precision issues.

  • debye_waller_factors (dict of str:value pairs) – Maps element names to their temperature-dependent Debye-Waller factors.


The diffraction profile corresponding to this structure and experimental conditions.

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