calculate_profile_data#
- 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.
- Parameters:
- 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
dictofstr:valuepairs Maps element names to their temperature-dependent Debye-Waller factors.
- structure
- Returns:
diffsims.sims.diffraction_simulation.ProfileSimulationThe diffraction profile corresponding to this structure and experimental conditions.