This simulation module is available through the Apache-licensed Pysimxrd package.

Running under

Python==3.9.19

# pip install Pysimxrd

Example:
    from Pysimxrd import generator
    from ase.db import connect

    database = connect('demo.db')
    entry_id = 1

    x, y = generator.parser(database, entry_id)

    import matplotlib.pyplot as plt
    plt.plot(x,y)

params

Simulate X-ray diffraction patterns based on a given database file and data ID.

Parameters:
    db_file (str): Path to the database file (e.g., 'cif.db').
    data_id (int): The ID of the data entry to be processed.

Optional Parameters:
    deformation (bool, optional): Whether to apply deformation to the lattice. Defaults to False.
    sim_model (str, optional): The simulation model to use. Defaults to None.
    xrd (str, optional): The type of X-ray diffraction to simulate. Can be 'reciprocal' or 'real'. Defaults to 'reciprocal'.
    
    Sample Parameters:
    grainsize (float, optional): Grain size of the specimen in Angstroms. Defaults to 20.0.
    prefect_orientation (list of float, optional): Perfect orientation of the specimen in degrees. Defaults to [0.1, 0.1].
    lattice_extinction_ratio (float, optional): Ratio of lattice extinction in deformation. Defaults to 0.01.
    lattice_torsion_ratio (float, optional): Ratio of lattice torsion in deformation. Defaults to 0.01.
    
    Testing Condition Parameters:
    thermo_vibration (float, optional): Thermodynamic vibration, the average offset of atoms, in Angstroms. Defaults to 0.1.
    background_order (int, optional): The order of the background. Can be 4 or 6. Defaults to 6.
    background_ratio (float, optional): Ratio of scattering background intensity to peak intensity. Defaults to 0.05.
    mixture_noise_ratio (float, optional): Ratio of mixture vibration noise to peak intensity. Defaults to 0.02.
    
    Instrument Parameters:
    dis_detector2sample (int, optional): Distance between the detector and the sample in mm. Defaults to 500.
    half_height_slit_detector_H (int, optional): Half height of the slit-shaped detector in mm. Defaults to 50 (2H = 100 mm).
    half_height_sample_S (int, optional): Half height of the sample in mm. Defaults to 25 (height = 50 mm).
    zero_shift (float, optional): Zero shift of angular position in degrees. Defaults to 0.1.

Returns:
    tuple: A tuple containing the following elements:
        - x: Lattice plane distance in the x-direction (in Angstroms) if xrd='real', or diffraction angle in the x-direction (in degrees) if xrd='reciprocal'.
        - y: Corresponding diffraction intensity in the y-direction (arbitrary units).