xraytools

xraytools is a Python module I created to assist in my X-ray scattering experiment planning. It includes functions for calculating sample-to-detector distances, scattering vector ranges, critical angles, attenuation coefficients, transmission through materials, and more. I hope you also find it useful.

Here are some example outputs from xraytools:

Features

• Calculate sample-to-detector distance (SDD) for various detector configurations.
• Determine Q-range for different beam positions.
• Compute critical angles for total external reflection.
• Find X-ray absorption edges for elements.
• Calculate attenuation coefficients and transmission through various materials and solutions.

Installation

Clone the repository and import the module into your Python project:

git clone https://github.com/yourusername/xraytools.git

Requirements

To use the xraytools module, you'll need to have the following prerequisites:

• Python 3.6+: The module requires Python 3.6 or higher.
• NumPy: For numerical computations.
• PrettyTable: For displaying tables in a readable format.
• Matplotlib (optional): For plotting data visualizations, if required.
• xraydb: For X-ray spectroscopy data.

To install the required packages, you can use the following command:

pip install numpy PrettyTable matplotlib xraydb

Usage

Import the xraytools module and call its functions as needed. Below are examples and short descriptions of each function:

1. calc_sdd

xraytools.calc_sdd(length_y=100, length_x=100, energy=12000, max_q=2.0)

Calculates the sample-to-detector distance (SDD) required to achieve a specified maximum scattering vector (Q) at the edge or corner of the detector for different beam positions.

2. calc_qrange

xraytools.calc_qrange(length_y=100, length_x=100, bs_radius=5, energy=12000, sdd=500)

Determines the range of scattering vectors (Q) accessible given a specific sample-to-detector distance (SDD) and beamstop radius for various beam positions on the detector.

3. calc_critical_angle

xraytools.calc_critical_angle(energy=12000, stoichiometry='SiO2', density=2.65)

Calculates the critical angle for total external reflection for a given material and energy.

4. calc_critical_angle_table

xraytools.calc_critical_angle_table(energies=[8000, 10000, 12000], stoichiometries=['SiO2', 'Al2O3'], densities=[2.65, 3.95])

Generates a table of critical angles for multiple materials and energies.

5. calc_yoneda_material

xraytools.calc_yoneda_material(incident_deg=0.5, energy=12000, stoichiometry='SiO2', density=2.65)

Calculates the Yoneda peak position for a given material and incident angle.

6. calc_yoneda_critical

xraytools.calc_yoneda_critical(incident_deg=0.5, energy=12000, crit_deg=0.2)

Calculates the Yoneda peak position using a specified critical angle.

7. find_xray_edges

xraytools.find_xray_edges(element='Fe')

Finds the X-ray absorption edges for a specified element.

8. calc_mu

xraytools.calc_mu(energy=12000, stoichiometry='SiO2', density=2.65)

Calculates the linear attenuation coefficient (mu) for a material at a specified energy.

9. calc_mu_list

xraytools.calc_mu_list(energies=[8000, 10000, 12000], stoichiometry='SiO2', density=2.65)

Calculates the linear attenuation coefficients (mu) for a material over a range of energies.

10. calc_mu_grid

xraytools.calc_mu_grid(energies=[8000, 10000, 12000], stoichiometries=['SiO2', 'Al2O3'], densities=[2.65, 3.95])

Calculates and displays the attenuation lengths for multiple materials over a range of energies.

11. calc_transmission

xraytools.calc_transmission(energy=12000, stoichiometry='SiO2', density=2.65, thickness=1)

Calculates the transmission of X-rays through a material of specified thickness.

12. calc_transmission_list

xraytools.calc_transmission_list(energies=[8000, 10000, 12000], stoichiometry='SiO2', density=2.65, thickness=1)

Calculates the transmission of X-rays through a material of specified thickness over a range of energies.

13. calc_transmission_grid

xraytools.calc_transmission_grid(energies=[8000, 10000, 12000], stoichiometries=['SiO2', 'Al2O3'], densities=[2.65, 3.95], thicknesses=[1, 2])

Calculates and displays the transmission of X-rays through multiple materials and thicknesses over a range of energies.

14. calc_solution_transmission

xraytools.calc_solution_transmission(
    energies=[8000, 10000, 12000],
    solvent_stoich='H2O', 
    solvent_dens=1.0, 
    solute_stoich='NaCl', 
    solute_dens=2.165, 
    mg_per_ml=100, 
    cap_diam=1
)

Calculates the transmission of X-rays through a solution in a capillary, accounting for both solvent and solute contributions.

License

This project is licensed under the MIT License. See the LICENSE file for details.

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Feel free to contact me with any questions or suggestions. Happy scattering!