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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: plot table

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.

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