Reciprocal space maps generator

Python and MATLAB versions of a simple module to generate three-dimensional reciprocal space maps from X-ray diffraction data.

Download

Use

git clone https://github.com/rafaela-felix/rsm.git

for obtaining the source codes.

Requirements

The following requirements are needed for using the Python code:

• Python (version >= 3.6)
• Python packages (pip installable):
  • numpy (>= 1.22.0)
  • matplotlib (>= 3.5.0)
  • imageio (>= 2.9.0)
  • pyvista (>= 0.34.1) or any other library for mesh visualization (Paraview, vtkplotter, ParaView, Open3D, Vedo, etc)

Usage

Inside the rsm folder or any directory containing the codes,

• Call the function ReciprocalSpaceMaps in the MATLAB Command Window.

ReciprocalSpaceMaps(wl, twoth_d, phi_d, D, p, Ny, Nx, n0, m0, nb, mb, folder, fnamepng, sclfactor, Az, El, th0, dth)

• Import the module rms, then call it on a Python terminal.

from rms import rms

rsm(detector_info, scan_info, path, sclfactor, fnamepng, cmap, op, md, nd, el, az)

Basic input

The following input is required for both codes:

• path: location of image files

• fnamepng: output file name

• Detector parameters:

  • D: sample-detector distance (mm)
  • p: pixel size (mm)
  • Nx: number of pixels along xd (horizontal direction)
  • Ny: number of pixels along yd (vertical direction)
  • m0, n0: central pixel - hit by the direct beam (horizontal and vertical coordinates)

• Scan parameters:

  • wl: wavelength (angstrom)
  • twoth_d: elevation of detector arm (deg)
  • phi_d: azimuth of detector arm (deg)
  • th0: initial th value (deg)
  • dth: increment in the rocking curve angle th (deg)

• Plot parameters:

  • Az, El: Azimuthal and elevation angles of 3D plot
  • sclfactor: isointensity curve levels (% of max value)
  • md, nd: dead pixels ((horizontal and vertical coordinates, if there is)

The Python code has two additional (optional) parameters: op and cmap remaining for opacity and color of each isosurface. Also, the detector and scan parameters are expected as dictionaries (detector_info and scan_info).

Citation

If you use the codes in your research, please consider citing the following work:

@article{3d_reciprocal_space_maps,
  title={A simple recipe to create three-dimensional reciprocal space maps},
  author={Penacchio, Rafaela F. S. and Estradiote, Maurício B. and Morelhão, Sérgio L. and Fornari, Celso I. 
         and Kagerer, Philipp and Dittmar, Marco and     Müller, Simon and Reinert, Friedrich},
  year={2022},
  doi={10.48550/ARXIV.2210.05427}
  publisher = {arXiv}
}