In this communication we will present a data reduction software for single crystal neutron diffraction, named Int3D. This software has been initially developed to perform the data reduction for the D19 instrument of the Institut Laue Langevin (ILL), a large solid angle single crystal neutron diffractometer. However, it has been designed to be easily extended to any diffractometer operating with a 2D detector, and it will be adapted as well to the D9 and D10 single crystal diffractometers of the ILL in the near future.

Int3D consists of a graphical user interface (GUI) through which the users can visualise, interact with and process their raw data to obtain the integrated intensities of the reflections collected during the diffraction experiment. It allows to perform all the required tasks of the data reduction process: the peak search, the determination of the orientation matrix, the integration of the reflection intensity and the refinement of the cell and instrument parameters.

The application is written in PyQt. The visualization tools are based on Silx [1] and VTK [2] libraries. This allows fast and efficient 2D and 3D data visualization, which is extremely useful to validate the different steps in the data reduction process. On the other hand, all the crystallographic calculations are based on the CrysFML library [3], a crystallographic library written in Fortran. Forpy [4] is used to pass data at runtime between the GUI and the Fortran programs running in the background, coupling the visualization with the crystallographic calculations.

A demonstration of a full data reduction process carried out with Int3D can be found here [5].

References:

[1] https://www.silx.org/

[2] https://vtk.org/

[3] https://code.ill.fr/scientific-software/crysfml

[4] https://github.com/ylikx/forpy

[5] https://youtu.be/dOxVcku10dM