User Guide

Int3D is a software package developed at the Institut Laue Langevin for performing the data reduction in single-crystal diffractometers with area detectors. It can also perform the data reduction for powder data in case powder experiments are carried out in these instruments.

Int3D can be easily adapted to any instrument with an area detector. The data collected by the detector is read from hdf5 files, the structure of which varies from instrument to instrument. Creating a routine to correctly read the hdf5 file is all that is needed to incorporate a new instrument. Int3D is currently able to work with data from different instruments of several neutron sources:

• Institut Laue-Langevin (ILL): D9, D10, D19 and XtremeD

• Paul Scherrer Institute (PSI): Zebra and DMC

• Australia’s Nuclear Science and Technology Organisation (ANSTO): Wombat

Int3D is a continuation of the work carried out by ILL scientists since the 1980s to develop code that allows the processing of data collected in single-crystal neutron diffraction experiments. The authors would like to acknowledge the previous work of R.F.D. Stansfield, M. Thomas, G. McIntyre, C. Wilkinson, S. Mason and M. Turner, M.S. Lehmann, P.J. Brown, A. Barthelemy, and A. Filhol.

This user guide is currently under development.

Contents:

• 1. Installation
  • 1.1. From binaries
  • 1.2. From source code
    • 1.2.1. Setting your Python environment
    • 1.2.2. Fortran compilation
• 2. Basics
  • 2.1. User interface
  • 2.2. Creating a project
  • 2.3. Instrument
  • 2.4. Crystal
  • 2.5. Scan loader
  • 2.6. Settings
  • 2.7. Initialization Files
• 3. Data Visualization
  • 3.1. 2D Viewer
    • 3.1.1. The toolbar
• 4. Rspace: a reciprocal space tool
• 5. Data Reduction
  • 5.1. Single Crystal
  • 5.2. Powder
• 6. Demos
• 7. Contact