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Scientific Software

last modified 26-01-2012 18:06

The Scientific Software Group is in charge of maintaining and developing scientific software for the ESRF.

The functions are very wide, going from the development of long-term projects to day-to-day consulting and troubleshooting. The ESRF staff and visitors are free to contact us for any problem or question concerning scientific software. The most efficient way to get quick help is to use the SciSoft mailing list (available on-site only).

Objectives:

  • Implementation of new software
  • Support of existing software
  • Wide-scale search of relevant application programs

Off-line analysis, physical models and data fitting:

  • 2D data analysis: FIT2D
  • 2D imaging and handling of X-ray data: MatSpecGUI
  • 2D Powder-XRD Analysis: XRDUA
  • 2D-XRD pattern modelling of single crystals or textured poly-crystals: ANAELU
  • 3D filtered backprojection for SR computed laminography (please contact L. Helfen)
  • Analysis of ReflEXAFS Data: CARD
  • Automated batch analysis of large diffraction data sets: SMC, POI
  • Band structure program package: SPRKKR
  • Calculation of X-ray spectroscopy spectra: FDMNES (for details of the installation at the ESRF, please contact R. Wilcke)
  • Factor analysis
  • Elemental micro-mapping by dispersive XANES spectroscopy: XASMAP
  • Fluorescence tomography reconstruction (please contact P. Bleuet or C. Ferrero)
  • Forward tomography and laminography simulation: SRCL (please contact P. Mikulík or C. Ferrero)
  • Free energy calculation in molecular systems: PLUMED
  • Full potential XANES: FPX
  • High Speed Tomography Reconstruction: PyHST (please contact A. Mirone or C. Ferrero)
  • Laue Microdiffraction Data Analysis: LaueTools
  • Image analysis: ImageJ volume browser plugins
  • ImageJ plugin to filter XRD data with powder and grains: DCT tomo splitter
  • Monte Carlo for X-ray fluorescent data analysis: XRFMC-PyMCA
  • Monte Carlo for X-ray imaging and spectroscopy simulations: XRMC
  • Multidimensional fitting of XANES spectra: FitIt
  • Multiple Scattering for Spectroscopies: MsSpec
  • Multiplet Inner Shell Spectroscopy Interactive GUI: MISSING
  • Nuclear Resonant Reflectivity: REFTIM
  • Open Phonon (source and manual)
  • Phase-retrieval from inline X-ray phase contrast radiographs: ANKAphase
  • SAS data analysis of proteins and other organic molecules in solution: GENFIT
  • SAXS/GISAXS data analysis: IsGISAXS
  • SAXS/SANS data analysis software: Scatter
  • Scalar and Magnetic multilayers: PPM
  • Simulation of X-ray imaging techniques: VXI (please contact P. Duvauchelle or C. Ferrero)
  • Standing waves: DARE
  • Surface crystallography: ANA/ROD
  • Wavelet Analysis for EXAFS
  • XANES quantitative data analysis: MXAN
  • X-ray and Neutron Powder Diffraction: PEAKOC
  • X-ray and neutron reflectivity data fitting: RFit2000
  • X-Ray optics: XOP
  • X-ray Crystallography I: ObjCryst++ / FOX
  • X-ray Crystallography II: ImageD11
  • X-ray Diffraction Analysis: VISROCK
  • X-ray Fluorescence Analysis: PyMCA
  • X-ray Magnetic Circular Dichroism (AMARCORD replaced by Hilbert++, which can describe small clusters in the second quantisation formalism. For information about Hilbert++ please contact A. Mirone)
  • X-ray Standing Waves: XSWAVES (please contact O. Bauer)

Software expertise in:

X-ray optic analysis tools:

Data pre-processing and on-line analysis

  • DNA: macromolecular crystallography data collection and processing
  • EDNA: a new initiative for automation of MX experiments that will replace DNA
  • FABLE: a framework for sequencing simulation, data taking and online analysis of X-ray crystallography experiments
  • FIT2D: 2-D data analysis
  • PyMCA: X-ray Fluorescence Analysis
  • On-line processing and analysis of SAXS data by M. Sztucki
  • PRESTOPRONTO: full interface software developed to treat large sequences of EXAFS data
  • SAXS Programs by P. Boesecke
  • Utilities by P. Mikulík (unspec, spec, edf handling...)
  • XOP: X-Ray Oriented Programs (X-ray optics, data analysis, ray-tracing,...)

Automation:

  • EDNA - A new initiative for automation of MX experiments that will replace DNA
  • DNA - Macromolecular crystallography data collection and processing
  • DNABenchmark - Automatic Scientific Benchmarking Tool for DNA
  • BeamFocusServer code library - Python (please contact O. Svensson)
  • EDFExplorer - ESRF File Format converter to HDF5 container
  • Beamline simulation code library - Python/C++ (please contact O. Svensson)

Maintenance and development of software package pools:

Software collections:

Partner groups:

  • Applied Research Solutions, Chirens, France ARS
  • Chair of X-ray Microscopy, Julius-Maximilians-University, Würzburg, Germany LRM
  • Computing for Science Group, ILL, Grenoble, France CS
  • CSIRO Computational and Simulation Sciences, Australia CSIRO
  • Theoretical and Experimental Physics Group, Università Politecnica delle Marche, Ancona, Italy FIS.I.CO

 

Onsite information:

Please see the link in the left-hand navigation column for the SciSoft intranet web pages (visible to onsite visitors only).

 

 
 
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