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Computing for Science

The Computing for Science (CS) group supports ILL scientists, students and visitors in a number of activities including data analysis, instrument simulation and sample simulation.

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All Software

Installing the TAS software package on a MacOS computer

What do you need

  • A Macintosh with Mac OS X (Tiger 10.4 or higher).
  • The file size of the application is about 12 Mb.
  • Supported plateforms are:
    • PowerPC (PPC)
    • Macintel (x86)

Installing on your Macintosh

Download the TAS software package most appropriate to your computer. It is available in the form of a zip archive-file. One expanded the folder contents is:

  • a readMe file
  • the Filing application
  • the PkFit application
  • the Kaleidagraph documents "PkFitPlotScript.plot" and "PkFitPlotScript"

Simply drag & drop the two application files in your Applications folder.

Basic use of Filing

A printed manual of Filing is not yet available, however, this should not be a problem since the use of Filing is largely intuitive. Please refer to the tutorial for a description of a standard use of the program and to the manual of PkFit for a description of the supported file formats. The following is a list of basic actions to handle TAS data files.

  1. Open 1 to 7 data files (menu "File", item "Open"). In the open-dialogue, select a file name and click the button "Add" for each file you want to open.
  2. Click the button "Done" to exit the open-dialogue.
  3. Optionally set the energy unit, the temperature, the normalization value (menu "Options" item "Energy unit", "Temperature" or "Monitor")
  4. Optionally set the tolerance factors (menu "Options", item "Tolerances")
  5. Optionally set or edit the resolution parameters (menu "Options", item "Set resol. param.") or input a new resolution parameter set from file (menu "File", item "Open", use the file format "Resolution parameter file" in the open-dialogue)
  6. Add or combine the contents of data files and plot the new data set (menu "Filing", item "Add files" or "Combine files")
  7. Optionally plot all or some data files on the same graph (menu "Plot", item "Plot")
  8. Print the current plot (menu "File", item "Print")
  9. Save the current plot (menu "File", item "Save") to a PICT file
  10. Save the new data set to a new disk file in the ILL data format. (menu "File", item "Save")

Note that Filing accepts data files with 1 to 500 points.

Basic use of PkFit

PkFit may be used in many distinct ways that will become apparent when reading the manual, the tutorial and, when using the program. As a quick start, we list here a set of basic actions which allows TAS data to be fitted.

  1. Optionally set the preferences parameters (menu "Options")
  2. Open a data file (menu "File", item "Open")
  3. Optionally set the energy unit and the normalization value and assign data columns to the plot axes (menu "Options")
  4. Optionally add to the model a temperature factor, a kf or ki correction and/or an absorption correction (menu "Options")
  5. Optionally choose a resolution calculation method, either Cooper-Nathans or Popovici (menu "ResCal", item "Activate Resol Calc")
  6. Optionally set or edit the resolution parameters (menu "ResCal") or input a new resolution parameter set from a file
  7. Initialize the fit parameters (menu "Fit", item "Init"). PkFit defines automatically the background and the peak width.
    1. Set the number of peaks (dialogue "Number of peaks")
    2. Center the cursors in the peak and then click to initialize the peak parameters
    3. Set the peak types (dialogue "Non fitting peak parameters")
    4. Optionally convolute peak shapes with the instrument resolution function (dialogue "Non fitting peak parameters")
  8. Optionally add or remove constraints on the fit parameters (menu "Fit", item "Set fit param")
  9. Perform the fit of the model (menu "Fit" item "Fit")
  10. Print the observed points, the fitted curve and the values of the fit parameters (menu "File", item "Print")
  11. Save the current data set (if changed) to a disk file (menu "File", item "Save")
  12. Save the observed points, the fitted curve, the correction parameters and the values of the fitted parameters to a PICT file and/or to a log file (menu "File", item "Save")
  13. To treat other data files repeat steps 1 to 12. However, for a series of similar spectra, repeating step 2 and 7-12 is generally enough.
  14. Save a session file before quitting PkFit (menu "File", item "Save"). Each line of the session file contains the name of a data file, which was processed, followed by the final values of the fit parameters.

Note that PkFit accepts data files with 1 to 500 points.