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Institut Laue-Langevin

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

Analysis Programs for Reflectivity Data at the ILL

Neutron reflectivity data analysis descriptions have been catalogued at Uppsala University (Prof. Adrian Rennie). Many of these programs have been downloaded and installed at the ILL. This useful general reference to Neutron Reflectometry is at:
http://material.fysik.uu.se/Group_members/adrian/reflect.htm.

Index

AFIT

ampl

DATACONV

drydoc

lprof

nbcalc

Parratt32

slab_fit

slab_refine

wetdoc

wetlay


Introduction

The programs at the Institut Laue Langevin relevant to reflectivity have been drawn from a number of sources. For preliminary inspection the standard programs available for SANS can be used for correction of raw data, regrouping and simple plotting. It is impossible to meet the requirements of all experimenters for the analysis of data as this necessarily varies according to the scientific problem. However some programs have been made available for common use by their authors and it seems useful to catalogue those that are presently available at the ILL.

No responsibility can be taken by the ILL for the operation of these programs or guarantee of correctness given. Indeed, in most cases the authors have made these programs available to other users on condition that they are not guaranteed or supported and that they are to be used only for non-profit purposes. It is expected that appropriate acknowledgment of the program and the authors would be made for any use.

For simplicity the programs have been divided in to two broad categories that correspond to (1) model fitting and (2) visualisation and other utilities.

A NIST utility for calculating scattering length density, sldcalc uses the chemical formula. Another applet at NIST, reflcalc will calculate the reflectivity from a set of layer profiles.

Go to:  Index, Introduction, Model Fitting Programs, Plotting and Utilities

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Model Fitting Programs

1. AFIT

This uses Abeles method to caclculate multilayer models of reflectivity. Up to four data sets and calculations can be displayed simultaneously in different plot windows. The parameters are coupled in a manner convenient for experiments on solid/liquid interfaces. The program is written in Visual Basic and will run on PCs under Windows 3.1, Windows 9x or NT/2000/XP.

The author is Paul Thirtle of the Physical and Theoretical Chemistry Laboratory, Oxford University, U.K. who should be consulted about the availability and use of the program elsewhere. Email: paul.thirtle(at)wolfson.oxford.ac.uk. It has been installed at the ILL by Giovanna Fragneto. Email: fragneto(at)ill.fr.

2. drydoc

This fits multilayer models (up to 4 layers) to reflectivity data using optical matrix calculations according to Abeles method. It uses the FITFUN (www.ill.eu/computing/cs-software/all-softwares/clickfit/fitfun/) library developed at the ILL by Ron Ghosh.

Author: Adrian R. Rennie, Department of Physics, Uppsala Universitet, Sweden
Email: Adrian.Rennie(at)fysik.uu.se

Version 3.2 is available at the ILL on the SG Unix computers. Executable code is ~rennie/drydoc and the program requires the standard environment variables at the ILL for SANS analysis and PGPLOT. A version for DOS (and 9x & NT/2000/XP) is also available.

A short manual is available on the WWW at http://material.fysik.uu.se/Group_members/adrian/drydoc.htm which describes the models with literature references and how to use the program.

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3. lprof

Author: Adrian R. Rennie, Dept Physics, Box 530, 75121 Uppsala, Sweden Email: Adrian.Rennie(at)fysik.uu.se

Version 1.2 is available at the ILL on the SG Unix computers. Executable code is ~rennie/lprof and the program requires the standard environment variables at the ILL for SANS analysis and PGPLOT. A version for DOS (Windows 3.1, 9x & NT/2000/XP) is also available.

A short manual is available on the WWW at http://material.fysik.uu.se/Group_members/adrian/drydoc.htm which describes the models with literature references and how to use the program.

4. Parratt

This program from BENSC, Berlin fits reflectivity data using an optical calculation. It runs on PCs under Windows 9x/NT etc. Further documentation is available on the WWW at http://www.hmi.de/bensc/software/index2.html. It is available on some PC's at the ILL.

Please contact Roland Steitz at the Hahn-Meitner Institute about availability of this program elsewhere.

5. slab_fit and slab_refine

Maximum entropy analysis and refinement of relectivity data. These programs are written by D. Sivia at ISIS, RAL. Use of the programs elsewhere will require consultation with D. Sivia. The programs have been installed and maintained at the ILL by R. Cubitt Email: cubitt(at)ill.fr.

A version is available for SG Unix at the ILL and the executable code is ~cubitt/reflect/anal/slab_fit and ~cubitt/reflect/anal/slab_refine. They use the PGPLOT library and require grfont.dat in the current path.

Documentation is available in the following publication: 'Slab Fit and Refine, A Rough Users Guide' D. S. Sivia et al. Physica B 173 131-138.

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6. wetdoc

A program to fit simultaneously multiple data sets using optical matrix calculations according to Abeles method. The model comprises up to 5 layers and the layer furthest from the substrate is parameterised as a mixture with the outer medium (solvent). The parameters for the different data sets can be linked or varied independently. Different data sets to be included in simultaneous fits might include series of contrast variation.

The program uses a new modification of the FITFUN (www.ill.eu/computing/cs-software/all-softwares/clickfit/fitfun/) library developed at the ILL by Ron Ghosh. Version 1.0 is under test at the ILL. The executable for SG is ~rennie/wetd/wetdoc. A version for PCs (DOS,Windows) is also available.

Author: Adrian R. Rennie, Department of Physics, Box 530, 75121 Uppsala, Sweden
Email: Adrian.Rennie(at)fysik.uu.se

7. wetlay

This program extends wetdoc to a larger number of layers. Since, in many experiments, the several layer parameters (thickness, roughness) etc. have been characterised by other experiments, for wetlay, the layers are described in a formatted file, and a limited set may be selected and subject to the fitting procedure as in wetdoc described above.

The program uses a new modification of the FITFUN (www.ill.eu/computing/cs-software/all-softwares/clickfit/fitfun/) library developed at the ILL by Ron Ghosh. Version 1.0 is under test at the ILL. The executable for SG is ~rennie/wetd/wetlay. A version for PCs (DOS,Windows) is also available.

Author: Adrian R. Rennie, Department of Physics, Box 530, 75121 Uppsala, Sweden
Email: Adrian.Rennie(at)fysik.uu.se
Extensions: Ron Ghosh, ILL.

Go to:  Index, Introduction, Model Fitting Programs, Plotting and Utilities

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Plotting and Utilities

1. ampl

This plotting program will read simple ASCII files with columns of X, Y data and plot the on a choice of scales. It is possible to skip a number of header lines before reading the data. Up to 10 data sets can be plotted on a single set of axes. This program is useful for plotting and comparing reflectivity data.

The author is Ron Ghosh, ILL. Email: ron(at)ill.fr. The executable code is ~sans/ampl. The program uses the PGPLOT library and requires environment variables to be set. See PGPLOT. The variables are usually set-up in the standard log-in procedures for the user accounts on the LSS instrument work stations.

2. DATACONV

This interconverts a variety of data formats used in reflection experiments. In particular it can be used with histogrammed data from the time-of-flight instruments at ISIS, RAL and the the data formats generated for DRYDOC and AFIT. The program is written in Visual Basic and will run on PCs under Windows 3.1, Windows 95 or NT.

The author is Paul Thirtle of the Physical and Theoretical Chemistry Laboratory, Oxford University, U.K. who should be consulted about the availability and use of the program elsewhere. Email: paul.thirtle(at)wolfson.oxford.ac.uk. It has been installed at the ILL by Giovanna Fragneto. Email: fragneto(at)ill.fr.

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3. nbcalc

nbcalc calculates scattering length densities from the chemical formula and information on the density provided by the user. The program is written by R. Wilson Email: rwilson(at)ill.fr.

A version is available for the SG unix system at the ILL. The executable code is ~rwilson/Programs/nbcalc.

4. D17 Data Reduction

Some data reduction utilities for D17 are listed on the following page
D17 Useful Programs


Go to:  Index, Introduction, Model Fitting Programs, Plotting and Utilities

Return to: Large Scale Structures Home Page, LSS Data Treatment

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Please address any comments or report any errors to Prof. Adrian R. Rennie at:

Department of Physics, Box 530 75121 Uppsala, Sweden

Adrian.Rennie(at)fysik.uu.se

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