Software available for download
Important Disclaimer
While I try to ensure that the software distributed through this web site is free of bugs
and errors, people use this software at their own risk. I cannot accept any responsibility
whatsoever for either incorrect results or for any physical, mental or other damage arising
from use of my software.
Comments
The continuing development of this software is dependent upon the support of users! If you
download and use any of this software, please send me an email,
as well as referencing the use of the software in any publications. Details for citations
are given in each manual. Without your support in this way, the programs cannot be developed!
Many of the improvements to this software arise from feedback from users. Please e-mail your comments and suggestions to me at rangel@vt.edu
If you think you have found a bug in the software, please try to check for obvious problems..... most apparent bugs are due to trivial mistakes such as incorrect data file formats (including blank lines) or inappropriate input parameters. If you really have a problem, please send me full details in an e-mail, together with all of the relevent input and output files.
Thank you!
Ross Angel
Many of the improvements to this software arise from feedback from users. Please e-mail your comments and suggestions to me at rangel@vt.edu
If you think you have found a bug in the software, please try to check for obvious problems..... most apparent bugs are due to trivial mistakes such as incorrect data file formats (including blank lines) or inappropriate input parameters. If you really have a problem, please send me full details in an e-mail, together with all of the relevent input and output files.
Thank you!
Ross Angel
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POWF: A program to convert powder diffraction datafile formats.
New version (April 2006) available here |
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EOSFIT - 5.2:
The first integrated version of EosFit to do fitting and other EoS calculations. Works in an MS-DOS box as a command-line interpreter (you have to type in commands). Still under development, so not all of the intended facilities are working yet!
EosFit5.2 handles P-V-T and just P-V data and fits Murnaghan, Birch-Murnaghan, natural strain and Vinet equations of state. Download a zip archive that includes the program, the users guide and example datafiles. Then unzip the archive and read the manual which contains further installation instructions. Last update: 08-Feb-2002. |
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EOSFIT - 6.0:
The first GUI version of EosFit, which will evolve into a single GUI-driven program allowing fitting of EoS data. Currently a collection of disconnected GUIs to enable me to learn GUI-writing and for you to do some calculations. All of these programs handle Murnaghan, Birch-Murnaghan, natural strain and Vinet equations of state.
Currently available: Users guide as a pdf file: download P-V Calculator: Does P-V calculations, provides f, F, and K and K' at pressure. View the GUI. Download the program. P-V-T Calculator: Does P-V-T calculations. Tells you the P when you have V and T (or any other combination of two from three). Ideal for that late-night P-V-T synchrotron beam-line experience! View the GUI. Download the program. |
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Single-crystal Software |
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SINGLE: Control software for four-circle diffractometers, especially optimised for precise determination of
lattice parameters. Runs under Windows. Versions are available for the Huber SMC-9000 controller and AMS
motor controllers. The software can also be run in "dummy" mode without a diffractometer
to do diffractometer calculations off-line.
Download a zip archive that includes the program, auxilliary files and manuals. Extract install04.pdf and the pdf of the distribution notes and read them for instructions as to how to install the software. If you have other diffractometer controllers you want to automate, please e-mail me for information. Last update: 7 April 2006. |
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Win-IntegrStp is a graphics-based program for Windows to
integrate step-scan data from diffractometers. It allows the user to examine individual reflections,
determine optimum profile parameters and to integrate datasets automatically or manually.
The program is described in
J. Appl. Cryst. 36, 295-300 which is also available as a pdf file:
Download article Copyright © International Union of Crystallography Download a zip archive that includes the program, the users guide, a pdf of the article, and example datafiles. Then extract the pdf file of the manual which contains further installation instructions. Current version is 3.5 (January 2006) If you are still using version 3.4 or earlier, please upgrade to the new version. |
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ABSORB is a program for Windows to calculate and apply absorption corrections to X-ray intensity data from any source (point detector or CCD).
Corrections can be made for spherical crystals, and crystals with regular or irregular shapes, and for the effects of absorption and gasket shadowing from diamond-anvil pressure cells.
It will handle Rfine and Shelx datafiles. The program is described in
J. Appl. Cryst. 37, 486-492
which is also available as a pdf file:
Download article Copyright © International Union of Crystallography Download a zip archive that includes the program, the users guide, a pdf of the article and example datafiles. Then extract the pdf file of the manual which contains further installation instructions. Current version is 6.1 (release May 2006) If you are still using version 6.0 or earlier, please upgrade to the new version. |
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AVERAGE v2.2 is a program to merge single-crystal X-ray intensity, with options to
reject outliers from sets of symmetry-equivalent data, including the effects of "diamond
dips" in diamond-anvil cell data. It can be used for data collected
with either an area detector or a point detector. It will read and write Shelx hkl and Rfine
format datafiles.
Download a zip archive that includes the program, the users guide and example datafiles. Then extract the pdf file of the manual which contains further installation instructions. Current version is 2.2 (with minor updates May 2006) If you are still using an older version, please upgrade to the new version. |
Other Sources of Crystallographic Software
| http://www.ccp14.ac.uk/ | A vast compilation of crystallographic software by Lachlan Cranswick. (Thank you, Lachlan) as well a lot of tutorials, discussion lists and other information on how to use it. |
| http://public.lanl.gov/gsas/ | Distribution and documentation site for GSAS, the Generalised Structure Analysis Software for refining both single-crystal and powder diffraction data. Written by Allen C. Larson and Robert Von Dreele. |
| EXPGUI | A graphical user interface for GSAS written by Brian Toby. Includes some tutorials. |