TOPAS-Academic V5

by Coelho Software

Brisbane, Australia

November, 2012

Australian Business Number

70 827 688 789

Introduction
What's new
What is TOPAS-Academic
Who is it for
Input to TOPAS-Academic
TOPAS-Academic/TOPAS comparison
Pricing
Support
Purchasing
Acknowledgements

Introduction

    Version 5 of TOPAS-Academic is now available to degree-granting institutions comprising universities, university run institutes, laboratories and schools. TOPAS-Academic comprises all the functionality of BRUKER-AXS TOPAS operating in Launch mode including all graphics and OpenGL structure editor and viewer. Launch mode is where the full functionality of TOPAS is realized.

What's new New5.pdf

What is TOPAS-Academic

    TOPAS-Academic is a Windows XP based (or later) general non-linear least squares system driven by a scripting language. Its main focus is in crystallography, solid state chemistry and optimization. At the core of TA is its superb minimization routines wrapped by a computer algebra system; it is this foundation that makes subject dependent modules such as Rietveld refinement shine. The main features include:

    • Computer algebra system for function minimization and for the application of linear/non-linear constraints.

    • A fully functional Rietveld program for laboratory x-ray diffraction, synchrotron, single crystal and neutron fixed wavelength and TOF data.

    • A simulated annealing algorithm for all systems including structure solution in real space from powder, neutron, neutron TOF and single crystal data.

    • An indexing algorithm.

    • A command line program called TC.EXE which comprises the Kernel of TA; used for batch processing.

    Tutorials describing the functionality of TOPAS-Academic, courtesy of John Evans, can be found here.

Who is it for

    TOPAS-Academic is for scientists and PhD students working in the fields of crystallography, solid state chemistry, optimization and function minimization in general. Requests for TA without crystallographic modules or as a teaching aid should be made to the author.

Input to TOPAS-Academic - Writing INP scripts

    Power users of BRUKER-AXS TOPAS use Launch mode where data input is through an editor for writing the input script known as INP format. Equipped with a good editor and help system the writing of INP scripts is straight forward.

    Editors are a personal choice and it would be unwise to expect all users to settle for any particular one. However in an effort to standardize the editing of INP files and to encourage the use of a good editor and the sharing of editor macors the open source editor jEdit (licensed under GNU General Public License, GNU GPL) is recommended.

TOPAS-Academic/TOPAS comparison

    There’s no difference between the kernel of TA and Bruker-AXS TOPAS for the same version number. TA will always comprise the latest kernel.

    There are no differences in regards to single crystal refinement, structure solution, neutron TOF and non-standard Rietveld refinement.

    There are some differences in how data input is handled for peak fitting as seen in the tutorials here.

    For standard Rietveld refinement then TOPAS offers the use of Windows dialogs.

    Indexing is different but on the whole similar - again see the tutorials here.

Pricing - Single computer/user licenses on a departmental basis

Each license will run one instance of the program on a specific computer. More than one person can of course use that computer but not at the same time; TA.EXE and TC.EXE however can both be run at the same time. 10% VAT is charged for Australian customers only.

    Version 5

      New Users

        • 1200 Euros for first license
        • 400 Euros for each additional license

      Version 4.1 users upgrading to Version 5

          50% discount for previously bought licenses

          • 600 Euros for first upgrade license
          • 200 Euros for each additional upgrade license

    A fee of 200 Euros is charged for license transfers for computer upgrade reasons after an initial 2 year period

    Version 4.1

      • 1000 Euros for first license
      • 400 Euros for each additional license

Support

    Support regarding suggested techniques and porgram operation is generously given via e-mail. However the whole sale solving of problems requiring sometimes days of work is not support; it is consulting and customers will be charged accordingly.

Purchasing

    Send an e-mail to AlanCoelho@bigpond. Include a university web address displaying your e-mail address. PhD students should supply their supervisor or department's head web and e-mail address. Additional suggestions for verifying your academic status are considered.

Acknowledgements

    BRUKER-AXS for recognisng the needs of the scientifc community and granting permanent use of TOPAS code in TOPAS-Academic.

    John Evans for continuous support, testing and guidance in the development of TA's functionality.


History - V4.1, October 2007

History - V4, October 2006


If you have queries then e-mail AlanCoelho@bigpond.com

V5 Skeleton - please do not download

please do not download

V3 Skeleton - please do not download

V4.1 Skeleton - please do not download