TOPAS-Academic V7

by Coelho Software

Brisbane, Australia

August, 2020

Australian Business Number

70 827 688 789

[email protected]

Version 7 of TOPAS-Academic Technical_Reference.pdf is now available to:

1) Degree-granting institutions comprising universities, university run institutes, laboratories and schools.

2) Synchrotron and neutron research centers.

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.

*** Use of TOPAS-Academic requires computer literacy ***

What's new New7.pdf

*** Version 7 runs on 64 bit Windows ***

Solving protein 2wfi using Amazon Cloud Computing

TOPAS-Academic is a Windows based 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.

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.

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.

John Evans involvement in TOPAS-Academic continues with unending support. His many ideas, suggestions, tutorials and rigorous testing has led to a multitude of breakthroughs and impovements.

John Evans TOPAS-Academic Page

John Evans Tutorials

John Evans Workshop Tutorials

TOPAS Wiki

There are no differences 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.

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 can be both run at the same time. 10% VAT is charged for Australian customers only.

Version 7

New Users
• 1800 Euros for first license
• 600 Euros for each additional license

Version 6 upgrading to Version 7 and starting from the oldest

For first licence

• 110 Euros if purchased within the past 3 months
• 340 Euros if purchased within the past 6 months
• 450 Euros if purchased within the past 12 months
• 790 Euros if purchased within the past 24 months
• 1120 Euros if purchased previous to the past 24 months

For additional licences

• 60 Euros if purchased within the past 3 months
• 110 Euros if purchased within the past 6 months
• 170 Euros if purchased within the past 12 months
• 280 Euros if purchased within the past 24 months
• 450 Euros if purchased previous to the past 24 months

A fee maybe charged for license transfers for computer upgrade reasons after an initial 2 year period

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.

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.

An invoice is sent to the buyer. The buyer pays by bank transfer or credit card. The Australian business details can be obtained from an Australian Government web site using the Australian Business Number listed at the top of this page.

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.

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History