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manual [topas wiki]

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manual [2022/11/03 15:08] (current) – external edit 127.0.0.1
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 +====== Manual ======
 +
 +This page contains information from the topas technical reference manual and is a read only page. It's now slightly out of date so please refer to the Technical_Reference.pdf in your topas directory for more up to date information. 
 + It's left online so there is an easily searchable version of the manual.  You should also look at documents like "New7.pdf" which contains the updates from version 6 to version 7.  The pages were converted from an original word document so some of the formatting may be slightly strange - look in Technical_Reference.pdf for a prettier format.
 +
 +\\
 +To find specific parts of this file, please use the search box on the left of this page.  An alphabetical list of keywords is linked elsewhere.
 +
 +\\
 +[[Manual Part 1]] - Sections 2,3,4,5,6,7: Introduction, Parameters, Equations, Minimization, Peak Generation and Miscellaneous
 +
 +\\
 +[[Manual Part 2]] - Sections 8,9,10: Keywords, Macros, File Types
 +
 +\\
 +[[Manual Part 3]] - Sections 11,12,13,14: Charge-flipping, Indexing, Batch Mode, References
 +
 +\\
 +==== Contents: ====
 +
 +\\
 +**2        Introduction.**
 +
 +  * 2.1          Conventions. 
 +
 +  * 2.2          Input file example (INP format) 
 +
 +**3        Parameters. **
 +
 +  * 3.1          When is a parameter refined. 
 +
 +  * 3.2          User defined parameters - the prm keyword. 
 +
 +  * 3.3          Parameter constraints. 
 +
 +  * 3.4          The local keyword. 
 +
 +  * 3.5          Reporting on equation values. 
 +
 +  * 3.6          Naming of equations. 
 +
 +  * 3.7          Parameter errors and correlation matrix. 
 +
 +  * 3.8          Default parameter limits and LIMIT_MIN / LIMIT_MAX. 
 +
 +  * 3.9          Reserved parameter names. 
 +
 +  * 3.10        Val and Change reserved parameter names. 
 +**
 +4        Equation Operators and Functions. **
 +
 +  * 4.1          'If' and nested 'if' statements. 
 +
 +  * 4.2          Floating point exceptions. 
 +
 +**5        The Minimization Routines. **
 +
 +  * 5.1          The Marquardt method. 
 +
 +  * 5.2          Approximating the A matrix - the BFGS method. 
 +
 +  * 5.3          Line minimization and Parameter extrapolation. 
 +
 +  * 5.4          Minimizing on penalties only. 
 +
 +  * 5.5          Summary, Iteration and Refinement Cycle. 
 +
 +  * 5.6          quick_refine and computational issues. 
 +
 +  * 5.7          Auto_T and randomize_on_errors. 
 +
 +  * 5.8          Criteria of fit. 
 +
 +**6        Peak Generation and "peak_type". **
 +
 +  * 6.1          Source emission profiles. 
 +
 +  * 6.2          Peak generation and peak types. 
 +
 +  * 6.3          Convolution and the peak generation stack. 
 +
 +  * 6.4          Speed / Accuracy and peak_buffer_step. 
 +
 +**7        Miscellanous. **
 +
 +  * 7.1          Instrument and sample convolutions. 
 +
 +  * 7.2          Microstructure convolutions. 
 +
 +  * 7.3          Calculation of structure factors. 
 +
 +  * 7.4          Large refinements with tens of 1000s of parameters. 
 +
 +  * 7.5          Space groups, hkls and symmetry operators. 
 +
 +  * 7.6          Site identifying strings. 
 +
 +  * 7.7          Occupancies and symmetry operators. 
 +
 +  * 7.8          Pawley and Le Bail extraction. 
 +
 +  * 7.9          Anisotropic refinement models. 
 +
 +  * 7.10        Rigid bodies and bond length restraints. 
 +
 +  * 7.11        Simulated annealing and structure determination. 
 +
 +**8        Keywords. **
 +
 +  * 8.1          Data structures. 
 +
 +  * 8.2          Alphabetical listing of keywords. 
 +
 +  * 8.3          Keywords to simplify User input. 
 +
 +**9        Macros and Include Files. **
 +
 +  * 9.1          The macro directive. 
 +
 +  * 9.2          Overview.. 
 +
 +**10      File types and formats. **
 +
 +**11      Charge-flipping.. **
 +
 +  * 11.1        Charge-flipping usage. 
 +
 +  * 11.2        Charge-flipping Investigations / Tutorials. 
 +
 +  * 11.3        Charge-flipping Examples. 
 +
 +  * 11.4        Keywords in detail. 
 +
 +**12      Indexing.. **
 +
 +  * 12.1        Reprocessing solutions - DET files. 
 +
 +  * 12.2        Keywords and data structures. 
 +
 +  * 12.3        Keywords in detail. 
 +
 +  * 12.4        Identifying dominant zones. 
 +
 +  * 12.5        *** Probable causes of Failure *** 
 +
 +  * 12.6        Unique space group hkls in Powder diffraction. 
 +
 +  * 12.7        Equations in Indexing - Background. 
 +
 +**13      Batch mode operation – TC.EXE. **
 +
 +**14      References**