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TOPAS-Academic軟件是澳大利亞Coelho Software公司在德國Bruker-TOPAS軟件基礎上推出的專門針對教育科研單位的全譜分析軟件，用于對X射線衍射(XRD)譜線和對樣品晶體結構進行分析。
介紹
TOPAS - Academic的 V7 版現在已經可以授予學位授予機構，包括大學、大學管理學院、實驗室和學校。TOPAS - Academic 包括了Bruker - axs TOPAS的所有功能，包括所有的圖形和OpenGL結構編輯器和查看器。啟動模式是實現TOPAS的全部功能。
什么是TOPAS-Academic？
TOPAS -Academic是一個基于Windows XP的(或稍后)通用的非線性the smallest小二乘系統，由腳本語言驅動。它的主要焦點是結晶學、固態化學和優化。塔的核心是由計算機代數系統封裝的極好的例程;它是使主題依賴模塊如Rietveld細化發光的基礎。主要功能包括:
函數的計算機代數系統，以及線性/非線性約束的應用。
一種用于實驗室x射線衍射、同步加速器、單晶體和中子固定波長和TOF數據的全功能Rietveld程序。
一種模擬退火算法，適用于所有系統，包括粉末、中子、中子和單晶數據的實際空間中的結構溶液。
索引算法。
一個叫TC的命令行程序。EXE包含了TA的內核，用于批處理。
作用
對于在晶體學、固態化學等方面工作的科學家和博士來說，TOPAS -學術性研究是一個重要的課題。對助教的要求不需要晶體模塊，也不應向作者提供教學輔助。
輸入到TOPAS -學術-寫INP腳本
Bruker - axs TOPAS的電力用戶使用啟動模式，數據輸入是通過一個編輯器來編寫輸入腳本INP格式的。有一個好的編輯器和幫助系統，寫INP腳本是直接的。
編輯是個人的選擇，期望所有用戶都滿足于任何特定的要求是不明智的。然而，為了規范INP文件的編輯，并鼓勵使用一個好的編輯器和編輯macors的編輯器，開源編輯jEdit(根據GNU通用公共許可證的許可，GNU GPL)被推薦。
TOPAS-Academic / TOPAS比較
對于相同的版本號，TA的內核和Bruker - axs TOPAS之間沒有區別。
對于單晶細化、結構解決方案、中子TOF和非標準Rietveld的細化，沒有任何差異。
在如何處理數據輸入如何處理峰值匹配方面有一些不同。
對于標準的Rietveld細化，TOPAS提供了Windows對話框的使用。
索引是不同的，但在整體上是相似的
操作系統要求如下：
Version 7 runs 64 bit Windows
軟件操作界面：
功能簡要概述：
以原子分辨率解析蛋白質
使用Amazon Web Services進行云計算
使用Amazon Web Services進行云計算
PDF生成
結構查看器
英文簡介：
Version 7 of TOPAS-Academic is now available to:
1) Degree-granting institutions comprising universities, university run institutes, laboratories and schools.
2) Synchrotron and neutron research centers.
In both cases use is for research purposes and not for commercial clients of the institution. 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 is TOPAS-Academic?
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.
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
TOPAS-Academic/TOPAS comparison?
There is 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 .
For standard Rietveld refinement then TOPAS offers the use of Windows dialogs.
Indexing is different but on the whole similar - again see the tutorials.
