The former approach preserves the flexibility of the input text files, which is particularly important if the RR kernel supports scripting, but it also imposes a steeper learning curve on the user. text blocks, syntax highlighting, syntax checker, wizard dialogues) or a high level of abstraction by completely shielding the user from the text files and providing input elements (check boxes, dropdown menus, buttons, spin boxes) for all options. Two fundamentally different approaches can be followed for handling input text files the GUI may provide a low level of abstraction by allowing the user to directly modify the text files while also providing supporting features ( e.g. GUIs for these RR kernels facilitate the creation of these input files, launch the refinement process, and present the diffraction pattern and refinement results to the user.
Various academic RR programs, including the well established Fullprof.2k (Rodriguez-Carvajal, 2001 ▸), GSAS (Larson & Von Dreele, 1994 ▸) and BGMN (Bergmann et al., 1998 ▸), read this information from one or several text files created by the user and provided to the core program upon execution.
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Rietveld refinement (RR) software that is used to evaluate powder X-ray diffraction (XRD) data files requires various input data besides the measured raw scan, such as crystal structure information, instrument configuration information or an instrument resolution function, and a specification of the refinement strategy. As the primary focus of these developers is on improving the users’ experience rather than on enhancing the core functionality of the software, their motivation to create a GUI complying with modern standards and expectations is likely to be high. However, if the software reaches a critical popularity, independent developers with or without relations to the core developer team may decide to provide an improved GUI to facilitate the use of the software.
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Authors not pursuing commercial interests and providing their academic software for free may further not see sufficient benefit in a growing user base to justify the efforts to develop a modern, feature-rich and complete GUI, and instead provide a basic GUI or none at all. Particularly, the development of a modern GUI takes considerable resources and does not contribute to the scientific value. In contrast to commercial software, whose developers need to target the largest possible user base and thus provide an accessible and attractive package with the very first public release, it is quite common for academic software to still lack convenience features after years of public availability. As at that time the user base is often limited to the developer and possibly a small group in the developer’s vicinity, convenience features such as a graphical user interface (GUI) and documentation are addressed with low priority. The developer initially focuses on the implementation of the numerical algorithm in order for the software to provide the minimum required functionality. Academic software often arises from the need of a researcher or engineer to solve a specific computational problem.
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