It also makes it possible to automate common tasks with scripts. Having a textual representation of all the actions performed by the user allows the actions to be logged to a le. All operations are driven by commands of the mini-language. using commands of the Fityk mini-language, which is a domain-specic language, tailored toward data processing and model composition. A weak nonclassical hydrogen bond involving the atoms N(3)H(23)O(11) may be responsible for the greater stability of the polymorphic form A of mebendazole due to the strongest electronegativity of nitrogen. Fityk comes with own domain-specic language (DSL), which is humbly called mini-language. The crystal structure determination of mebendazole form A, an anthelmintic drug, was performed for the first time by applying the DASH software program to synchrotron X-ray powder diffraction data, and supported by a satisfying Rietveld fit. to file (you can do it now using command commands > filename). It is also possible to automate Fityk by preparing a stand-alone program that writes a valid fityk script to the standard output. Fityk is a program for nonlinear fitting of analytical functions (especially peak-shaped). The advantage of Lua is that it can interact with running fityk (GUI) program. XRDUA has been developed to facilitate the execution of the complete sequence of data reduction and interpretation steps required to convert large sequences of powder diffraction patterns into a limited set of crystalline phase maps in an integrated fashion. Bindings to other languages supported by SWIG can be easily generated. However, employing these tools for the construction of crystalline phase distribution maps proves to be very difficult, especially when employing microfocused X-ray beams, as most diffraction software tools have mainly been developed having structure solution in mind and are not suitable for phase imaging purposes. Software exists to convert the twodimensional powder diffraction patterns that are recorded by these detectors to one-dimensional diffractograms, which may be analysed by the broad variety of powder diffraction software developed by the crystallography community. 18 #ifdef VALGRIND_WORKAROUND 19 #include 20 #undef LDBL_MAX_10_EXP 21 // not very correct, but seems harmless - LDBL_MAX_10_EXP is not used much 22 #define LDBL_MAX_10_EXP 799 23 #include 24 #endif 25 26 #include 27 28 #include "logic.h" 29 #include "model.h" 30 #include "data.h" 31 #include "ui.h" 32 #include "numfuncs.h" 33 #include "settings.h" 34 #include "var.h" 35 #include "LMfit.h" 36 #include "CMPfit.h" 37 #include "GAfit.h" 38 #include "NMfit.h" 39 #include "NLfit.Imaging of crystalline phase distributions in heterogeneous materials, either plane projected or in virtual cross sections of the object under investigation, can be achieved by scanning X-ray powder diffraction employing X-ray micro beams and X-ray-sensitive area detectors. 2+ 3 4 #define BUILDING_LIBFITYK 5 #include "fit.h" 6 7 #include 8 #include 9 10 // Valgrind may not like the way boost::math::erfc_inv is initialized, see 11 // 12 // If you get: 13 // terminate called after throwing an instance of 14 // 'boost::exception_detail::clone_impl >' 16 // what(): Error in function boost::math::erfc_inv(e, e): Overflow Error 17 // try this ugly workaround. info guess range shows where the guess command would locate a peak. info Pearson7) shows the formula (definition). shows the list of available function types. Copyright 2001-2013 Marcin Wojdyr 2 // Licence: GNU General Public License ver. The info command can be show useful information when constructing the model. As a special service "Fossies" has tried to format the requested source page into HTML format using (guessed) C and C++ source code syntax highlighting (style: standard) with prefixed line numbers and code folding option.Īlternatively you can here view or download the uninterpreted source code file.įor more information about "fit.cpp" see the Fossies "Dox" file reference documentation and the latest Fossies "Diffs" side-by-side code changes report: 1.3.1_vs_1.3.2.ġ // This file is part of fityk program. Fityk is free and open source, distributed under the terms of GNU General Public License, with binaries/installers available free of charge on the projects website.
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