EasyEDEasyEDDDTaha SochiTaha Sochi
What is What is EasyEDDEasyEDD* High throughput software to manage, * High throughput software to manage,
process, analyse and visualise powder process, analyse and visualise powder diffraction data.diffraction data.
* The purpose is to process large * The purpose is to process large quantities of data with ease and quantities of data with ease and comfort using limited time and comfort using limited time and computing resources.computing resources.
* Combines Graphic User Interface * Combines Graphic User Interface (GUI) technology (e.g. wizards, dialogs, (GUI) technology (e.g. wizards, dialogs, tooltips, colour coding, context menus, tooltips, colour coding, context menus, etc.) with standard scientific computing etc.) with standard scientific computing techniques.techniques.
ResourcesResources
* Qt toolkit and its extensions (Qwt * Qt toolkit and its extensions (Qwt and QwtPlot3D) for GUI design.and QwtPlot3D) for GUI design.
* Extensive library of scientific * Extensive library of scientific numerical recipes. numerical recipes.
* Large number of tailored algorithms, * Large number of tailored algorithms, functions and techniques.functions and techniques.
Current StateCurrent State
ComponentsComponents
@ @ Creating, drawing, modifying and Creating, drawing, modifying and clearing fitting basis functions clearing fitting basis functions (polynomials ≤ 6, Gauss, Lorentz (polynomials ≤ 6, Gauss, Lorentz and pseudo-Voigt) by simple click and pseudo-Voigt) by simple click or press and drag actions.or press and drag actions.
@ @ Non-linear least squares curve Non-linear least squares curve fitting by Levenberg-Marquardt fitting by Levenberg-Marquardt algorithm.algorithm.
@ @ Save image in several formats.Save image in several formats.
Curve FittingCurve Fitting
Future Future DevelopmentDevelopment
* Four data file formats are * Four data file formats are currently supported: SRS 16.4, currently supported: SRS 16.4, ESRF XY data, Diamond MCA, and ESRF XY data, Diamond MCA, and Manchester ERD format. The code Manchester ERD format. The code can be easily extended to support can be easily extended to support other data formats.other data formats.
* The data files are read and automatically * The data files are read and automatically recognised (e.g. SRS, scalars or vectors). The recognised (e.g. SRS, scalars or vectors). The data is then stored and mapped on a 2D data is then stored and mapped on a 2D colour-coded grid. Multiple tabs from different colour-coded grid. Multiple tabs from different data sources can be created (and removed) at data sources can be created (and removed) at the same time.the same time.
* Correction, graphing and fitting * Correction, graphing and fitting capabilities are implemented.capabilities are implemented.
* Restraints are partly implemented.* Restraints are partly implemented.
* Curve fitting can be done on a single or * Curve fitting can be done on a single or multiple peaks using any number of basis multiple peaks using any number of basis functions with and without background.functions with and without background.
* Curve fitting can be performed for a single * Curve fitting can be performed for a single pattern, a number of randomly selected pattern, a number of randomly selected patterns, a whole tab or a number of tabs.patterns, a whole tab or a number of tabs.
* After curve fitting, a widget is created in * After curve fitting, a widget is created in which the statistical indicators and which the statistical indicators and refinement parameters are displayed. From refinement parameters are displayed. From these the colour code can be changed these the colour code can be changed according to each one of these quantities.according to each one of these quantities.
* Standard C++ library. * Standard C++ library.
* Standard GUI window with menus, * Standard GUI window with menus, toolbars and so on. toolbars and so on.
* 2D colour-coded scalable tabs for * 2D colour-coded scalable tabs for voxel mapping with graphic and voxel mapping with graphic and text tooltips to show all essential text tooltips to show all essential file and voxel properties. file and voxel properties.
* 2D plotter to obtain a graph of * 2D plotter to obtain a graph of intensity for any voxel by clicking intensity for any voxel by clicking on its cell. It is also used to create on its cell. It is also used to create basis functions for fitting. The basis functions for fitting. The plotter capabilities include:plotter capabilities include:
* Spreadsheet form which interacts * Spreadsheet form which interacts with the plotter to control the with the plotter to control the refinement process with plotting refinement process with plotting and saving capabilities to facilitate and saving capabilities to facilitate mass application of curve fitting.mass application of curve fitting.
* 3D plotter to obtain a graph of the * 3D plotter to obtain a graph of the current tab where intensity is current tab where intensity is plotted as a function of the voxel plotted as a function of the voxel position in the tab.position in the tab.
ComponentsComponentsComponentsComponents
Mailing ListMailing List•Send message to:Send message to:
[email protected]@mail.cryst.bbk.ac.uk
* Completing restraints implementation. * Completing restraints implementation.
* Implementing whole pattern decomposition. * Implementing whole pattern decomposition.
* Investigating other least squares and * Investigating other least squares and minimisation techniques. minimisation techniques.
* Cleaning and optimising the code. * Cleaning and optimising the code.
* Mapping data on a 3D grid (tab for each slice) * Mapping data on a 3D grid (tab for each slice) according to the real space coordinates.according to the real space coordinates.
* Incorporating more scientific * Incorporating more scientific functionality such as corrections, functionality such as corrections, deconvolution & final analysis. deconvolution & final analysis.
* Investigating voxels correlation. * Investigating voxels correlation.
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