EasyDD software for powder diffraction

1. EasyEDEasyED
DDTaha SochiTaha Sochi
What isWhat is
EasyEDDEasyEDD* High throughput software to manage,* High throughput software to manage,
process, analyse and visualise powderprocess, 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 andquantities of data with ease and
comfort using limited time andcomfort 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 computingetc.) 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 andCreating, drawing, modifying and
clearing fitting basis functionsclearing fitting basis functions
(polynomials ≤ 6, Gauss, Lorentz(polynomials ≤ 6, Gauss, Lorentz
and pseudo-Voigt) by simple clickand pseudo-Voigt) by simple click
or press and drag actions.or press and drag actions.
@@ Non-linear least squares curveNon-linear least squares curve
fitting by Levenberg-Marquardtfitting by Levenberg-Marquardt
algorithm.algorithm.
@@ Save image in several formats.Save image in several formats.
Curve FittingCurve Fitting
Future DevelopmentFuture Development
* 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, andESRF XY data, Diamond MCA, and
Manchester ERD format. The codeManchester ERD format. The code
can be easily extended to supportcan 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). Therecognised (e.g. SRS, scalars or vectors). The
data is then stored and mapped on a 2Ddata is then stored and mapped on a 2D
colour-coded grid. Multiple tabs from differentcolour-coded grid. Multiple tabs from different
data sources can be created (and removed) atdata 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 basismultiple 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 selectedpattern, 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 andwhich the statistical indicators and
refinement parameters are displayed. Fromrefinement parameters are displayed. From
these the colour code can be changedthese 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 andvoxel mapping with graphic and
text tooltips to show all essentialtext 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 clickingintensity for any voxel by clicking
on its cell. It is also used to createon its cell. It is also used to create
basis functions for fitting. Thebasis functions for fitting. The
plotter capabilities include:plotter capabilities include:
* Spreadsheet form which interacts* Spreadsheet form which interacts
with the plotter to control thewith the plotter to control the
refinement process with plottingrefinement process with plotting
and saving capabilities to facilitateand 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 iscurrent tab where intensity is
plotted as a function of the voxelplotted as a function of the voxel
position in the tab.position in the tab.
ComponentsComponentsComponentsComponents
Mailing ListMailing List
•Send message to:Send message to:
t.sochi@mail.cryst.bbk.ac.ukt.sochi@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.