PDViPeR: A data manipulation tool for Powder Diffraction

PDViPeR (Powder Diffraction Visualisation, Processing and Reporting) is a BSD-licensed data manipulation and plotting tool for powder diffraction data.

Features

• Input formats: XYE, XY

• Plotting

  • Raw data
  • Stacked (y-offset) plot
  • 3D waterfall plot
  • TIFF/PNG/JPG raster output
  • PDF/SVG/EPS vector output

• Data processing

  • Merging
  • Scaling
  • Normalisation
  • Regridding
  • Zero/reference angle correction

Future features

• Metadata collation

Requirements

PDViPeR relies on the (free) Enthought Python Distribution for easy one-click installation of dependencies.

Installation

To install the correct pre-compiled binaries for the peak fitting routines run the install.sh (Linux) or install.bat (Windows) script after cloning the project. In some case you may get a message about fortran code needing to be compiled by hand. You will need the f2py tool and a fortran compiler (such as GFortran) installed. Then perfom the following steps: - cd to the fsource directory - run 'scons'

Run

To run PDViPeR, just call python on app.py from the cloned project directory:

$ python app.py

Version History

2.0 -Improvements in speed for reading a large number of datasets and 2D surface plots

-Reading of Bruker V3 RAW format data

1.1 -Improved handling of filename conventions for robustness

1.0 -Automatic curve fitting and manual curve definition for background subtraction

-Peak detection and fitting

-Rescaling and offset of both axes -Output of all active datasets into .xyz format

0.2 -Changed 2d surface plot rendering method

-More robust file renaming of processed files -Data converted to reciprocal-space units are now supported by all plot types -Improved behaviour of 3d waterfall plot quality setting

0.1 -Initial release

Known Issues

• 2d surface plot sometimes literally "loses the plot" when zooming. The symptom of this is that zooming occasionally shows a blank window. Workaround: If this occurs, click back to the Stacked plot then click back to 2d surface.

Acknowledgements

This product includes software produced by UChicago Argonne, LLC under Contract No. DE-AC02-06CH11357 with the Department of Energy. The curve fitting routines included in PDViPeR include fortran source code and python routines adapted from GSAS-II. Toby, B. H., & Von Dreele, R. B. (2013). GSAS-II: the genesis of a modern open-source all purpose crystallography software package. Journal of Applied Crystallography, 46(2), 544-549.