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A python package for powder diffraction

Project description

Introduction

RadialX is a python package for working with x-ray powder diffraction data and for simulating x-ray powder diffraction patterns from models.

The most complete documentation is available at http://pythonhosted.org/radialx/.

Documented Functionalities

At present, the only documented functionalities of RadialX are

  1. The simulation of powder diffraction patterns from PDB files using the utility called powderx.

    If you wish to create simulated powder diffraction patterns, please see the documentation at http://pythonhosted.org/radialx/.

  2. Displaying of diffraction image header information using the utility called headerx.

Undocumented Functionalities

Other, undocumented, functionalities correspond to “modes” of the utility called profilex:

  • centering: Finding the centers of powder diffraction images in adxv binary format.
  • averaging: Radial integration (not averaging!) of one or more experimental powder diffraction patterns in adxv binary format.
  • averaging: Scaling of several powder experimental or simulated diffraction patterns to a single experimental or simulated pattern.
  • difference: Calculating the difference of two scaled radially integrated experimental powder diffraction patterns.

Although profilex is fully functional and heavily tested, its user interface (i.e. config file format, etc.) is very likely to change. For example, the modes will probably be split into different different utilities.

It is hoped that the entire RadialX package will be fully documented soon.

Project details


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