[Blends-commit] [SCM] pan branch, master, updated. 23265c795640ce03f68479f39bffe53a70eb353b

[Frédéric-Emmanuel PICCA]

The following commit has been merged in the master branch:
commit 23265c795640ce03f68479f39bffe53a70eb353b
Author: Frédéric-Emmanuel PICCA <picca at synchrotron-soleil.fr>
Date:   Thu Feb 27 15:07:28 2014 +0100

    add pyXRD

diff --git a/tasks/powder b/tasks/powder
index 3ea1425..a04706b 100644
--- a/tasks/powder
+++ b/tasks/powder
@@ -78,4 +78,41 @@ Pkg-Description: crystallography multi purpose python library
  implemented (no TOF). The GUI is self-documenting with help pages for
  every GUI page. The code is changing on a regular basis, so expect
  things to break from time to time and you should 'Update' frequently
- to stay abrest of new features as they are added.
\ No newline at end of file
+ to stay abrest of new features as they are added.
+
+Suggests: pyXRD
+Homepage: http://users.ugent.be/~madumon/pyxrd/index.html
+License: BSD-2
+Pkg-Description: matrix algorithm for X-ray diffraction patterns
+ PyXRD is a python implementation of the matrix algorithm for computer
+ modeling of X-ray diffraction (XRD) patterns of disordered lamellar
+ structures. It's goals are to:
+ .
+   * provide an easy user-interface for end-users
+   * provide basic tools for displaying and manipulating XRD patterns
+   * produce high-quality (publication-grade) figures
+   * make modelling of XRD patterns for mixed-layer clay minerals 'easy'
+   * be free and open-source (open box instead of closed box model)
+ .
+ PyXRD was written with the multi-specimen full-profile fitting method
+ in mind. A direct result is the ability to 'share' parameters among
+ similar phases. This allows for instance to have an air-dry and a
+ glycolated illite-smectite share their coherent scattering domain
+ size, but still have different basal spacings and interlayer
+ compositions for the smectite component.
+ .
+ Other features are (incomplete list):
+ .
+   * Import/export several common XRD formats (.RD, .RAW, .CPI, ASCII)
+   * simple background subtraction/addition (linear or custom patterns)
+   * smoothing patterns and adding noise to patterns
+   * peak finding and annotating (markers)
+   * custom line colors, line widths, pattern positions, ...
+   * goniometer settings (wavelengths, geometry settings, ...)
+   * specimen settings (sample length, absorption, ...)
+   * automatic parameter refinement using several algorithms, e.g.:
+      *  L BFGS B
+      *  Brute Force
+      *  Covariation Matrix Adapation Evolutionary Strategy (CMA-ES; using DEAP)
+      *  Multiple Particle Swarm Optimization (MPSO; using DEAP)
+   * scripting support

-- 
Debian Pan