Metadata-Version: 1.1
Name: PyXRD
Version: 0.5.1
Summary: PyXRD is a python implementation of the matrix algorithm developed for the X-ray
diffraction analysis of disordered lamellar structures
Home-page: http://github.org/mathijs-dumon/PyXRD
Author: Mathijs Dumon
Author-email: mathijs.dumon@gmail.com
License: BSD
Description: PyXRD
        =====
        
        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):
        
         - 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
        
        INSTALLATION
        ============
        
        As of version 0.5.0 PyXRD (finally) supports standard python packaging, meaning 
        it is available from the [Python package index](https://pypi.python.org/pypi)
        and has become very easy to install for most Python users.
        
        If you're not used to (installing) Python software, see below for specific instructions.
        
        DEPENDENCIES
        ------------
        
        This is what should be present on your system.
        
         * Python 2.7.4 (other version may also work, or may not)
         * PyGTK 2.24.2 or later
         * Numpy 1.7.0 or later
         * Scipy 0.11.0 or later
         * Matplotlib 1.2.1 or later
         * PyParsing 1.5.7 or later
         * (optional) DEAP 0.9.1 or later
        
        Windows
        -------
        
        There are numereous ways to install python 'packages' or software. If you're a 
        first-time Python user and don't really care about what way it is installed,
        just download and install these, in the order given:
        
         1. [Python 2.7.4](http://www.python.org/ftp/python/2.7.4/python-2.7.4.msi)
         2. [PyGTK 2.24.2](http://ftp.gnome.org/pub/GNOME/binaries/win32/pygtk/2.24/pygtk-all-in-one-2.24.2.win32-py2.7.msi)
         3. [Numpy 1.7.0](http://sourceforge.net/projects/numpy/files/NumPy/1.7.0/numpy-1.7.0-win32-superpack-python2.7.exe/download)
         4. [Scipy 0.11.0](http://sourceforge.net/projects/scipy/files/scipy/0.11.0/scipy-0.11.0-win32-superpack-python2.7.exe/download)
         5. [Matplotlib 1.2.1](https://downloads.sourceforge.net/project/matplotlib/matplotlib/matplotlib-1.2.1/matplotlib-1.2.1.win32-py2.7.exe)
         6. [PyParsing 1.5.7](http://sourceforge.net/projects/pyparsing/files/pyparsing/pyparsing-1.5.7/pyparsing-1.5.7.win32-py2.7.exe/download)
         7. [PyXRD](https://github.com/mathijs-dumon/PyXRD/releases)
        
        At this point you should have a working version of PyXRD installed (with a desktop shortcut).
        
        If you want to use the evolutionary algorithms for parameter refinement, you'll
        need to install DEAP as well. There is currently no windows installer available
        for DEAP, so you'll need to instruct Python to fetch it from the Python package index:
        
         * Open a command line (Start button -> Search -> enter 'cmd.exe' -> press enter)
         * Type in the following command (no quotes): 
        ```
        easy_install deap
        ```
         * If all went well you should have the latest version of DEAP installed now.
         
        Linux
        -----
        
        You'll need a working version of Python 2.7 and then install all the other 
        dependencies. PyGTK is currently not easily installable from the Python package 
        index, as it needs to be compiled manually (it's a binding to the GTK libs after all...).
        
        So install these two packages from your systems package manager, terminal commands
        are given below to achieve that, but you can use your systems package manager
        if you like that better:
        
         * Debian/Ubuntu/...:
           ```sudo apt-get install python python-gtk2```
         * Fedora/Red Hat/... (not tested, gime some feedback if this works!):
            ```sudo yum install python python-gtk```
         * OpenSuSE (not tested, gime some feedback if this works!):
            ```sudo zypper install python python-gtk```
        
        Once this has been completed, keep the terminal open and issue these commands:
        
        ```
        sudo easy_install pip
        pip install --user 'pyxrd>=0.5.0'
        ```
        
        This will install everyting under your '~/.local' folder.
        
        To run PyXRD type in the following:
        
        ```
        ~/.local/bin/PyXRD
        ```
        
        Mac OS X
        --------
        
        Currently no support is given for Mac's. The main problem is getting PyGTK
        to work under Mac. There has been some succes using MacPorts and the like (from
        what I can read & tell online), but your milage may vary, and I recommend novice
        users to switch to either a Windows or Linux PC.
        
        CREDITS
        =======
        
        - [xylib](http://github.com/wojdyr/xylib/) - Has been a great help at unravelling some common XRD formats 
        
Keywords: XRD disorder mixed-layers
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python :: 2.7
Classifier: Environment :: Win32 (MS Windows)
Classifier: Environment :: X11 Applications :: Gnome
Classifier: Environment :: X11 Applications :: GTK
Classifier: Intended Audience :: End Users/Desktop
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Utilities
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Visualization
Classifier: Natural Language :: English
Classifier: License :: OSI Approved :: BSD License
