=============
xrayutilities
=============

xrayutilities is a collection of scripts used to analyze x-ray diffraction data. 
It consists of a python package and several routines coded in C. It especially 
useful for the reciprocal space conversion of diffraction data taken with linear 
and area detectors.


Copyright (C) 2009-2013 Dominik Kriegner <dominik.kriegner@gmail.com>

Copyright (C) 2009-2013 Eugen Wintersberger <eugen.wintersberger@desy.de>



Contents
--------

* examples:           directory with example scripts and configurations
* python:             directory with the sources for the python package
* setup.py:           distutils install script used for the package installation
* xrayutilities.pdf:  pdf-file with documentation of the package

Installation
============
Installing xrayutilities is an easy process done by executing ::

  $> python setup.py install

or ::

  $> python setup.py install --prefix=<install_path>

in the source folder of xrayutilities on the command line/terminal.  The first
command installs in the systems default directories, whereas in the second
command you can manually specify the installation path.

By default the setup.py script tries to use OpenMP. If you do not want to use
OpenMP use --without-openmp option for the installation ::

  $> python setup.py --without-openmp install --prefix=<install_path>

For the installation the following requirements need to be installed on your
system

- Python
- C-compiler (preferential with OpenMP support)
- HDF5
- pytables
- scipy
- numpy
- matplotlib (optionally)

refer to your operating system documentation to find out how to install
those packages. On Microsoft Windows refer to the Documentation for the 
easiest way of the installation (python(x,y)).

On Microsoft Windows with python(x,y) it is furthermore necessary to manually
specify the C compiler used for building the extension modules using

  $> python setup.py build -c mingw32

before the installation can be performed as described above.

Installation for Python-3.X
===========================

The current developement is still focues mainly on Python-2.7, however
xrayutilies can be used with Python-3.X versions when the 2to3 tool is used to
patch the Python sources. We suggest to use

  $> 2to3 -p xrayutilities >> xrayutilities-python3.patch

to create the necessary patch. or

  $> 2to3 -p -w xrayutilities 

to change the source tree directly for use with Python3.X.

The python package configuration
================================

The following steps should only be necessary for user local installation to
ensure the python module is found by the python interpreter:
In this case the module is installed under 
<prefix>/lib[64]/python?.?/site-packages on Unix systems and
<prefix>/Lib/site-packages on Windows systems. 

If you have installed the Python package in a directory unknown to your local
Python distribution, you have to tell Python where to look for the Package.
There are several ways how to do this:

- add the directory where the package is installed to your 
  *PYTHONPATH* environment variable.

- add the path to sys.path in the .pythonrc file placed in your home 
  directory ::

    import sys
    sys.path.append("path to the xrayutilities package")

- simply apply the previous method in every script where you want to 
  use the xrayutilities package before importing the package ::

    import sys
    sys.path.append("path to the xrayutilities package")
    import xrayutilities

Obtaining the source code
=========================

The sources are hosted on sourceforge in git repository.
Use ::

  $> git clone git://git.code.sf.net/p/xrayutilities/code xrayutilities

to clone the git repository. If you would like to have commit rights 
contact one of the administrators.

UPDATE
======

if you already installed xrayutilities you can update it by navigating into
its source folder and obtain the new sources by ::

  $> git pull
 
or download the new tarball from sourceforge
(http://sf.net/projects/xrayutilities) if any code changed during the update you
need to reinstall the python package.  To determine the path in which
xrayutilities where installed previously use ::

  $> python -c "import xrayutilities as xu; print xu.__file__"
  /usr/local/lib64/python2.7/site-packages/xrayutilities/__init__.pyc

if the output is e.g.: "/usr/local/lib64/python2.7/site-packages/xrayutilities/__init__.py"
you previously installed xrayutilities in "/usr/local", which should be used
again as install path. Use ::

  $> python setup.py install --prefix=<path to install directory>

to install the updated package.


DOCUMENTATION
=============

Documention for xrayutilities is found in the xrayutilities.pdf file or on the
webpage http://xrayutilities.sourceforge.net 

The API-documentation can also be browsed by ::

  $> pydoc -p PORT
 
in any web-browser, after the installation is finished.

To build the PDF documentation from the docu-sources use:

  python setup.py build_doc -b latex
  cd build/sphinx/latex; make 
  
You will need sphinx and pdflatex including latex-recommended, latex-extra 
and fonts-recommended.

Or generate a texinfo file using 

  python setup.py build_doc -b texinfo
  cd build/sphinx/texinfo; make 


PACKAGING
=========

create a tarball for redistribution of xrayutilities without the use of git ::

  $> python setup.py sdist

creates a tarball in the directory dist, which contains everything needed for
the installation of xrayutilities