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GUI for PDF simulation and structure refinement.

Project description

PDFgui - graphical user interface for real space structure refinement.

PDFgui is a friendly interface to PDFfit2 refinement engine, with many powerful extensions. To get started, please open the manual from the help menu and follow the tutorial instructions. A detailed description is available in the doc/Farrow-jpcm-2007.pdf paper.

REQUIREMENTS

PDFgui requires Python 2.5 and several third-party libraries that are used by PDFgui or other necessary components from the DiffPy library.

setuptools – software distribution tools for Python wxPython – graphical user interface toolkit for Python numpy – numerical mathematics and fast array operations for Python matplotlib – plotting library and interactive interface python-dev – header files for interfacing Python with C GSL – GNU Scientific Library for C g++ – GNU C++ compiler

On Ubuntu Linux the required software can be easily installed using the system package manager:

sudo aptitude install
python-setuptools python-wxtools python-numpy python-matplotlib python-dev libgsl0-dev g++

For other Linux distributions use the respective package manager to install these packages. Note there may be somewhat different names. PDFgui should work on other Unix-like operating systems and on Mac as well. Please, search the web for instructions how to install external dependencies on your particular platform.

INSTALLATION

Once all the requirements are in place, the installation of PDFgui should be a breeze:

python setup.py install

This command installs the “pdfgui” program and all other DiffPy components that are needed for its operation. By default the files are installed in standard system directories, which are usually writeable only by the root. See the usage info “./setup.py install –help” for options to install as a normal user under different location. Note that installation to non-standard directories you may require adjustments to the PATH and PYTHONPATH environment variables.

The Python setuptools library provides an easy_install script, which can be used to update an existing installation of PDFgui or even to do a new install without an explicit need to download and unzip the code:

easy_install -U diffpy.pdfgui

This checks the package repository at http://www.diffpy.org/packages/ for any newer releases of PDFgui and if they are present, it updates the installation. The easy_install can be also used to get in sync with the latest development sources in the subversion repository:

easy_install -U
svn://svn@danse.us/diffraction/diffraction/diffpy.pdfgui/trunk

OTHER SOFTWARE

PDFgui can use an external structure viewer for displaying analyzed structures. We have tested with several structure viewers such as

AtomEye http://mt.seas.upenn.edu/Archive/Graphics/A/ PyMol http://pymol.sourceforge.net/

Other viewers should work as well, as long as they understand one of the output structure formats supported by PDFgui.

CONTACTS

For more information on PDFgui please visit the project web-page:

http://www.diffpy.org/

or email Prof. Simon Billinge at sb2896@columbia.edu

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