Los Alamos National Laboratory
Total Scattering Group

Modeling Software


DISCUS Package

Homepage: http://discus.sourceforge.net

The DISCUS package consists of four programs: DISCUS allows one to generate disordered atomic structures. Features include symmetry operations, Monte Carlo simulation capabilities and the generation of domain structure to name just a few. DIFFEV is a generic minimization program using an evolutionary algorithm. It is designed to work with the other programs in the package. A new addition is the program MIXSCAT. It is a tool to extract differential pair distribution functions by combining x-ray and neutron data. Finally the package contains a general plotting program called KUPLOT. A good resource is the DISCUS Cook Book published by Oxford University Press.


PDFGui

Homepage: http://www.diffpy.org

PDFGui is a program for full-profile fitting of the atomic pair distribution function (PDF) derived from x-ray or neutron diffraction data. This is a graphical front end for the PDFfit2 refinement program, with built in graphical and structure visualization capabilities. It is part of the Python Libraries for Diffraction and the development is funded by the National Science Foundation through the DANSE project.


RMCProfile

Homepage: http://www.rmcprofile.org

RMCProfile models G(r), S(Q) and EXAFS data using the Reverse Monte Carlo technique, an example of 'large-box' modeling. The unique feature of RMCprofile is its ability to refine against the Bragg peak intensities as well.


Data Reduction Software


PDFgetN

Homepage: http://pdfgetn.sourceforge.net

PDFgetN is used to process scattering data from time-of-flight neutron (TOF) diffractometers (such as NPDF or HIPD) to obtain the normalized structure function, S(Q), and the atomic pair distribution function, G(r). The program can read data from all TOF neutron powder diffractometers that can create GSAS type files. The program is controlled via a graphical users interface but can also be used in batch mode. PDFgetN is based on the GLASS package developed at the Intense Pulsed Neutron Source.


PDFgetX3

Homepage: http://www.diffpy.org/doc/pdfgetx3/intro.html

PDFgetX3 is a simple yet powerful program for converting X-ray powder diffraction data to atomic Pair Distribution Functions (PDFs). PDFgetX3 can be used in a batch mode to convert a series of data files without user intervention. PDFgetX3 can be also run in an interactive mode that allows to control process parameters and plot the PDFs and any intermediate results. Users can interactively tune the PDF processing parameters, visualize their effect on the results and adjust them to their optimum values. The PDFgetX3 software comes with a Python library of PDF processing functions, which can be easily used in custom Python scripts.


FIT2D

Homepage: http://www.esrf.eu/computing/scientific/FIT2D/

FIT2D is the program we use to integrate area detector data and generate the input files for PDFgetX2.


GUDRUN

Homepage: http://www.isis.stfc.ac.uk/groups/disordered-materials/

GURDRUN is the neutron data reduction pogram used at ISIS. Compared to PDFgetN, the code is more recent and better corrections are implemented. Our plan is to extend GURDRUN to work with NPDF and HIPD raw data files.

goal 1

PDFgetN at 'work'. Cartoons shown on this website were created by Julie Coxe, a talented artist and former summer student of the total scattering group.


The software listed on this page is not intended to be a complete list, but provides information about the programs we use in our research.

We are always interested in learning about new programs. Email us at gking@lanl.gov.

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