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I - Software (HTML Format)

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May 5, 2009


* Invited paper

SESSION I1: Poster Session
Tuesday Evening, May 5, 2009
8:00 PM
Ballroom ABC

I1.1
Optimizing Neutron Scattering Automation: Techniques for Profiling Complex Neutron Measurement Processes. Michael Martin and Stephen Pheiffer; NIST Center for Neutron Research, Gaithersburg, Maryland.

I1.2
McStas 2.0 - A New Release of the Flexible Monte Carlo Ray-tracing Package. Peter Willendrup1, Erik Knudsen1, Emmanuel Farhi2 and Kim Lefmann3; 1Materials Research Division, RISØ DTU, Roskilde, Denmark; 2Scientific Computing, Institut Laue-Langevein (ILL), Grenoble, France; 3Niels Bohr Institute, University of Copenhagen, Copenhagen, Denmark.

I1.3
Abstract Withdrawn

I1.4
Molecular Simulation of Structural Changes of Ammonia Borane. Gregory Schenter1, Christopher Mundy1, Shawn Kathmann1, Nancy Hess1, Hyunjeong Kim2, Thomas Proffen2 and Thomas Autrey1; 1Pacific Northwest National Laboratory, Richland, Washington; 2Los Alamos National Laboratory, Los Alamos, New Mexico.

I1.5
Neutron Science TeraGrid Gateway. Vickie E Lynch1, Meili Chen1, John Cobb1, Jim Kohl1, Steve Miller1, David Speirs2 and Sudharshan Vazhkudai1; 1Oak Ridge National Laboratory, Oak Ridge, Tennessee; 2Christopher Newport University, Newport News, Virginia.

I1.6
Development of a Graphical Interface for Spin Wave Calculations. Thomas Sarvey2 and William Davis Ratcliff1; 1NCNR, NIST, Gaithersburg, Maryland; 2Physics, University of Maryland, College Park, Maryland.

I1.7
Abstract Withdrawn

I1.8
RESTRAX - Monte Carlo Simulation Software for Neutron Spectrometers Upgraded. Jan Saroun1,2 and Jiri Kulda3; 1Nuclear Physics Institute v.v.i., ASCR, Rez, Czech Republic; 2Research Center Rez, Ltd., Rez, Czech Republic; 3Institute Laue Langevin, Grenoble, France.

I1.9
Characterization of the FOCUS Monochromator by Beam-profile Measurements and Monte Carlo Simulations. Uwe Filges1, Geza Zsigmond2 and Thierry Straessle3; 1Laboratory for Developments and Methods, Paul Scherrer Institut, Villigen PSI, Switzerland; 2Research Department Particles and Matter, Paul Scherrer Institut, Villigen PSI, Switzerland; 3Laboratory for Neutron Scattering, Paul Scherrer Institut, Villigen PSI, Switzerland.

I1.10
Data Reduction and Visualization Software for Single Crystal Diffraction. Dennis Mikkelson and Ruth Mikkelson; Mathematics, Statistics and Computer Science, University of Wisconsin-Stout, Menomonie, Wisconsin.

I1.11
Reflectometry from Cradle to Grave - Integrated Measurement, Reduction and Analysis using Motofit. Andrew Nelson, Bragg Institute, Australian Nuclear Science and Technology Organisation, Menai, New South Wales, Australia.

I1.12
Validation of the HYSPEC Supermirror Analyzer Prototype with Monte Carlo Simulations. Uwe Filges1, Ralf Ackermann1,4, Peter Allenspach3, Michael Schneider1, Jochen Stahn2, Alex Bollhalder1, Lothar Holitzner1, Peter Keller1 and Michael Horisberger1; 1Laboratory for Developments and Methods, Paul Scherrer Institut, Villigen PSI, Switzerland; 2Laboratory for Neutron Scattering, Paul Scherrer Institut, Villigen PSI, Switzerland; 3Logistic Departement, Paul Scherrer Institut, Villigen PSI, Switzerland; 4Physical Chemistry, Saarland University, Saarbrücken, Germany.

I1.13
DAVE: Software for Inelastic Neutron Scattering. Richard Tumanjong Azuah1,3, Philip Tregenna-Piggott2, John Copley1, Craig Brown1, Robert Dimeo1, Yiming Qiu1 and Larry Kneller1,3; 1NIST Center for Neutron Research, NIST, Gaithersburg, Maryland; 2Laboratory for Neutron Scattering, PSI, Villigen, Switzerland; 3Materials Science and Engineering, University of Maryland, College Park, Maryland.

I1.14
Virtual Neutron Facility. Jiao Y Y Lin, James Brandon Keith, Michael Mckerns, Michael Aivazis and Brent Fultz; Engineering and Applied Science, Caltech, Pasadena, California.

I1.15
SrRietveld: Toward a Next-generation Rietveld Refinement Program. Wenduo Zhou1, Peng Tian2, Chris L. Farrow1, Pavol Juhas1 and Simon J.L. Billinge1; 1Applied Physics and Applied Mathematics, Columbia University, New York, New York; 2Physics and Astronomy, Michigan State University, East Lansing, Michigan.

I1.16
Abstract Withdrawn

SESSION I2: Software I
Chair: Pete Peterson
Wednesday Morning, May 6, 2009
Room 300 AB

9:00 AM *I2.1
Mantid: Instrument Independent Data Reduction and Analysis. Nicholas Draper2,1, Russell J Taylor2, Roman Tolchenov2, Martyn A Gigg2, Matt J Clarke1, Anders J Markvardsen1, Srikanth Nagella1, Ronald Fowler1, Freddie A Akeroyd1 and Chapon C Laurent1; 1ISIS, STFC, Didcot, United Kingdom; 2Tessella plc, Abingdon, United Kingdom.

9:30 AM I2.2
DANSE: Extending the Scientific Toolkit for the Neutron Community. Michael McKerns1, Michael A.G. Aivazis2, Kenneth W. Herwig3 and Brent Fultz1; 1Materials Science, California Institute of Technology, Pasadena, California; 2Center for Advanced Computing Research, California Institute of Technology, Pasadena, California; 3Neutron Scattering Science Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee.

9:45 AM I2.3
Measuring the Scattering Function S(Q,ω) in all Four Dimensions using time-of-flight Spectrometers: Techniques, Software and Examples. Toby Perring1,2, Russell Ewings1 and Joost van Duijn3; 1ISIS Facility, STFC Rutherford Appleton laboratory, Didcot, Oxfordshire, United Kingdom; 2Department of Physics and Astronomy, University College London, London, United Kingdom; 3Instituto de Energías Renovables, Universidad de Castilla la Mancha, Albacete, Spain.

10:00 AM BREAK

SESSION I3: Software II
Chair: Uwe Filges
Wednesday Morning, May 6, 2009
Room 300 AB

10:30 AM *I3.1
The SNS/HFIR Web Portal System - How Can it Help Me? Stephen D. Miller, Oak Ridge National Laboratory, Oak Ridge, Tennessee.

11:00 AM I3.2
Real Time Forward and Inverse Analyses of Engineering Neutron Diffraction Data via Artificial Neural Networks. Seung Yub Lee1, Halil Ceylan2 and Ersan Ustundag1; 1Mater. Sci. and Eng., Iowa State University, Ames, Iowa; 2Civil and Environmental Eng., Iowa State University, Ames, Iowa.

11:15 AM I3.3
Monte Carlo Simulations for Defining a Future Standard for Neutron Instrumentation. Peter Willendrup1, Linda Udby1, Asger Abrahamsen1, Erik Knudsen1, Emmanuel Farhi2 and Kim Lefmann3; 1Materials Research Division, RISØ DTU, Roskilde, Denmark; 2Scientific Computing, Institut Laue-Langevein (ILL), Grenoble, France; 3Niels Bohr Institute, University of Copenhagen, Copenhagen, Denmark.

11:30 AM I3.4
Understanding INS Spectra of Hydrogen Storage Materials from Ab Initio Molecular Dynamics. Shawn M. Kathmann, Greg K. Schenter, Nancy J. Hess and Tom S. Autrey; Pacific Northwest National Laboratory, Richland, Washington.

11:45 AM I3.5
Error Analysis of Neutron and X-Ray Reflection Data by Monte Carlo Resampling. Frank Heinrich1,2, Prabhanshu Shekhar1, Paul Kienzle2 and Mathias Loesche1,2; 1Physics Department, Carnegie Mellon University, Pittsburgh, Pennsylvania; 2Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland.

SESSION I4: Poster Session
Wednesday Evening, May 6, 2009
8:00 PM
Ballroom ABC

I4.1
Current Status of the Data-processing Software for iBIX, a TOF Single Crystal Neutron Diffractometer at J-PARC. Takashi Ohhara1, Katsuhiro Kusaka2, Takaaki Hosoya2, Kazuo Kurihara1, Nobuo Niimura2, Ichiro Tanaka2, Jiro Suzuki3, Takeshi Nakatani1, Toshiya Otomo3, Akiyuki Seki4 and Takamitsu Miura5; 1J-PARC Center, Japan Atomic Energy Agency, Tokai, Ibaraki, Japan; 2Frontier Research Center for Applied Atomic Sciences, Ibaraki University, Tokai, Ibaraki, Japan; 3J-PARC Center, High Energy Accelarator Research Organization, Tsukuba, Ibaraki, Japan; 4Center for System Computational Science, Japan Atomic Energy Agency, Tokai, Ibaraki, Japan; 5RIST, Tokai, Ibaraki, Japan.

I4.2
New Features in McStas for Polarised Neutron Beams. Erik Knudsen1, Peter Kjær Willendrup1, Kim Lefmann2 and Astrid Romer2; 1Materials Research Division, Risoe-DTU, Roskilde, Denmark; 2Nanoscience Center, Niels Bohr Institute, University of Copenhagen, Copenhagen, Denmark.

I4.3
Development of the Software Framework for Neutron Experimental Instruments at MLF, J-PARC. Takeshi Nakatani1, Yasuhiro Inamura1, Takayoshi Ito1, Ryoichi Kajimoto1, Tetsuo Aoyagi4, Takashi Ohhara1, Toshiya Otomo2, Yoshiji Yasu5, Jiro Suzuki2, Takahiro Morishima2, Takaaki Hosoya3, Masao Yonemura3, Masatoshi Arai1, Harjo Stefanus1, Suguru Muto2, Ryosuke Kadono2, Shuki Torii2, Hiroshi Nakagawa4, Kazuo Nakayoshi5 and Hiroshi Sendai5; 1J-PARC, JAEA, Tokai, Ibaraki, Japan; 2J-PARC, KEK, Tsukuba, Ibaraki, Japan; 3Ibaraki University, Mito, Ibaraki, Japan; 4JAEA, Tokai, Ibaraki, Japan; 5KEK, Tsukuba, Japan.

I4.4
PyGSAS: Python Binding Program on GSAS. Peng Tian1,2, Wenduo Zhou2, Pavol Juhas2, Christopher L. Farrow2 and Simon J.L. Billinge2; 1Physics and Astronomy, Michigan State University, East Lansing, Michigan; 2Applied Physics and Applied Math, Columbia University, New York, New York.

I4.5
Abstract Withdrawn

I4.6
Crystal Structure Determination from Pair Distribution Function. Pavol Juhas1, Phillip M. Duxbury2 and Simon J. L. Billinge1,3; 1Applied Physics and Applied Mathematics, Columbia University, New York, New York; 2Physics and Astronomy, Michigan State University, East Lansing, Michigan; 3Condensed Matter and Materials Science, Brookhaven National Laboratory, Upton, New York.

I4.7
Doing Your Science While You're in Orbit. Mark L Green1, Stephen D Miller2, Sudharshan S Vazhkudai3 and James R Trater4; 1Distributed Technologies, Tech-X Corporation, Williamsville, New York; 2Spallation Neutron Source, Oak Ridge National Laboratory, Oak Ridge, Tennessee; 3Computer Science and Mathematics, Oak Ridge National Laboratory, Oak Ridge, Tennessee; 4Information Technology Services, Oak Ridge National Laboratory, Oak Ridge, Tennessee.

I4.8
VDRIVE- Data Reduction and Interactive Visualization Software for SNS Engineering Diffractometer VULCAN. Ke An, Xun-Li Wang and Alexandru Stoica; Neutron Scattering Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee.

I4.9
Recent Development in NeXus. Peter F. Peterson, Neutron Scattering Science Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee.

I4.10
Portal Based Data Reduction. Jean-Christophe Bilheux1, Michael A. Reuter1 and James R. Trater2; 1Spallation Neutron Source, Oak Ridge National Laboratory, Oak Ridge, Tennessee; 2Oak Ridge National Laboratory, Oak Ridge, Tennessee.

I4.11
The canSAS Standard for Storing Reduced One-dimensional Small-angle Scattering Data in XML Files. Ken Littrell1, Pete Jemian2, Jan Ilavsky2, Andrew Jackson3, Stephen King4, Andrew Nelson5 and Ron Ghosh6; 1HFIR/NSSD, Oak Ridge National lab, Oak Ridge, Tennessee; 2Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois; 3National Institute of Standards and Technology, Gaithersburg, Maryland; 4ISIS Facility, Science & Technology Facilities Council, Harwell Science & Innovation Campus, Didcot, Oxfordshire, United Kingdom; 5Australian Nuclear Science and Technology Organisation, Sydney, New South Wales, Australia; 6Institut Laue-Langevin, Grenoble, France.

I4.12
Reflectometer Off Specular Data Reduction Application. Jean-Christophe Bilheux, Michael A. Reuter and Valeria Lauter; Spallation Neutron Source, Oak Ridge National Laboratory, Oak Ridge, Tennessee.

I4.13
SansView: A New Platform for SANS Data Analysis. Jae-Hie Cho2, Gervaise Alina2, Mathieu Doucet2 and Paul Butler1,2; 1NIST, Gaithersburg, Maryland; 2Chemistry, The Universtiy of Tennessee, Knoxville, Tennessee.

I4.14
Simulation of TOF Neutron Diffraction Using New Sample Kernels. Li Li2, Seung Yub Lee1, Ersan Ustundag1 and Cevdet Noyan2; 1Mater. Sci. and Eng., Iowa State University, Ames, Iowa; 2Applied Physics and Applied Mathematics, Columbia University, New York, New York.

I4.15
Current Status of Software Development on Chopper Spectrometers for MLF, J-PARC. Yasuhiro Inamura1, Ji-Yong So2, Kenji Nakajima1, Je-Geun Park3, Ryoichi Kajimoto1, Takeshi Nakatani1, Toshiya Otomo4, Jiro Suzuki4 and Masatoshi Arai1; 1J-PARC Center, Japan Atomic Energy Agency, Tokai, Naka-gun, Ibaraki pref., Japan; 2Korea Atomic Energy Research Institute, Daejeon, Korea, South; 3Sung Kyun Kwan Univ., Seoul, Korea, South; 4High Energy Accelerator Research Organization, Tsukuba, Ibaraki pref., Japan.

I4.16
Software for the Engineering Materials Diffractometer (TAKUMI) at MLF, J-PARC. Takayoshi Ito1, Stefanus Harjo1, Hiroshi Arima1, Jun Abe2, Atsushi Moriai2,1, Kazuya Aizawa1, Masatoshi Arai1, Takeshi Nakatani1, Yasuhiro Inamura1, Takaaki Hosoya3, Masao Yonemura3, Jiro Suzuki4, Toshiya Otomo4, Kazuo Nakayoshi4, Hiroshi Sendai4 and Yoshiji Yasu4; 1J-PARC Center, JAEA, Tokai, Ibaraki, Japan; 2Quantum Beam Science Directorate, JAEA, Tokai, Ibaraki, Japan; 3Graduate School of Science and Engineering, Ibaraki University, Hitachi, Ibaraki, Japan; 4KEK, Tsukuba, Ibaraki, Japan.



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