feb. 25 th - 2009 erik knudsen smexos erik knudsen, peter willendrup, søren schmidt risø-dtu kim...
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
Erik Knudsen, Peter Willendrup, Søren SchmidtRisø-DTU
Kim Lefmann, Andrea Prodi, Jana BaltserUniversity of Copenhagen
McXtrace - an X-ray Monte Carlo ray-tracing
software package
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
Code structure
Kernel vs. Component developer
Kernel: Propagation between components Positioning Code generation
Component developer Physics Interactions X-ray<->Matter
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
Code structure Component vs. Instrument
Instrument: Relative positions of components Interaction with simulator
Components: Interaction with X-ray wave packet
Kernel generated c: Not seen by users
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
How?
Initially Independent particles
State parameters
Time domain prop. => k domain prop.
NEUTRON
(r,v,p,s)
X-RAY
(r,k,p,,t)etc.
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
Component code
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
Instrument file
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
Generated code “buzzwords”
“Embarrasingly parallel” - linear speedup <1000 nodes via MPI (as tested on Teragrid)
Clever sampling SPLIT Focus windows Rudimentary adaptive source
Mersenne Twister random generator
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
Tie-ins with external software
General Philosophy: If someone else does it well, interface not reinvent
BUT
Have very simple versions in-house
Examples: Sources: Event files (from MCNPx, TRIPOLI4)
Samples: S(q,w) (ab.initio model from VASP)
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
SourcesNEUTRON X-RAY
Event File
McStas
Virtual Source
MCNPxTRIPOLI4
etc.
Event File/
Brilliance Spectra
McXtrace
Virtual Source
SPECTRAXOP
URGENTetc.
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
Interface CGRAPHCGRAPH
Reflection list
Powder / Single Crystal component
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
Examples and milestonesLow budget BL JJ-Xray SAX ESRF ID11
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
Low-budget monochromtic BL
Image sizeh=(f1 / p )
f1
f2
p
Source size
Compact Be lens(f1)1/2=(f2)1/2=c
H
✔ ✔✔
Example : %108.0;8.0;10
11
E
EmmmmH
p
f
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
JJ-Xray SAXSo
urce
Slit
Slit Slit
Sam
ple
Det
ecto
r sys
tem
✘✔ ✔ ✔ ✔✘
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
ID11 Primary optics
✔ ✔ ✔ ✘ ✘✔ ✔
✘✘
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
ID11 Focussing Optics
TransfocatorTransfocatorWhite beam stopWhite beam stop
KB systemKB system
ML mirrorML mirror
LaueLaueCrystalsCrystalsTransfocatorTransfocator
White beam stopWhite beam stop
KB systemKB system
ML mirrorML mirror
TransfocatorTransfocatorWhite beam stopWhite beam stop
KB systemKB system
ML mirrorML mirror
LaueLaueCrystalsCrystals ✘✘
✘
✔
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
Port neutron comps in McStasMonitors
almost all portable easy to port
=> port on use basisSources
most non-portableOptics
50/50 portable Either trivial or not at all
Samples 50/50 portable Fairly easy
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
X-ray comps. In McXtraceMonitors
Energy, wavelength, PSD...Sources
Simple flat, point, flat divergent, flat gaussian Optics
Simple perfect slit, Simple compound lenses, Cylindrical mirror
What do you need?
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
Going forward
Post Doc working on partial coherence pre/post processing scheme
Existing matlab model
General invitation to everyone: Contribute as much as you wish!
Open Source (GPL) => Copyleft Website: www.mcxtrace.org Mailing list: [email protected]
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Feb. 25Th - 2009 Erik Knudsen SMEXOS
Funding
NABIIT 4 years funding
2 postdoc., 2 Ph.D.-students
Simulation
Experimentation w. SAX on Nanodiscs
Validation of Simulations