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New features in McStas

New features in McStas. Peter Willendrup 1,5 , Emmanuel Farhi 2 , Erik Knudsen 1,5 , Emmanouela Rantsiou 3,6 , Kim Lefmann 4,5

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New features in McStas

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  1. New features in McStas • Peter Willendrup1,5, Emmanuel Farhi2, Erik Knudsen1,5, Emmanouela Rantsiou3,6, Kim Lefmann4,5 • 1Physics Department, Technical University of Denmark, Denmark2Calcul Scientifique, Institut Laue-Langevin, France3Laboratory for Developments and Methods, Paul Scherrer Institute, Switzerland4Niels Bohr Institute, University of Copenhagen, Denmark5ESS design update programme, Denmark6ESS design update programme, Switzerland New features in McStas - Berlin MC school 2013

  2. Agenda • New features in McStas 2.0 • McStas 2.1 and beyond... • New project areas New features in McStas - Berlin MC school 2013

  3. Modernized build/package system - McStas 2.0 New features in McStas - Berlin MC school 2013

  4. Modernized build/package system - McStas 2.1 Metapackages!!! Easy to install on Linux systems via dependency-requirements, i.e. apt-get install mcstas-suite apt-get install mcstas-suite-perl apt-get install mcstas-suite-python Meta-package now defined on the Mac Will come for 2.1 on windows also... - will allow install without internet connection New features in McStas - Berlin MC school 2013

  5. The 1.12c ESS source (released) • Either cold or thermal • Flat, rectangular source • 2001 cold and thermal brightness New features in McStas - Berlin MC school 2013 5

  6. The 2.0 ESS source (released) • Cold and thermal moderators • Cylindrical cold source • Flat thermal wing • 2012 cold and 2001 thermal brightness • Hard to use / align for thermal instruments New features in McStas - Berlin MC school 2013 6

  7. The 2.0a ESS source • Cold and thermal moderators • Cylindrical cold source • Flat thermal wings • Geometry close to that from MCNPX • 2012 cold and 2013 thermal brightness (thermal was just released by target??) • Easier to align for both cold, thermal and bispectral instruments • Later: space-dependent brilliance from the moderators New features in McStas - Berlin MC school 2013

  8. New features in McStas - Berlin MC school 2013

  9. New features in McStas - Berlin MC school 2013

  10. The 2.0a source (in the pipe) New features in McStas - Berlin MC school 2013

  11. Overview of full monolith, including in-pile optics, shielding etc. New features in McStas - Berlin MC school 2013

  12. New features in McStas - Berlin MC school 2013

  13. Brilliance_monitor output New features in McStas - Berlin MC school 2013

  14. Easy way to get brilliance curves New features in McStas - Berlin MC school 2013

  15. Interface to iFit New features in McStas - Berlin MC school 2013

  16. McStas-MCNPX interfaces for beam losses New developments 1 - work on McStas-MCNPX interfaces Collaboration DTU Nutech DTU Fysik ESS New features in McStas - Berlin MC school 2013 16

  17. Proof of concept solution: One detector geometry so far, yet general: Allows to define an IDF XML instrument description using a standard McStas. NeXus needs to be installed for producing NeXus output. New features in McStas - Berlin MC school 2013

  18. New Python-based tools plus web frontend New features in McStas - Berlin MC school 2013 18

  19. New Rietveld refinement methodology using McStas virtual experiment models E. Farhi and J. Rodriguez-Carvajal, ILL New features in McStas - Berlin MC school 2013

  20. Science path: conventional Raw data Conventional Rietveld New features in McStas - Berlin MC school 2013 Picture from B. Fultz, DANSE

  21. Science path: direct Raw data McStas with CrysFML calls Optimisation with iFit New features in McStas - Berlin MC school 2013 Picture from B. Fultz, DANSE

  22. Implementation overview • We set-up a diffractometer model from its geometry. No 'effective' parameters. The model should contain a realistic detector geometry (incl. 3He gas). • We define the sample as part of the diffractometer description, with structural parameters as input (CIF/CFL/ShelX). • We get some measured data. • We refine the structural parameters on the measurement, using an ad-hocoptimizer. New features in McStas - Berlin MC school 2013

  23. Some selected peaks That's not perfect, but a reasonable fit. Much slower than traditional Rietveld, but no a-priori assumptions about peak shape or resolution. New features in McStas - Berlin MC school 2013

  24. People New features in McStas - Berlin MC school 2013

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