1 New features in McStas - Berlin MC school 2013 New features in McStas Peter Willendrup 1,5, Emmanuel Farhi 2, Erik Knudsen 1,5, Emmanouela Rantsiou 3,6, Kim Lefmann 4,5 1 Physics Department, Technical University of Denmark, Denmark 2 Calcul Scientifique, Institut Laue-Langevin, France 3 Laboratory for Developments and Methods, Paul Scherrer Institute, Switzerland 4 Niels Bohr Institute, University of Copenhagen, Denmark 5 ESS design update programme, Denmark 6 ESS design update programme, Switzerland

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

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

4 New features in McStas - Berlin MC school 2013 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 Modernized build/package system - McStas 2.1

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

6 New features in McStas - Berlin MC school 2013 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 6

7 New features in McStas - Berlin MC school 2013 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

8 New features in McStas - Berlin MC school 2013

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

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

New features in McStas - Berlin MC school 2013

Brilliance_monitor output

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

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

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

New features in McStas - Berlin MC school 2013 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.

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

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

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

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

New features in McStas - Berlin MC school 2013 Implementation overview We set-up a diffractometer model from its geometry. No 'effective' parameters. The model should contain a realistic detector geometry (incl. 3 He 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-hoc optimizer.

New features in McStas - Berlin MC school 2013 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.

24 New features in McStas - Berlin MC school 2013 People