new features in mcstas
DESCRIPTION
New features in McStas. Peter Willendrup 1,5 , Emmanuel Farhi 2 , Erik Knudsen 1,5 , Emmanouela Rantsiou 3,6 , Kim Lefmann 4,5 - PowerPoint PPT PresentationTRANSCRIPT
1
New features in McStas - Berlin MC school 2013
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
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-suiteapt-get install mcstas-suite-perlapt-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
9
New features in McStas - Berlin MC school 2013
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
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
CollaborationDTU NutechDTU FysikESS
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 2013
18
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: conventionalRaw data
Conventional Rietveld
Picture from B. Fultz, DANSE
New features in McStas - Berlin MC school 2013
Science path: directRaw data
McStas with CrysFML callsOptimisation 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. 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-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