McXtrace: a Monte Carlo software package for simulation of X-ray optics, beamlines, and experiments

Erik Bergbäck Knudsen; Andrea Prodi; Jana Baltser; Maria Thomsen; Peter Kjær Willendrup; Manuel Sanchez del Rio; Claudio Ferrero; Emmanuel Farhi; Martin Kristoffer Haldrup; Anette Vickery; Robert Krarup Feidenhans'l; Kell Mortensen; Martin Meedom Nielsen; Henning Friis Poulsen; Søren Schmidt; Kim Lefmann

doi:10.1107/s0021889813007991

McXtrace: a Monte Carlo software package for simulation of X-ray optics, beamlines, and experiments

Erik Bergbäck Knudsen, Andrea Prodi, Jana Baltser, Maria Thomsen, Peter Kjær Willendrup, Manuel Sanchez del Rio, Claudio Ferrero, Emmanuel Farhi, Martin Kristoffer Haldrup, Anette Vickery, Robert Krarup Feidenhans'l, Kell Mortensen, Martin Meedom Nielsen, Henning Friis Poulsen, Søren Schmidt, Kim Lefmann

55 Citations (Scopus)

Abstract

This article presents the Monte Carlo simulation package McXtrace, intended for optimizing X-ray beam instrumentation and performing virtual X-ray experiments for data analysis. The system shares a structure and code base with the popular neutron simulation code McStas and is a good complement to the standard X-ray simulation software SHADOW. McXtrace is open source, licensed under the General Public License, and does not require the user to have access to any proprietary software for its operation. The structure of the software is described in detail, and various examples are given to showcase the versatility of the McXtrace procedure and outline a possible route to using Monte Carlo simulations in data analysis to gain new scientific insights. The studies performed span a range of X-ray experimental techniques: absorption tomography, powder diffraction, single-crystal diffraction and pump-and-probe experiments. Simulation studies are compared with experimental data and theoretical calculations. Furthermore, the simulation capabilities for computing coherent X-ray beam properties and a comparison with basic diffraction theory are presented.

Original language	English
Journal	Journal of Applied Crystallography
Volume	46
Issue number	Part 3
Pages (from-to)	679-696
Number of pages	18
ISSN	0021-8898
DOIs	https://doi.org/10.1107/s0021889813007991
Publication status	Published - 1 Jun 2013

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McXtrace: a Monte Carlo software package for simulating X-ray optics, beamlines and experimentsFinal published version, 2.28 MB

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Bergbäck Knudsen, E., Prodi, A., Baltser, J., Thomsen, M., Willendrup, P. K., del Rio, M. S., Ferrero, C., Farhi, E., Haldrup, M. K., Vickery, A., Feidenhans'l, R. K., Mortensen, K., Nielsen, M. M., Poulsen, H. F., Schmidt, S., & Lefmann, K. (2013). McXtrace: a Monte Carlo software package for simulation of X-ray optics, beamlines, and experiments. Journal of Applied Crystallography, 46(Part 3), 679-696. https://doi.org/10.1107/s0021889813007991

Bergbäck Knudsen, E, Prodi, A, Baltser, J, Thomsen, M, Willendrup, PK, del Rio, MS, Ferrero, C, Farhi, E, Haldrup, MK, Vickery, A, Feidenhans'l, RK , Mortensen, K, Nielsen, MM, Poulsen, HF, Schmidt, S & Lefmann, K 2013, 'McXtrace: a Monte Carlo software package for simulation of X-ray optics, beamlines, and experiments', Journal of Applied Crystallography, vol. 46, no. Part 3, pp. 679-696. https://doi.org/10.1107/s0021889813007991

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title = "McXtrace: a Monte Carlo software package for simulation of X-ray optics, beamlines, and experiments",

abstract = "This article presents the Monte Carlo simulation package McXtrace, intended for optimizing X-ray beam instrumentation and performing virtual X-ray experiments for data analysis. The system shares a structure and code base with the popular neutron simulation code McStas and is a good complement to the standard X-ray simulation software SHADOW. McXtrace is open source, licensed under the General Public License, and does not require the user to have access to any proprietary software for its operation. The structure of the software is described in detail, and various examples are given to showcase the versatility of the McXtrace procedure and outline a possible route to using Monte Carlo simulations in data analysis to gain new scientific insights. The studies performed span a range of X-ray experimental techniques: absorption tomography, powder diffraction, single-crystal diffraction and pump-and-probe experiments. Simulation studies are compared with experimental data and theoretical calculations. Furthermore, the simulation capabilities for computing coherent X-ray beam properties and a comparison with basic diffraction theory are presented.",

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AU - Bergbäck Knudsen, Erik

AU - Prodi, Andrea

AU - Baltser, Jana

AU - Thomsen, Maria

AU - Willendrup, Peter Kjær

AU - del Rio, Manuel Sanchez

AU - Ferrero, Claudio

AU - Farhi, Emmanuel

AU - Haldrup, Martin Kristoffer

AU - Vickery, Anette

AU - Feidenhans'l, Robert Krarup

AU - Mortensen, Kell

AU - Nielsen, Martin Meedom

AU - Poulsen, Henning Friis

AU - Schmidt, Søren

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N2 - This article presents the Monte Carlo simulation package McXtrace, intended for optimizing X-ray beam instrumentation and performing virtual X-ray experiments for data analysis. The system shares a structure and code base with the popular neutron simulation code McStas and is a good complement to the standard X-ray simulation software SHADOW. McXtrace is open source, licensed under the General Public License, and does not require the user to have access to any proprietary software for its operation. The structure of the software is described in detail, and various examples are given to showcase the versatility of the McXtrace procedure and outline a possible route to using Monte Carlo simulations in data analysis to gain new scientific insights. The studies performed span a range of X-ray experimental techniques: absorption tomography, powder diffraction, single-crystal diffraction and pump-and-probe experiments. Simulation studies are compared with experimental data and theoretical calculations. Furthermore, the simulation capabilities for computing coherent X-ray beam properties and a comparison with basic diffraction theory are presented.

AB - This article presents the Monte Carlo simulation package McXtrace, intended for optimizing X-ray beam instrumentation and performing virtual X-ray experiments for data analysis. The system shares a structure and code base with the popular neutron simulation code McStas and is a good complement to the standard X-ray simulation software SHADOW. McXtrace is open source, licensed under the General Public License, and does not require the user to have access to any proprietary software for its operation. The structure of the software is described in detail, and various examples are given to showcase the versatility of the McXtrace procedure and outline a possible route to using Monte Carlo simulations in data analysis to gain new scientific insights. The studies performed span a range of X-ray experimental techniques: absorption tomography, powder diffraction, single-crystal diffraction and pump-and-probe experiments. Simulation studies are compared with experimental data and theoretical calculations. Furthermore, the simulation capabilities for computing coherent X-ray beam properties and a comparison with basic diffraction theory are presented.

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JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

IS - Part 3

ER -

McXtrace: a Monte Carlo software package for simulation of X-ray optics, beamlines, and experiments

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