McXtrace: A Monte Carlo software package for simulating 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 Feidenhans'l, Kell Mortensen, Martin Meedom Nielsen, Henning Friis Poulsen, Søren Schmidt, Kim Lefmann

Research output: Contribution to journalJournal articleResearchpeer-review

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. © 2013 International Union of Crystallography.
Original languageEnglish
JournalJournal of Applied Crystallography
Volume46
Issue number3
Pages (from-to)679-696
ISSN0021-8898
DOIs
Publication statusPublished - 2013

Keywords

  • Computer program listings
  • Computer software
  • Diffraction
  • Experiments
  • Monte Carlo methods
  • X ray optics
  • X rays
  • Open systems

Cite this

Bergbäck Knudsen, Erik ; Prodi, Andrea ; Baltser, Jana ; Thomsen, Maria ; Willendrup, Peter Kjær ; Sanchez Del Rio, Manuel ; Ferrero, Claudio ; Farhi, Emmanuel ; Haldrup, Martin Kristoffer ; Vickery, Anette ; Feidenhans'l, Robert ; Mortensen, Kell ; Nielsen, Martin Meedom ; Poulsen, Henning Friis ; Schmidt, Søren ; Lefmann, Kim. / McXtrace : A Monte Carlo software package for simulating X-ray optics, beamlines and experiments. In: Journal of Applied Crystallography. 2013 ; Vol. 46, No. 3. pp. 679-696.
@article{b40f3085a1e048228f9b814f07b562dd,
title = "McXtrace: A Monte Carlo software package for simulating 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. {\circledC} 2013 International Union of Crystallography.",
keywords = "Computer program listings, Computer software, Diffraction, Experiments, Monte Carlo methods, X ray optics, X rays, Open systems",
author = "{Bergb{\"a}ck Knudsen}, Erik and Andrea Prodi and Jana Baltser and Maria Thomsen and Willendrup, {Peter Kj{\ae}r} and {Sanchez Del Rio}, Manuel and Claudio Ferrero and Emmanuel Farhi and Haldrup, {Martin Kristoffer} and Anette Vickery and Robert Feidenhans'l and Kell Mortensen and Nielsen, {Martin Meedom} and Poulsen, {Henning Friis} and S{\o}ren Schmidt and Kim Lefmann",
year = "2013",
doi = "10.1107/S0021889813007991",
language = "English",
volume = "46",
pages = "679--696",
journal = "Journal of Applied Crystallography",
issn = "0021-8898",
publisher = "Wiley-Blackwell",
number = "3",

}

Bergbäck Knudsen, E, Prodi, A, Baltser, J, Thomsen, M, Willendrup, PK, Sanchez Del Rio, M, Ferrero, C, Farhi, E, Haldrup, MK, Vickery, A, Feidenhans'l, R, Mortensen, K, Nielsen, MM, Poulsen, HF, Schmidt, S & Lefmann, K 2013, 'McXtrace: A Monte Carlo software package for simulating X-ray optics, beamlines and experiments', Journal of Applied Crystallography, vol. 46, no. 3, pp. 679-696. https://doi.org/10.1107/S0021889813007991

McXtrace : A Monte Carlo software package for simulating X-ray optics, beamlines and experiments. / Bergbäck Knudsen, Erik; Prodi, Andrea; Baltser, Jana; Thomsen, Maria; Willendrup, Peter Kjær; Sanchez Del Rio, Manuel; Ferrero, Claudio; Farhi, Emmanuel; Haldrup, Martin Kristoffer; Vickery, Anette; Feidenhans'l, Robert; Mortensen, Kell; Nielsen, Martin Meedom; Poulsen, Henning Friis; Schmidt, Søren; Lefmann, Kim.

In: Journal of Applied Crystallography, Vol. 46, No. 3, 2013, p. 679-696.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - McXtrace

T2 - A Monte Carlo software package for simulating X-ray optics, beamlines and experiments

AU - Bergbäck Knudsen, Erik

AU - Prodi, Andrea

AU - Baltser, Jana

AU - Thomsen, Maria

AU - Willendrup, Peter Kjær

AU - Sanchez Del Rio, Manuel

AU - Ferrero, Claudio

AU - Farhi, Emmanuel

AU - Haldrup, Martin Kristoffer

AU - Vickery, Anette

AU - Feidenhans'l, Robert

AU - Mortensen, Kell

AU - Nielsen, Martin Meedom

AU - Poulsen, Henning Friis

AU - Schmidt, Søren

AU - Lefmann, Kim

PY - 2013

Y1 - 2013

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. © 2013 International Union of Crystallography.

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. © 2013 International Union of Crystallography.

KW - Computer program listings

KW - Computer software

KW - Diffraction

KW - Experiments

KW - Monte Carlo methods

KW - X ray optics

KW - X rays

KW - Open systems

U2 - 10.1107/S0021889813007991

DO - 10.1107/S0021889813007991

M3 - Journal article

VL - 46

SP - 679

EP - 696

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

SN - 0021-8898

IS - 3

ER -