Recent upgrades of synchrotron light source facilities towards ultra-low electron beam emittances allow increased photon beam brightness and coherence. New techniques for online modeling and control, taking advantage of modern Machine Learning approaches are required to fully utilize these new photon capabilities. We present recently developed reduced models for x-ray propagation that may enable an array of fast optimization methods for beamline alignment and reconfiguration. In particular, we have extended the analysis of the partially coherent Gaussian Schell model to include physical apertures and expressed it in terms of a Wigner function such that only second moment and centroid propagation is required. We have implemented this formalism within the SHADOW ray tracing code, providing fast, convenient transfer matrix computation down an x-ray beamline and subsequent moment propagation, including beam size, divergence and coherence properties. For the fully coherent case, we are developing tools for efficient Linear Canonical Transforms. On the optimization front, we have used Bayesian Optimization with Gaussian Processes and performed proof of principle automated alignment experiments on the Tender Energy Spectroscopy (TES) beamline at NSLS-II. These software tools are being integrated into the Sirepo web-based simulation framework as well as combined with the Bluesky control software suite in a dedicated package called Sirepo-Bluesky. We present an outlook on the progress we have made thus far, along with a future vision for this work.
We introduce an X-ray Hartmann Wavefront Sensor (HWS) simulation tool developed under the Synchrotron Radiation Workshop (SRW) framework. This metrology package can mimic an in-situ wavefront measurement experiment with a particular beamline optical layout, predict the expected Hartmanngrams, and then give access to the wavefront results under different beamline configurations. From the HWS design point of view, this SRW HWS simulation tool can be used to optimize the wavefront sensor parameters, such as the size and pitch of the Hartmann mask and the distance between the mask and the detector, in a specific X-ray energy range and help to tolerance complicated optical setup. Besides the X-ray HWS simulation in SRW, we also address some initial tests of a hard X-ray HWS under development at NSLS-II. Initial tests can be performed to evaluate the basic functionality of the X-ray HWS, such as the measurement repeatability and sensitivity to beam imperfections. It can provide a comprehensive evaluation of the performance of an X-ray HWS and help to optimize its design and functionality as a diagnostic tool for specific research questions and experimental conditions.
Detailed physical optics simulations of beamlines and experiments offer great value towards efficiently utilizing light source facilities. They make it possible to study their predicted behaviors under configurations which can be controlled more precisely than in physical experiments. Synchrotron Radiation Workshop (SRW) is a state-of-the-art software package for such simulations. Through its Python-based interface and browser-based interface Sirepo, SRW supports the definition of detailed optical schemes with many types of optical elements, and the simulation of radiation propagation through them. SRW has been mainly focused on CPU-based calculations; however, due to many of the operations being embarrassingly parallel, there is significant potential for accelerating these calculations using general-purpose GPU computation. In this work, the application of GPU accelerated computing to SRW for accelerating time-dependent coherent x-ray scattering experiments is discussed. A detailed simulation of a typical X-ray Photon Correlation Spectroscopy experiment for characterizing the dynamics of a colloidal sample was performed. Large improvements in simulation speed were demonstrated by converting the radiation propagation operations for the associated optical elements to use GPU computation. Combined with coherent mode decomposition, this resulted in a qualitative leap forward in the calculation speed and level of detail at which similar partially coherent scattering experiments can be simulated. These improvements have wide-ranging applications, such as assisting in the development of improved data processing methods and allowing for more detailed analysis of proposed experiments before using beam time.
The Sirepo-Bluesky library allows the performing of various types of Bluesky scans with Sirepo simulations acting as virtual beamlines and registration of the results with the Databroker library. We report on the progress made since the previous SPIE’2020. In particular, the support for Shadow3 and MAD-X simulation codes in Sirepo was added to the Sirepo-Bluesky library, and the API for the support of the Sirepo/SRW code was refactored. Significant efforts were put into reliable testing and documentation. A “digital twin” of the future NSLS-II ARI beamline was created and the future Bluesky scans were prototyped using the Sirepo/SRW simulations. This approach enables new optimization methods for automated instrument alignment based on the Ophyd/Bluesky and makes them transferable from simulated to various hardware backends.
The autonomous alignment of synchrotron beamlines is typically a high-dimensional, high-overhead optimization problem, requiring us to predict a fitness function in many dimensions using relatively few data points. A model that performs well under these conditions is a Gaussian process, upon which we can apply the framework of classical Bayesian optimization methods. We show that even with no prior data, a tailored Bayesian optimization algorithm is capable of autonomously aligning up to eight dimensions of a digital twin of the TES beamline at NSLS-II in only a few minutes. We implement this approach in a software package for automatic beamline alignment, which is available out-of-the-box for any facility that leverages the Bluesky environment for beamline manipulation and data acquisition.
Synchrotron beamline alignment is often a cumbersome and time-intensive task due to the many degrees of freedom and the high sensitivity to misalignment of each optical element. We develop an online learning model for autonomous optimization of optical parameters using data collected from the Tender Energy X-ray Absorption Spectroscopy (TES) beamline at the National Synchrotron Light Source-II (NSLS-II). We test several optimization methods, and discuss the effectiveness of each approach, as well as their application to different optimization problems and benchmarks for beamline performance. We also discuss the practical concerns of implementing autonomous alignment systems at NSLS-II, and their potential use at other facilities.
X-ray Compound Refractive Lenses (CRLs) made out of diamond have a number of attractive features for applications at modern light sources, such as relatively large refractive index decrement and yet relatively low absorption for hard Xrays, low thermal expansion coefficient and high mechanical rigidity (allowing to safely use them as first optical elements of beamlines), and relatively low undesirable scattering from their volume. However, diamond CRLs are hard to fabricate and process to a (sub-)micron accuracy of the surface shape, required for aberration-free focusing of hard Xrays. We will report on results of experimental tests of first generation 2D diamond CRLs manufactured by Euclid Techlabs LLC. The tests were performed at the Coherent Hard X-ray beamline of the National Synchrotron Light Source II, and included measurements of intensity profiles of ~13 keV undulator radiation focused by one diamond lens in a low-demagnification geometry. Such geometry is typically used for the X-ray beam transport and can be used for the imaging-based diagnostics of the emitting electron beam. The quality of X-ray focusing with the new diamond CRL was analyzed by comparing the measurement results with partially-coherent wave-optics simulations performed with Synchrotron Radiation Workshop code. The tests of the diamond CRL also included measurements of small-angle X-ray scattering produced by it, and comparison of these data with the scattering data from a beryllium CRL with the same focal length.
The “Synchrotron Radiation Workshop” (SRW) computer code is extensively used for the development of insertion devices (IDs) and X-ray beamlines at the National Synchrotron Light Source II and at other light source facilities. Among frequently used types of SRW calculations are the calculations of spontaneous emission from an ID in a storage ring, physical optics based simulations of propagation of this partially-coherent radiation through a beamline, and the simulations of propagation of 3D time-dependent radiation pulses through instruments of X-ray Free-Electron Lasers (XFELs). The two types of radiation propagation calculations are CPU-intensive, therefore for each of them parallel algorithms have been developed in SRW. For the storage ring related calculations, the parallel processing was implemented using the Message Passing Interface (MPI). For the XFEL calculations, a shared memory approach provided by the Open Multi-Processing (OpenMP) was adopted. The two parallelization methods, and their implementation in SRW, have different advantages and drawbacks: the MPI-parallelization of partially-coherent calculations for storage rings has a good scaling, but over-consumes memory, whereas the OpenMP-parallelization of time-dependent XFEL calculations is memory-efficient, but it can only scale within one multi-core server. We are reporting the results of the efficiency tests of these two types of parallel calculations, obtained for representative optical schemes. The tests were performed on an isolated server as well on a large computer cluster - the US DOE’s NERSC scientific computing facility.
Simulation of beamlines at light sources is an essential part of their design and commissioning. Such simulations can be performed by the Synchrotron Radiation Workshop (SRW) code, which now has a user-friendly, browser- based interface, Sirepo. The simulations, utilizing a concept of a "virtual" beamline, can aim to optimize the specific aspects of a beamline, such as maximization of the flux, minimization of the beam size, etc. These tasks are also performed at the physical beamlines using various alignment procedures. At NSLS-II these procedures are executed by the Bluesky data collection framework. The Sirepo-Bluesky interface leverages both systems to allow for the multiparameter optimization of the X-ray source and beamline optics with the power of bluesky's plans used for the daily experiments at NSLS-II, and databroker's capabilities to retrieve the captured data and metadata to perform further analysis. Such a "collaboration" between the frameworks can be used to store the simulated results in the same database as for the experimental data, and seamlessly apply the same analysis pipelines, demonstrated in recent publications. In a simulation, multiple parameters can be changed at once and be stored as a snapshot of the "virtual" beamline in time along with the corresponding results of the simulations. A global optimization algorithm (e.g., a genetic algorithm) can then utilize the data to find the best configuration for the desired outcome. Such an optimization procedure can be seamlessly applied to the real hardware by substituting the virtual motors and detectors by the real ones.
Detailed simulations of experiments carried out at modern light sources are directly related to the most efficient and productive use of these facilities for research in multiple branches of science and technology. The “Synchrotron Radiation Workshop” computer code with its Python interface, and Sirepo web-browser-based graphical user interface, currently supports physical optics simulations of coherent X-ray scattering and imaging experiments on user-defined virtual samples. We present examples of simulations of coherent scattering experiments that are typically performed at the Coherent Hard X-ray beamline at Brookhaven National Laboratory’s (BNL) National Synchrotron Light Source II. We also present several comparisons of the simulations with the results of actual coherent X-ray scattering experiments with nano-fabricated test samples produced at BNL’s Center for Functional Nanomaterials.
The brightness and coherence of modern light sources is pushing the limits of X-ray beamline design. The open source Synchrotron Radiation Workshop (SRW) provides physical optics based algorithms for correctly simulating such beamlines.1 We present new SRW capabilities to calculate source brightness and related quantites for undulators. The Sirepo cloud computing framework2, 3 includes a browser-based GUI for SRW.4–6 In addition to high-accuracy wavefront simulations, the Sirepo interface now supports analytical calculations for flux, photon beam size, divergence and photon brightness. We have included the effects of detuning from resonance and electron beam energy spread, which can be important in realistic operational conditions. We compare our results to features previously available in the Igor Pro interface to SRW, to analytical formulae available in the literature, and also to the results of simulated wavefront propagation. Differences between the various approaches are explained in detail, so that all the assumptions, conventions and ranges of validity can be better understood.
High-accuracy physical optics calculation methods used in the “Synchrotron Radiation Workshop” (SRW) allow for multiple applications of this code in different areas, covering development, commissioning, diagnostics and operation of X-ray instruments at light source facilities. This presentation focuses on the application of the SRW code for the simulation of experiments at these facilities. The most complete and most detailed simulation of experiments with SRW is possible in the area of elastic coherent scattering, where the interaction of radiation with samples can be described with the same transmission-type “propagators” that are used for the simulation of fully- and partially-coherent radiation propagation through X-ray optical elements of beamlines. A complete “source-to-detector” simulation of such an experiment for a lithographic sample is described here together with comparisons of the simulated coherent scattering data with actual measurements results, obtained at the Coherent Hard X-ray (CHX) beamline of the National Synchrotron Light Source II (NSLS-II). Particular attention is paid to the analysis of visibility of speckles and intensity levels in the scattered radiation patterns at different degrees of coherence of the radiation entering the sample.
We present the application of fully- and partially-coherent synchrotron radiation wavefront propagation simulation functions, implemented in the "Synchrotron Radiation Workshop" computer code, to create a ‘virtual beamline’ mimicking the Coherent Hard X-ray scattering beamline at NSLS-II. The beamline simulation includes all optical beamline components, such as the insertion device, mirror with metrology data, slits, double crystal monochromator and refractive focusing elements (compound refractive lenses and kinoform lenses). A feature of this beamline is the exploitation of X-ray beam coherence, boosted by the low-emittance NSLS-II storage-ring, for techniques such as X-ray Photon Correlation Spectroscopy or Coherent Diffraction Imaging. The key performance parameters are the degree of Xray beam coherence and photon flux, and the trade-off between them needs to guide the beamline settings for specific experimental requirements. Simulations of key performance parameters are compared to measurements obtained during beamline commissioning, and include the spectral flux of the undulator source, the degree of transverse coherence as well as focal spot sizes.
The paper presents an overview of the main functions and new application examples of the “Synchrotron Radiation Workshop” (SRW) code. SRW supports high-accuracy calculations of different types of synchrotron radiation, and simulations of propagation of fully-coherent radiation wavefronts, partially-coherent radiation from a finite-emittance electron beam of a storage ring source, and time-/frequency-dependent radiation pulses of a free-electron laser, through X-ray optical elements of a beamline. An extended library of physical-optics “propagators” for different types of reflective, refractive and diffractive X-ray optics with its typical imperfections, implemented in SRW, enable simulation of practically any X-ray beamline in a modern light source facility. The high accuracy of calculation methods used in SRW allows for multiple applications of this code, not only in the area of development of instruments and beamlines for new light source facilities, but also in areas such as electron beam diagnostics, commissioning and performance benchmarking of insertion devices and individual X-ray optical elements of beamlines. Applications of SRW in these areas, facilitating development and advanced commissioning of beamlines at the National Synchrotron Light Source II (NSLS-II), are described.
Synchrotron Radiation Workshop (SRW) is a powerful synchrotron radiation simulation tool and has been widely used at synchrotron facilities all over the world. During the last decade, many types of X-ray wavefront sensors have been developed and used. In this work, we present our recent effort on the development of at-wavelength metrology simulation based on SRW mainly focused on the Hartmann Wavefront Sensor (HWS). Various conditions have been studied to verify that the simulated HWS is performing as expected in terms of accuracy. This at-wavelength metrology simulation tool is then used to align KB mirrors by minimizing the wavefront aberrations. We will present our optimization process to perform an ‘in situ’ alignment using conditions as close as possible to the real experiments (KB mirrors with different levels of figure errors or different misalignment geometry).
“Sirepo” is an open source cloud-based software framework which provides a convenient and user-friendly web-interface for scientific codes such as Synchrotron Radiation Workshop (SRW) running on a local machine or a remote server side. SRW is a physical optics code allowing to simulate the synchrotron radiation from various insertion devices (undulators and wigglers) and bending magnets. Another feature of SRW is a support of high-accuracy simulation of fully- and partially-coherent radiation propagation through X-ray optical beamlines, facilitated by so-called “Virtual Beamline” module. In the present work, we will discuss the most important features of Sirepo/SRW interface with emphasis on their use for commissioning of beamlines and simulation of experiments at National Synchrotron Light Source II. In particular, “Flux through Finite Aperture” and “Intensity” reports, visualizing results of the corresponding SRW calculations, are being routinely used for commissioning of undulators and X-ray optical elements. Material properties of crystals, compound refractive lenses, and some other optical elements can be dynamically obtained for the desired photon energy from the databases publicly available at Argonne National Lab and at Lawrence Berkeley Lab. In collaboration with the Center for Functional Nanomaterials (CFN) of BNL, a library of samples for coherent scattering experiments has been implemented in SRW and the corresponding Sample optical element was added to Sirepo. Electron microscope images of artificially created nanoscale samples can be uploaded to Sirepo to simulate scattering patterns created by synchrotron radiation in different experimental schemes that can be realized at beamlines.
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