Difference between revisions of "Software"

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** [https://github.com/refnx/refnx Available on github]
 
** [https://github.com/refnx/refnx Available on github]
 
** Citation:  A.R.J. Nelson and S.W. Prescott [http://scripts.iucr.org/cgi-bin/paper?rg5158 refnx: neutron and X-ray reflectometry analysis in Python] ''J. Appl. Cryst.'' '''2019'''. [https://doi.org/10.1107/S1600576718017296 doi: 10.1107/S1600576718017296]
 
** Citation:  A.R.J. Nelson and S.W. Prescott [http://scripts.iucr.org/cgi-bin/paper?rg5158 refnx: neutron and X-ray reflectometry analysis in Python] ''J. Appl. Cryst.'' '''2019'''. [https://doi.org/10.1107/S1600576718017296 doi: 10.1107/S1600576718017296]
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* '''Multifitting''': Reflectivity calculations for multilayer systems
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* '''Multifitting''': Reflectivity calculations for multilayer systems, including specular and off-specular calculation (to simulate GISAXS, off-specular intensity from interface roughness and in-layer particles).
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** Citation: M. Svechnikov [http://scripts.iucr.org/cgi-bin/paper?te5051 Multifitting: software for the reflectometric reconstruction of multilayer nanofilms] ''J. Appl. Cryst.'' '''2019''' [https://doi.org/10.1107/S160057671901584X doi: 10.1107/S160057671901584X]
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** [https://github.com/svech/Multifitting/releases Available on github]
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** Citation: M. Svechnikov [https://journals.iucr.org/paper?S1600576724002231 Multifitting 2: software for reflectometric, off-specular and grazing-incidence small-angle scattering analysis of multilayer nanofilms] ''Journal of Applied Crystallography'' '''2024''', 57(3), 848-858. [https://doi.org/10.1107/S1600576724002231 doi: 10.1107/S1600576724002231]
 
* '''MLReflect''': Machine-learning method for reflectivity curves
 
* '''MLReflect''': Machine-learning method for reflectivity curves
 
** [https://mlreflect.readthedocs.io/en/latest/ Docs] and [https://github.com/schreiber-lab/mlreflect/tree/master code]
 
** [https://mlreflect.readthedocs.io/en/latest/ Docs] and [https://github.com/schreiber-lab/mlreflect/tree/master code]
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* [https://www.comsol.com/ COMSOL multiphysics]
 
* [https://www.comsol.com/ COMSOL multiphysics]
 
* [https://pypi.org/project/macromax/ Macromax] Maxwell solver
 
* [https://pypi.org/project/macromax/ Macromax] Maxwell solver
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* [https://jcmwave.com/ JCMWave] JCMSuite
  
 
==Computing [[Materials]] Properties==
 
==Computing [[Materials]] Properties==

Latest revision as of 18:25, 13 August 2025

A common question for new GISAXS users is: "What software can I use to analyze my data?" Unfortunately, there is no single package that will allow you to perform any possible analysis. This is in part due to the diversity of possible kinds of data analysis one might want to do on GISAXS or GIWAXS images. The following lists a variety of packages that are available.

Data Viewing, Reduction, and Simple Analysis

These packages provide ways to view data, and perform simple operations (linecuts, etc.).

Geared towards 2D data

Geared towards 1D data

Data Modeling and Fitting

These packages can predict scattering curves for various possible nano- or molecular- structures. Some of the packages allow fitting of experimental data.

SAXS

BioSAXS

CD-SAXS

GISAXS

Reflectivity

Crystallography

Explicit Simulation

Methods that predict scattering by directly calculating/simulating the EM field propagation, wave/matter interactions, etc.

X-rays

These software packages directly simulation the propagation of an EM field, and/or the interaction between EM waves and material:

  • SRW (Synchrotron Radiation Workshop): Fast numerical simulation of near-field and far-field of radiation generated by electron beams traveling through magnetic fields. I.e. can be used to simulate x-ray emission from synchrotron sources (e.g. undulator).
  • Shadow: X-ray optics simulation package for coherent x-ray wavefront propagation simulations​​.
  • WPG (WavePropaGator): Software package for simulating coherent and partially coherent X-ray wavefront propagation, especially intended for simulating XFEL
  • McXtrace: Monte-Carlo ray tracing (based on McStas neutron ray-tracing package).
  • xrt (XRayTracer): Python library for ray-tracing and wave propagation.

General EM field

Computing Materials Properties

Synchrotron

  • SILX: Data reading/writing for synchrotron data formats.
  • BlueSky: Instrument control, including data saving into a database and access via databroker.

General

Custom

It is of course possible to code your own software for modeling or fitting scattering data. This is not as difficult as it may at first seem. The fundamental scattering equations are well-known (c.f. scattering, Fourier transform, Form Factor, Structure Factor, Lattice Factor), and can be brute-force solved numerically. Or, they can be solved (or simplified) analytically for a particular case. Many modern programming languages provide libraries for numerical integration, fitting, minimizing multi-dimensional parameter spaces, etc. (e.g. Python is particularly clean and powerful).

See Also

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