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X-RayCalc 3

X-ray Calc 3 is a revised and improved version of the software for computer simulation of X-ray reflectivity, including normal incidence and grazing incidence X-ray reflectometry (NIXR and GIXR). Find more information about the previous version here https://linkinghub.elsevier.com/retrieve/pii/S2352711019303681

In this version, the automatic optimization based on a modified LFPSO algorithm was implemented (see https://ieeexplore.ieee.org/document/10066334/ and https://journals.iucr.org/j/issues/2024/02/00/te5127/index.html for further details).

The X-Ray Calc distribution contains several demonstration projects located in the Examples folder. To see the demos, click the Open button, navigate to the Examples folder, and select a project file.

Help

You can find manuals, troubleshooting, and lessons here:

https://github.com/OleksiyPenkov/X-RayCalc3/wiki

Acknowledging

If you use X-Ray Calc in your research, please cite the following paper:

O.V. Penkov, M. Li, S. Mikki, A.Devizenko, I. Kopylets. X-Ray Calc 3: improved software for simulation and inverse problem-solving for X-Ray reflectivity. Journal of Applied Crystallography, 57(2):1-12 (2024). http://dx.doi.org/10.1107/S1600576724001031

Changelog

2024-03-18 3.1.1

Changed:

  • Layer editing logic

2024-01-19 3.1.0

Added:

  • AutoSave project after each successful fitting iteration
  • x64 version was added to the distribution

2023-08-08 3.0.6

Fixed:

  • Poly Fitting (using of high orders)
  • Drawing of NP profiles
  • Minor errors
  • Interface fixes Added:
  • Profile Table viewer
  • Storing auto-generated tables in the project file
  • Copy structure as image (png)
  • GIU improvements

2023-07-31 3.0.5

Fixed:

  • Poly Fitting
  • Shake (k2 error)
  • "Paired" check-box behavior
  • Deleting exp. curve
  • Decimal separator mismatch
  • Main graph scaling
  • Refactoring (dcc32 warnings) Reworked
  • Defalt Shake LFPSO parameters

2023-07-18 3.0.4

Added:

  • Popup menu for stacks
  • Popup menu for layers
  • Some settings Fixed/Reworked
  • Poly Fitting
  • Stack selection
  • Global refactoring (Clearing [dcc32 Warnings/Hints])

2023-07-12 3.0.4 beta Fixed:

  • Memory leaking Added:
  • Data curve smoothing
  • Undo for layer operations

2023-07-06 3.0.3

Fixed:

  • Bugs in the interface (GitHub #12,8,9,13,14,18)
  • internal LFPSO optimizations Added:
  • Fitting by polynomial distributions Changed
  • "Gradient editor" replaced with general "Functional profile editor"

2023-06-26 3.0.2

Fixed:

  • Bugs in the interface (GitHub #15, #19, #20, #22)
  • Re-seeding in Shake LFPSO Changed
  • Adding a new material
  • Optimizations of fitting algorithms Added:
  • Materials selection in "New materials"

2023-06-19 3.0.1

Fixed:

  • Calculation by the wave is not working Added:
  • Simple text editor for structure's JSON
  • Viewer/editor for binary Henke tables