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.
You can find manuals, troubleshooting, and lessons here:
https://github.com/OleksiyPenkov/X-RayCalc3/wiki
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
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