Orochi project

Orochi Project is a suite of programs for X-ray structural analyses including X-ray diffraction (XRD) and X-ray pair distribution function (PDF). "Orochi" was named after a legendary eight-headed dragon in Japanese myths, "Yamata no Orochi". All the programs in Orochi Project are written in python and connected to work concertedly.


Current status

The followings are open as beta-versions.

(0) "Orochi" is a central program to connect the branches (MaterialsPDF and PIXIA currently), and thus they can run together to analyze data effectively. With having more branches, Orochi will be more powerful.

(1) MaterialsPDF: A program for converting total scattering patterns into PDFs.

(2) PIXIA: A program for converting two-dimensional data into total scattering patterns. You can find excellent signal-to-noise ratios.


Under development

(1) Program for running Rietveld analysis of XRD with Rietan-FP as an engine. And, another concept of XRD analysis is also being developed.

(2) Program for simulating stacking faults with Diffax as an engine. Again, another concept for this kind of analysis is being developed.

(3) Program for running real-space Reverse Monte Carlo analysis (the work using PDFfit2 as an engine was reported previously and a new one dedicated for this simulation will be open soon. [Tominaka, S.; Kawakami, K.; Fukushima, M.; Miyazaki, A., Physical Stabilization of Pharmaceutical Glasses Based on Hydrogen Bond Reorganization under Sub-Tg Temperature. Mol Pharmaceut 2017, 14 (1), 264-273.])


Developing environment

Orochi is written in python with NumPy and SciPy modules. The GUI is formed using wxpython. The program is compiled as an exe file for Windows.

News

-20th Aug 2018: The latest version, beta 5.0, was uploaded.

-1st March 2019: The latest version, beta 8.5 and a few older vesions were uploaded. The latest one may have bugs in the live conversion mode of PIXIA.

Note that this version, beta x.x, can be downloaded and you can save the files into a folder (for example, "C:\Orochi").

Then, you can run the exe file. The following reference can give you some instructions of the program (see the supporting information file).

ACS Omega, 2018, 3 (8), pp 8874–8881 (DOI: 10.1021/acsomega.8b01693)