Jkim9486/Scube: S-cube v3.21

S-cube v3.21

• A new "results tag" feature has been introduced, providing more detailed information within the results folder, allowing users to better track simulation outcomes.
• Error messages are now triggered if invalid molecular structure files are provided, ensuring users are immediately alerted to potential input issues.
• Error messages are now triggered if invalid noise files are provided, improving input validation and preventing simulation errors.
• A stoichiometry check has been implemented in simulations, with warnings displayed when stoichiometry errors are detected, helping users identify and correct these problems early.
• On Windows operating systems, the results folder now automatically opens upon completion of a simulation, streamlining the workflow by allowing users to access output files immediately.

S-cube with sensitivity plots is guaranteed to work reliably in MATLAB 2020B and later on Windows 10 and RedHat-based Linux.

S-cube with sensitivity plots is detailed in the following papers:

"Estimating signal and noise of time-resolved X-ray solution scattering data at synchrotrons and XFELs", J. Kim, J. G. Kim, H. Ki, C. W. Ahn, H. Ihee*, J. Synchrotron Rad., 27, 633-645 (2020)

"Sensitivity of time-resolved diffraction data to changes in internuclear distances and atomic positions", H. Jeong, H. Ki, J. G. Kim, J. Kim, Y. Lee, and H. Ihee*, Bull. Korean Chem. Soc., 1-15 (2022)