If the file relates to powder diffraction indexing (like PreDICT or FOX), a useful feature is a to ensure data quality. Validation : Add a check that ensures the -stepsize does not exceed 0.01∘0.01 raised to the composed with power 0.02∘0.02 raised to the composed with power , as larger steps can compromise indexing quality.
This feature automates the search for optimal scaling factors in diffraction data (useful for programs like XDS). File: DFraction-0.01-pc.zip ...
: It tests scaling constants (e.g., 0.1 to 10.0) and identifies the best fit for experimental structures. Implementation Example (Python) : If the file relates to powder diffraction indexing
: Implement a "Check Data Integrity" button in the GUI that scans imported .cif or raw data files for this specific precision threshold. File: DFraction-0.01-pc.zip ...