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madscatt / zazzie

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multi-component analysis: read file written by sascalc #149

Open skrueger111 opened 1 year ago

skrueger111 commented 1 year ago

Multi-component analysis will have the option to either input Rg as a function of fraction D2O manually or read it from a sascalc output file. Currently, sascalc writes the contrast-dependent Rg in a log file that is generated along with each model SANS curve, meaning that there is a separate log file for each fraction D2O. Sascalc will need to write a SINGLE file containing Rg vs fraction D2O. Here, Rg can be from a single structure or an average Rg from an ensemble (or sub ensemble) of structures. The key is that it changes as a function of fraction D2O for model contrast variation data.

skrueger111 commented 2 months ago

This (future) sample_sascalc_output_file.txt is intended to be read by the stuhrmann parallel axis module.