madscatt / zazzie

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multi-component analysis: read file written by contrast calculator #148

Open skrueger111 opened 1 year ago

skrueger111 commented 1 year ago

Multi-component analysis will have the option to either input partial specific volume, molecular weight, I(0) and delta_rho (contrast) manually or read them from a contrast calculator output file. However, contrast calculator doesn't currently write a single file containing all of these parameters. We don't want the user to have to specify more than one file to read. Thus, contrast calculator will need to write out a SINGLE file containing:

skrueger111 commented 2 months ago

There are two examples of (future) contrast calculator output files:

sample_contrast_calculator_output_file.txt is intended to be read by the match point, stuhrmann parallel axis and decomposition modules

sample_contrast_calculator_output_file1.txt is used with the stoichiometry module

skrueger111 commented 1 month ago

The reading of the contrast calculator output file is going to be handled at the GenApp level. There are open tickets on ehb54/zazzie for this issue. Make sure that the sample contrast calculator output files are also included in those tickets.