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madscatt / zazzie

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Add component names to Decomposition output files #185

Closed skrueger111 closed 3 weeks ago

skrueger111 commented 1 month ago

The output files for the composite scattering intensities refer to the intensities as "subunit-1", "subunit-2" and "inter-subunit" intensities. It would be less confusing if the user-supplied component names were used.

Change to:

subunit-1 => component_name[1] subunit-2 => component_name[2] inter-subunit => component_name[1] - component_name[2]

Additionally, the general output file doesn't contain any information about the samples. The component names should be added to the file header.

skrueger111 commented 3 weeks ago

Added the component names to the output files for the composite scattering intensities. Ran decomposition from GUI mimic. The output files have the component names in the file headers.