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nzhagen / jcamp

A set of Python utilities for reading JCAMP-DX files.
MIT License
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Implemented support for compound files #16

Closed bronsonp closed 4 years ago

bronsonp commented 4 years ago

This PR implements support for compound files, where multiple blocks are present in a single file. These are documented in Table XI in the specification.

The implementation works by extracting the lines that make up each block, then recursively calling jcamp_read on this sub-section of the file.

An example data file is included in data/infrared_spectra/example_compound_file.jdx that can be used to test this functionality.

This PR also adjusts the parser to allow the semicolon to be a separator between numbers, which is necessary to read files generated by "The Unscrambler" software. I also expanded the whitespace separator to the regex \s (e.g. space, tab, \r and \n) since I found Windows linefeed characters were not being properly handled by the parser.

nzhagen commented 4 years ago

Thanks for the many improvements! I've merged the changes into the master branch. I also modified the unit testing code to accommodate the new possibility of having "children" spectra. Along the way, I found a bug in the existing file parser (dealing with DUP codes) and fixed that as well.