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Revisions №61132

branch: master 「№61132」
Commited by: Rocco Moretti
GitHub commit link: 「db9e98799b2b7be0」 「№4483」
Difference from previous tested commit:  code diff
Commit date: 2020-02-13 12:08:09

Merge pull request #4483 from RosettaCommons/roccomoretti/restype_converter_roundtrip Promote restype_converter application to public I initially implemented the restype_converter app as a pilot application, because the output formats were a bit sketchy in their completeness. With this PR, I fleshed out the params file output, such that it should be able to output lines for each of the input lines in the params file. Theoretically, the params files should now round-trip on a functional basis, though they don't necessarily round-trip on a textual one. (Loss of comments, reorganization, different precisions & spacings, equivalent ways of writing the same thing, etc.) I think this is usable enough to promote it to public. The SDF output files aren't necessarily round-trippable, but they're usable if all you want is atoms, bonds and coordinate information. I also extended the restype_converter integration test to make sure most all of the current params file lines are represented (and output), as well as implementing a basic round-trip test for fullatom types.

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