move header writing in gmx files to a system level meta attribute #658
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…dary structure annotation during martinize
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pckroon
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Feb 7, 2025
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Nice work.
I do think there's some snakes in the grass where the headers of separate molecules start to affect each other though. https://github.com/marrink-lab/vermouth-martinize/pull/658/files#diff-4071134fd6f80afcd683f455e2558cc2fbd683b801fe6bc78ebc28fb86cdf655R225 modifies the header for the entire system, rather than just the one molecule.
Not sure that's a real issue.
- needed to move the command comment to just after the system is made, otherwise the output files have things written the wrong way around
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Moved things around. Moving the secondary structure part to dssp made a slight mess because it then wrote that ahead of the command used, which IMO is important to keep as the first line in the itp file |
pckroon
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Feb 10, 2025
csbrasnett
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testpypi
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pckroon
requested changes
Feb 10, 2025
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Thanks, working on fixing the test and there's something very weird happening with the line length stuff... will be done eod... |
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instead of collecting the header for gmx files as a list, move it to a system.meta["header"] list that can be more dynamically added to