haddocking
update `caprieval` to handle coarse-grained structures
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Checklist
- [ ] Tests added for the new code
- [ ] Documentation added for the code changes
- [x] Does not break licensing
- [x] Does not add any dependencies, if it does please add a thorough explanation
Summary of the Pull Request
This pull request corresponds to the adaptation of the caprieval module for coarse-grained structures.
Related Issue
Additional Info
For the cgffversion parameter, I chose this option instead of opening and closing the pdb files in the caprieval module directly, which was the only other solution I could think of to check if it was CG or not. This pdb opening or closing felt tedious, especially because it is tricky to differentiate between martini2 and martini3 structures based on the pdb.
For the variable cg , I indeed made a mistake, at first it was a bool then I changed my mind but didn't change the definition of the variable
I will correct it :)
For the cgffversion parameter, I chose this option instead of opening and closing the pdb files in the caprieval module directly, which was the only other solution I could think of to check if it was CG or not. This pdb opening or closing felt tedious, especially because it is tricky to differentiate between martini2 and martini3 structures based on the pdb.
Don't you have access to the type of topology based on the content of the io.json ?
Hi @rversin : I am not sure whether you're still working on this, but I would suggest to simply add a couple of tests in test_module_caprieval.py rather than creating a brand new test file. For caprieval, the CG is just a property of the structures, which should be tested in the tests proper to the module. We can save some lines and complexity without having tons of separate test files :)
Hello everyone, I did the last checks, and hopefully I didn't miss anything :) If you all agree, we should be able to merge the branch into CG-HADDOCK.