Fix 199 #206
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Fix 199 #206
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…AtomIdx order. This works really well, except that it fails when merging submolecules, because the CGAtomIdx order changes on commit. I need to fix this. I suspect it will be by converting merged proteins into a single cutgroup?
…m is correct for its position in the molecule (i.e. is one higher than the AtomIdx of the last atom in the residue)
…plus legacy.System.System). Also added "origin" and "zero" as recognised options for constructing vectors, e.g. ``` c = mols.cursor() c.make_whole(center="origin") ``` will work.
lohedges
approved these changes
Jun 24, 2024
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This pull request fixes issue #199
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]Suggested reviewers:
@lohedges
Any additional context of information?
This builds on #fix_202, so merging this will merge both. It's a small change, but looks bigger as I had to regenerate the System wrappers (I added the "center" keyword to the C++ class too)