Fix 202 #205
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Fix 202 #205
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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)
lohedges
approved these changes
Jun 24, 2024
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This pull request fixes issue #202.
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 should have fixed the bug - the code now ensures that the CGAtomIdx order will always match the AtomIdx order. I fixed the issues this caused in the protein merge code by making sure that added atoms were given their correct AtomIdx based on their added location in the molecule. Could you test this to see if this solves all the problems (and doesn't introduce other ones in BioSimSpace).