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pegerto / mdakit_sasa

Toolkit to calculate the surface accessible area of a molecular dynamic trajectory
https://mdakit-sasa.readthedocs.io/en/latest/index.html
GNU General Public License v2.0
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SASA analysis should accept an AtomGroup or Universe #23

Open pegerto opened 10 months ago

pegerto commented 10 months ago

Expected behavior

Allow computation of SASA from a simple atom group.

Actual behavior

self = <mdakit_sasa.analysis.sasaanalysis.SASAAnalysis object at 0x28a656390>
universe_or_atomgroup = <[RecursionError('maximum recursion depth exceeded') raised in repr()] MDAnalisysAtomGroup object at 0x28a656690>
select = 'all', kwargs = {}

    def __init__(
        self,
        universe_or_atomgroup: Union["Universe", "AtomGroup"],
        select: str = "all",
        **kwargs
    ):
>       super().__init__(universe_or_atomgroup.trajectory, **kwargs)
E       AttributeError: 'MDAnalisysAtomGroup' object has no attribute 'trajectory'

../mdakit_sasa/mdakit_sasa/analysis/sasaanalysis.py:71: AttributeError