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jmborr / idpflex

Analysis of intrinsically disordered proteins by comparing MD simulations to Small Angle Scattering experiments
http://idpflex.readthedocs.io/en/latest/
MIT License
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Calculate profiles for trajectories #92

Open ConnorPigg opened 5 years ago

ConnorPigg commented 5 years ago

Calculate profile for each frame in a given trajectory. Should leverage the function described by #39. Can be used to generalize the gromacs gmx sans and gmx saxs tools to other trajectories understood by MDAnalysis.

generate_profiles(atom_group, trajectory, profile_property_class):
    # type: (AtomGroup, Trajectory, <T>) -> List[<T>]
    pass