choderalab / openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
http://openmmtools.readthedocs.io
MIT License
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Add (optional) topology to testSystems #20

Open jhprinz opened 9 years ago

jhprinz commented 9 years ago

This would come in very handy for our purposes. If at least in some systems we could get an openmm.Topology() object or mdtraj.Topology() object that would be great. Maybe we can add an extended TestSystem like

class ExtendedTestSystem(TestSystem):

    def __init__(self, args, topology):
        super(ExtendedTestSystem, self).__init__(args)
        self.topology = topology

This might make it easier to analyze results later. Any ideas?

Mention @dwhswenson here to get his opinion.

kyleabeauchamp commented 9 years ago

See #8

Also, we should probably not impose an MDTraj requirement here, so it will have to be an openmm topology for now. It's easy enough to convert to MDTraj from OpenMM...

kyleabeauchamp commented 9 years ago

Actually, I suppose we could also expose an MDTraj topology if we keep use local imports to avoid a install-time dependency.

jhprinz commented 9 years ago

openmm.Topology is fine. mdtraj can convert easily enough. If there is no objection I would add the topology to some of the examples that I use. We can see if that makes sense.

jchodera commented 9 years ago

Let's use the OpenMM Topology for this.