Bond/Angle/Dihedral measure functions

mosdef-hub / gmso

Flexible storage of chemical topology for molecular simulation

https://gmso.mosdef.org

MIT License

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Bond/Angle/Dihedral measure functions #100

Open ahy3nz opened 5 years ago

ahy3nz commented 5 years ago

Subclasses of Connection should have a function measure() that measures that bond/angle/dihedral. This will be good for sanity-checking your simulation.

Things to consider:

How we want to implement (define C functions like mdtraj vs just use scipy)
Considering minimum image convention (which means the Connection instance will need to know something about the topology.box

mattwthompson commented 5 years ago

I think this would be a nice feature but (imo) is tangential to the core objectives and may require a good bit of work to implement in more than a primitive manner.