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It might be convenient (for debugging or PDB writing purposes) to store some metadata along with each atom in a System object. User-defined metadata such as atom name, residue index, and the like, could make things much simpler for the programmer who would not need to keep multiple data structures in synchrony this way.
I'm not entirely sure how this would be implemented due to C++'s insistence on type safety, but there may be a clever way to allow for this without too much hassle. The information wouldn't need to be stored on the GPUs -- it would just provide for some convenience for the programmer in allowing additional per-particle metadata to be stored in a System object and used as needed.
John |
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