Comments: - The names should be more the questions that come up for me are (1) if it is coordinate RMSD, are the molecules rigidly aligned before it is computed (and with the hierarchies case, are they all aligned together or separately) (2) is it coordinate RMSD or distance RMSD (maybe I've just been around Vijay's lab too long, does anyone else use dRMSD?) (3) it's not really clear what the distance between two collections of Hierarchies (when do you average). I think the most important distinction is (1). And I'm not sure what the best way to convey it. Are there some conventional modifiers that someone knows? "structural" and "positional"?
- it probably should go in a new header distance.h as there are likely to be many such functions along the way. It definitely shouldn't be in pdb.h as they don't have to do with pdbs.
- Also, they should probably return doubles instead of Float (since that is just the storage type for attributes and doubles should always be used for computations).
On Thu, Jul 9, 2009 at 2:09 PM, Keren Laskerkerenl@salilab.org wrote: > hi, > > are you all ok with me adding a function > MPATOMEXPORT Float rmsd(const Hierarchy& m1 ,const Hierarchy& m2); > IMPATOMEXPORT Float rmsd(const Hierarchies& mh1 ,const Hierarchies& mh2); > > to pdb.h or utility.h in IMP::atom ? > > thanks, > Keren. > _______________________________________________ > IMP-dev mailing list > IMP-dev@salilab.org > https://salilab.org/mailman/listinfo/imp-dev >