Re: [IMP-dev] rmsd function

[Javier Ángel Velázquez Muriel <javi@salilab.org>]

I agree with Dina, and still don't see why rmsd has to assume anything. What you do before computing rmsd is your business. It is like sqrt(), or cos(), or whatever. Provided the arguments are correct, the way you interpret the result of the function is your business again.

2009/7/9 Dina Schneidman <">duhovka@gmail.com>

I suggest this interface, since it is better defined:

IMPATOMEXPORT Float rmsd(const XYZs& m1 ,const XYZs& m2);

On Thu, Jul 9, 2009 at 3:31 PM, Daniel Russel<">drussel@gmail.com> wrote:
> 2009/7/9 Javier Ángel Velázquez Muriel <">javi@salilab.org>:
>> It does not matter. rmsd is going to give you a number no matter if the
>> molecules are aligned or not. The thing is how you interpret the number, so
>> discussing about alignment does not apply for implementation, only for
>> interpretation. Correspondence does apply. If not addressed, fine with me :)
> Sure. But for the API, all we really care about is interpretation :-)
> I think the name had better make clear which interpretation is
> correct.
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