makes sense btut less convinate. If we agree on xyz I'll put in it in
algebra.
On Jul 10, 2009, at 1:39 AM, Dina Schneidman wrote:
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<>
wrote:
2009/7/9 Javier Ángel Velázquez Muriel <>:
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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