Re: X-H vector orientations

Oh, maybe you want the spin loop set up like: for spin, spin_id in spin_loop(return_id=True): print "%s %s" % (spin_id, spin.xh_vect) So you know which molecule/residue/atom you are looking at. Regards, Edward On Sun, Jan 18, 2009 at 1:26 PM, Edward d'Auvergne wrote: > Hi, > > relax alre

Re: X-H vector orientations

Hi, relax already stores all the bond vectors in the spin container, if the ave argument to structure.vectors() is set to False and multiple models are loaded. There's nothing to dump these values to a file yet though (value.write() I don't think can output lists or vectors), or nothing to really