X-H vector orientations

Hi, We are currently studying a system for which many structures are available. We thought it would be a great idea to compare X-H (N-H in our case) orientations to spot residues for which the orientation varies in the different structures, i.e. for which there might be important motions. We th

Re: X-H vector orientations

Hi, I'm actually changing that code at the moment. If you follow my commit messages you'll see how this will be handled in relax, very soon. The changes are happening in the multi_structure branch where I am introducing the distinction between different models (the same molecules but with differ

Re: X-H vector orientations

Hi Ed, Thanks for the detailed and rapid answer ! These functionalities would be great ! The use of X-H vectors orientations spread could be used in cases where several structures are present to assess flexibility from different structures ! This would allow a better use of these structures, but

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

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 Ed, I tried what you proposed... from generic_fns.mol_res_spin import spin_loop pipe.create() sequence.read() structure.read_pdb() structure.vectors() for spin, spin_id in spin_loop(return_id=True): print "%s %s" % (spin_id, spin.xh_vect)

Re: X-H vector orientations

Hi, Sorry for not getting back to this message earlier, I've had a few deadlines lately. Please see below for more. On Wed, Feb 4, 2009 at 9:16 PM, Sébastien Morin wrote: > Hi Ed, > > I tried what you proposed... > > > from generic_fns.mol_res_spin import spin_loop > p