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 different conformations) verses different molecules within one model. I'm modifying the structure.vectors() user function now, and this is probably the one you are interested in. Using this function, you can extract the vectors from all different models and these will be placed in the spin container. With the 'ave' arg set to False, each spin container will have a list of 3D vectors for all models.
As for analysing the spread of these vectors and then doing something with that, nothing is present in relax. If you would like to have this functionality, a little work will need to be done and a few algorithms designed. The eliminate() user function for deselecting spins is close but not quite what you need. It accepts an arbitrary function but is not the correct place for this idea. Better would be something like: deselect.mobile() deselect.structural_noise() deselect.vectors() deselect.spread_vectors() with an argument such as (vector_spread_cutoff=0.53), where 0.53 is some measure of the spread. This might be expandable to B-factors. If the name deselect.mobile() is used, this could cover a vector spread, B-factors, low S2 values, etc. Oh, with the deselect user functions, there should always be a counterpart in the select user function class. This will allow the deselected spins of the first analysis to be used in a second with local tm values rather than a global diffusion tensor. Is this what you had in mind? Regards, Edward On Thu, Jan 15, 2009 at 4:33 PM, Sébastien Morin <sebastien.mori...@ulaval.ca> wrote: > 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 thought this could be useful to eliminate such residues with > tremendous motions from diffusion tensor optimization and test them as > diffusing independently (local tm). > > Is there a way to do that in relax ? > > We saw the sample script 'xh_vector_dist.py' which allows one to plot > the vector orientations distribution. However, what we would like to get > would be a file containing the orientations which could allow us to > compare different structures quantitatively on a per residue basis... > > Thanks for help ! > > > Sébastien Morin > > _______________________________________________ > relax (http://nmr-relax.com) > > This is the relax-users mailing list > relax-users@gna.org > > To unsubscribe from this list, get a password > reminder, or change your subscription options, > visit the list information page at > https://mail.gna.org/listinfo/relax-users > _______________________________________________ relax (http://nmr-relax.com) This is the relax-users mailing list relax-users@gna.org To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-users