Dear Christina. Thank you for your contribution.
I am sure this will be of benefits to other users, and a good reference for automatic back-calculation of spin relaxation data. Time is always precious and so the development of this can take some time. But it is essential that the support request is described and including a potential fix. This will make the solution easier. Thank you again. :) May the "good results" be with you and happy "relaxing". Best Troels 2015-11-20 11:36 GMT+01:00 Christina Möller < no-reply.invalid-addr...@gna.org>: > URL: > <http://gna.org/support/?3303> > > Summary: Automatic back-calculation of spin relaxation > data > Project: relax > Submitted by: cmoeller > Submitted on: Fri 20 Nov 2015 10:36:06 AM UTC > Category: Feature request > Priority: 5 - Normal > Severity: 1 - Wish > Status: None > Assigned to: None > Originator Email: > Open/Closed: Open > Discussion Lock: Any > Operating System: GNU/Linux > > _______________________________________________________ > > Details: > > After the full model-free analysis of relaxation data using the > dauvergne_protocol.py script it would be interesting to compare the > back-calculated values to the original experimental values. > > The generate_ri.py script back-calculates the relaxation data from given > residue-specific s2, s2f, s2s, te, tf, ts values that are obtained from the > model-free analysis. The generate_ri.py script that can be found in the > sample > scripts/model-free folder generates back-calculated data for just one > residue-specific set of parameters. To obtain the back-calculated data for > i.e. 80 residues the script has to be used 80 times. It would be more > efficient if the script is started only once and the residue-specific > parameters are loaded automatically for each residue in order to generate > the > back-calculated values for all residues. > Attached you can find some example data. > > A colleague who is more familiar with python than me tried to find a > solution > and edited the generate_ri.py script. Attached you can find the modified > script named generate_ri_mod.py. To run this script the results.py script > is > needed because it extracts the data from the results.bz2 file. This > modified > script back-calculates the values automatically and generates an output > file > named relaxation_data.dat containing back-calculated values for all > residues. > You will probably have a solution which is more consistent with your > programming of relax. > > > > > _______________________________________________________ > > File Attachments: > > > ------------------------------------------------------- > Date: Fri 20 Nov 2015 10:36:06 AM UTC Name: results.bz2 Size: 344kB By: > cmoeller > Example data and used relax script > <http://gna.org/support/download.php?file_id=25821> > ------------------------------------------------------- > Date: Fri 20 Nov 2015 10:36:06 AM UTC Name: generate_ri.py Size: 5kB > By: > cmoeller > Example data and used relax script > <http://gna.org/support/download.php?file_id=25822> > ------------------------------------------------------- > Date: Fri 20 Nov 2015 10:36:06 AM UTC Name: generate_ri_mod.py Size: 7kB > By: cmoeller > Example data and used relax script > <http://gna.org/support/download.php?file_id=25823> > ------------------------------------------------------- > Date: Fri 20 Nov 2015 10:36:06 AM UTC Name: results.py Size: 4kB By: > cmoeller > Example data and used relax script > <http://gna.org/support/download.php?file_id=25824> > > _______________________________________________________ > > Reply to this item at: > > <http://gna.org/support/?3303> > > _______________________________________________ > Message sent via/by Gna! > http://gna.org/ > > > _______________________________________________ > relax (http://www.nmr-relax.com) > > This is the relax-devel mailing list > relax-devel@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-devel > _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list relax-devel@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-devel
