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-ADDRESS@xxxxxxx>:
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@xxxxxxx 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