Hi, If you would like to implement this, please feel free. I have so much to do currently with relax that I won't have a chance to develop this code for a long time. This development will have to be done within a branch because of the disruptive nature of the code. I would suggest that you do something similar to what you did with the consistency testing code, by copying and modifying the reduced spectral density mapping code. However in this case, I would suggest copying and modifying the relaxation curve-fitting code. Don't be afraid of doing anything, as I'll check all committed code as always and every change can always be reverted. For a start, I would develop a system test. Having some limited relaxation dispersion data, as peak heights, and the final results will be required. Published data could be useful for this, as then it could be checked against the published results to make sure that the code is correct. Then you can store the input data into 'test_suite/shared_data', write a script called something like 'test_suite/system_tests/scripts/relaxation_dispersion.py' which implements a complete relaxation dispersion analysis (the script can be later copied into 'sample_scripts/'), and then have code in the system test checking if the final values are correct. Then I would implement the necessary user functions. Then the specific_fns code. And finally the maths_fns code with the relaxation dispersion equations. Finally debug until the system test passes. This is the order that I develop the analyses in relax, and is the best way to do this. At all points you can copy and modify the relaxation curve-fitting code as the concepts are quite similar. So similar in fact that implementing this analysis will not be too hard. It might be nice if you had a protein system to run this on in the end so you can publish the fact that you have implemented this code in relax. Well, assuming you decide to write this code. Regards, Edward On Tue, Dec 23, 2008 at 5:40 PM, Sébastien Morin <sebastien.morin.1@xxxxxxxxx> wrote:
Hi, I have seen pass by the new pipe type 'relax_disp' a few weeks ago... Since relaxation dispersion is in the list of techniques planned to be supported in the future, I guess this is the first step toward implementation... I would like to contribute to the development of this type of analysis. What first steps could I do ? Should there be a new branch created to start this ? Should some unit and system tests be written ? Should first equations be introduced ? Let me know what are your plans for this, Ed, and I'll try to help you in any way you find useful. Regards, Séb :) _______________________________________________ relax (http://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