On Fri, 26 Nov 2021 at 12:14, Johan Wallerstein <[email protected]> wrote: > > Hi Edward, > > Thanks for all efforts put into developing the relax-software.
Hi Johan, You're welcome! And welcome to the relax mailing lists! > I'm using the model-free script ‘single_model.py', and get as output an > XML-file called ‘results’ ca 5 Mb. > > How do you suggest the user to best deal with that file? That file contains all data you would ever require. It is probably best to use relax to extract what you need - just load that file into a new instance of relax and use the appropriate relax users functions to output text lists or graphs of the data. > More specifically what confuses me is that I get many lists of ‘s2_sim’ (see > below), are we supposed to collect all of these lists and compute mean and > standard deviation? These are the values fitted for each of the Monte Carlo simulation data sets. The relax script you used should already have calculated the standard deviation for this and placed it into the *_err data structures. Note that the average value of fitted Monte Carlo simulations has no practical or statistical uses so we never calculate it. > Or do you suggest me to retrieve the s2-data from the log-file? > (using command 'relax —log log.txt single_model.py’) It's best to simply load the file back into relax and use user functions such as value.write(), grace.write(), pymol.macro_write(), molmol.macro_write(), etc to output the data in a way you can use it - text lists with values and errors, 2D graphs with error bars, or values represented via a 3D structure. > before when I've used the ‘dauvergne_protocol.py’ I got all output data in > the folder ‘final', and as text files. There should also be Grace graph *.agr files in there, as well as PyMOL macros. I hope this information helps. Regards, Edward _______________________________________________ nmr-relax-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/nmr-relax-users
