Hi, The directory m4 corresponds to the results of your analysis using model 4 from the modelfree models.
As is, the grace.py script reads the results of previous analysis for the model 4 of model free models located at the directory /m4. Try going into relax and type help (grace.write) to understand what each parameter means. Anyway it seems to me that you should change the 'S2' (capital letter) to 's2'. Also, bear in mind that the script that you are using perfoms the analysis considering only model 4 of the modelfree models. Cheers Tiago _____ From: Ed Olejniczak [mailto:[email protected]] Sent: domingo, 13 de Dezembro de 2009 20:20 To: Tiago Pais Subject: Re: Now Member of list: Fwd: Displaying output from Model free analysis Could you be more explicit. I am in the directory that I ran my model free analysis. it created a directory m4, in that directory ins the xml file results. I now want to look at the results generated. I type: relax grace.py It leads to a set of errors. First, the script doesn't work as written. What is m4? No clue from script. The directory created when you run the calculation? I guess I have to start guessing. name = 'm4' pipe.create(name, 'mf') # Load the data. results.read(name) Ok so I assume they want the file "results" in m4. # Script for creating a grace plot of 'S2' vs 'te'. # Create the run. name = 'm4' pipe.create(name, 'mf') # Load the data. results.read('results') # Grace plot. grace.write(name, x_data_type='S2', y_data_type='te', plot_data='sim', file='s2_te.agr', force=True) # View the plot. grace.view(file='s2_te.agr') ---------------------------------------------------------------------------- ------------------------ relax> pipe.create(pipe_name='m4', pipe_type='mf') relax> results.read(file='results', dir=None) Opening the file 'results' for reading. Traceback (most recent call last): File "/programs/l/relax/1.3.3/relax", line 422, in <module> Relax() File "/programs/l/relax/1.3.3/relax", line 131, in __init__ self.interpreter.run(self.script_file) File "/home/sbgrid/programs/i386-linux/relax/1.3.3/prompt/interpreter.py", line 270, in run return run_script(intro=self.__intro_string, local=self.local, script_file=script_file, quit=self.__quit_flag, show_script=self.__show_script, raise_relax_error=self.__raise_relax_error) File "/home/sbgrid/programs/i386-linux/relax/1.3.3/prompt/interpreter.py", line 531, in run_script return console.interact(intro, local, script_file, quit, show_script=show_script, raise_relax_error=raise_relax_error) File "/home/sbgrid/programs/i386-linux/relax/1.3.3/prompt/interpreter.py", line 427, in interact_script execfile(script_file, local) File "../grace_eto.py", line 11, in <module> grace.write(name, x_data_type='S2', y_data_type='te', plot_data='sim', file='s2_te.agr', force=True) TypeError: write() got multiple values for keyword argument 'x_data_type' Leads to another set of errors. The documentation is voluminous but still doesn't seem to contain what you need. Thanks, ETO Ed Olejniczak [email protected] On Dec 13, 2009, at 1:34 PM, Tiago Pais wrote: Hi Ed, The xml file is a storage file. To visualize the results of the analysis you can use for example the [value.write( )] function. Look for details in the help manual. I find it very usefull sometimes to plot the results in grace format (see sample script grace.py) I am also a beginner in this, so I can tell you that some trial and error is necessary to be able to get some results. Cheers TiagoP _____ From: [email protected] [mailto:[email protected]] On Behalf Of Ed Olejniczak Sent: domingo, 13 de Dezembro de 2009 18:55 To: [email protected] Subject: Now Member of list: Fwd: Displaying output from Model free analysis I am using relax/1.3.3 (1) I ran through the protocol and generated in the aic directory a xml file. How do I view it?
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