Re: r8229 - /branches/relax_disp/test_suite/system_tests/scripts/relax_disp.py -- January 06, 2009 - 22:06

Oups...

You're right... My mistake... I'll try to do that in the future...

svn cp !

Thanks for spotting that...


Séb

P.S. I made this same error for 'relax_disp.py' in
'test-suite/system_tests', 'prompt' and 'specific_fns'... Do you want me
to revert all the changes and add the files properly using 'svn cp' ?


Edward d'Auvergne wrote:
> Seb,
>
> In the future, to preserve the historic links between the code, it
> would be worth using the 'svn cp' command to copy the file rather than
> copying and adding.  It is probably too late to revert this one
> though.
>
> Cheers,
>
> Edward
>
>
> On Tue, Jan 6, 2009 at 8:07 PM,  <sebastien.morin.1@xxxxxxxxx> wrote:
>   
> > Author: semor
> > Date: Tue Jan  6 20:07:10 2009
> > New Revision: 8229
> >
> > URL: http://svn.gna.org/viewcvs/relax?rev=8229&view=rev
> > Log:
> > Added a directory and a script for relaxation dispersion curve fitting 
> > system tests.
> >
> > The next step will be to find published data to use in the tests. We will 
> > need data for the three
> > cases of slow-, intermediate-, and fast-exchange...
> >
> >
> > Added:
> >    branches/relax_disp/test_suite/system_tests/scripts/relax_disp.py
> >
> > Added: branches/relax_disp/test_suite/system_tests/scripts/relax_disp.py
> > URL: 
> > http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/scripts/relax_disp.py?rev=8229&view=auto
> > ==============================================================================
> > --- branches/relax_disp/test_suite/system_tests/scripts/relax_disp.py 
> > (added)
> > +++ branches/relax_disp/test_suite/system_tests/scripts/relax_disp.py Tue 
> > Jan  6 20:07:10 2009
> > @@ -1,0 +1,96 @@
> > +# Script for relaxation curve fitting.
> > +
> > +import sys
> > +
> > +
> > +# Create the data pipe.
> > +pipe.create('rx', 'relax_disp')
> > +
> > +# The path to the data files.
> > +data_path = sys.path[-1] + '/test_suite/shared_data/relax_disp'
> > +
> > +## Load the sequence.
> > +#sequence.read('Ap4Aase.seq', dir=sys.path[-1] + 
> > '/test_suite/shared_data')
> > +#
> > +## Name the spins so they can be matched to the assignments.
> > +#spin.name(name='N')
> > +#
> > +## Spectrum names.
> > +#names = [
> > +#    'T2_ncyc1_ave',
> > +#    'T2_ncyc1b_ave',
> > +#    'T2_ncyc2_ave',
> > +#    'T2_ncyc4_ave',
> > +#    'T2_ncyc4b_ave',
> > +#    'T2_ncyc6_ave',
> > +#    'T2_ncyc9_ave',
> > +#    'T2_ncyc9b_ave',
> > +#    'T2_ncyc11_ave',
> > +#    'T2_ncyc11b_ave'
> > +#]
> > +#
> > +## Relaxation times (in seconds).
> > +#times = [
> > +#    0.0176,
> > +#    0.0176,
> > +#    0.0352,
> > +#    0.0704,
> > +#    0.0704,
> > +#    0.1056,
> > +#    0.1584,
> > +#    0.1584,
> > +#    0.1936,
> > +#    0.1936
> > +#]
> > +#
> > +## Loop over the spectra.
> > +#for i in xrange(len(names)):
> > +#    # Load the peak intensities.
> > +#    spectrum.read_intensities(file=names[i]+'.list', dir=data_path, 
> > spectrum_id=names[i], int_method='height')
> > +#
> > +#    # Set the relaxation times.
> > +#    relax_fit.relax_time(time=times[i], spectrum_id=names[i])
> > +#
> > +## Specify the duplicated spectra.
> > +#spectrum.replicated(spectrum_ids=['T2_ncyc1_ave', 'T2_ncyc1b_ave'])
> > +#spectrum.replicated(spectrum_ids=['T2_ncyc4_ave', 'T2_ncyc4b_ave'])
> > +#spectrum.replicated(spectrum_ids=['T2_ncyc9_ave', 'T2_ncyc9b_ave'])
> > +#spectrum.replicated(spectrum_ids=['T2_ncyc11_ave', 'T2_ncyc11b_ave'])
> > +#
> > +## Peak intensity error analysis.
> > +#spectrum.error_analysis()
> > +#
> > +## Deselect unresolved spins.
> > +#deselect.read(file='unresolved', dir=data_path)
> > +#
> > +## Set the relaxation curve type.
> > +#relax_fit.select_model('exp')
> > +#
> > +## Grid search.
> > +#grid_search(inc=11)
> > +#
> > +## Minimise.
> > +#minimise('simplex', constraints=False)
> > +#
> > +## Monte Carlo simulations.
> > +#monte_carlo.setup(number=10)
> > +#monte_carlo.create_data()
> > +#monte_carlo.initial_values()
> > +#minimise('simplex', constraints=False)
> > +#monte_carlo.error_analysis()
> > +#
> > +## Save the relaxation rates.
> > +#value.write(param='rx', file='devnull', force=True)
> > +#
> > +## Save the results.
> > +#results.write(file='devnull', force=True)
> > +#
> > +## Create Grace plots of the data.
> > +#grace.write(y_data_type='chi2', file='devnull', force=True)    # 
> > Minimised chi-squared value.
> > +#grace.write(y_data_type='i0', file='devnull', force=True)    # Initial 
> > peak intensity.
> > +#grace.write(y_data_type='rx', file='devnull', force=True)    # 
> > Relaxation rate.
> > +#grace.write(x_data_type='relax_times', y_data_type='int', 
> > file='devnull', force=True)    # Average peak intensities.
> > +#grace.write(x_data_type='relax_times', y_data_type='int', norm=True, 
> > file='devnull', force=True)    # Average peak intensities (normalised).
> > +#
> > +## Save the program state.
> > +#state.save('devnull', force=True)
> >
> >
> > _______________________________________________
> > relax (http://nmr-relax.com)
> >
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> >
> >     
>
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