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, <[email protected]> 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) > > This is the relax-commits mailing list > [email protected] > > 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-commits > _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] 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
