Author: bugman Date: Thu Apr 24 16:51:43 2008 New Revision: 5977 URL: http://svn.gna.org/viewcvs/relax?rev=5977&view=rev Log: Shifted the relaxation curve fitting data into the 'test_suite/shared_data/' directory. Added: 1.3/test_suite/shared_data/curve_fitting/ - copied from r5973, 1.3/test_suite/system_tests/data/curve_fitting/ Removed: 1.3/test_suite/shared_data/curve_fitting/relax_fit.py 1.3/test_suite/system_tests/data/curve_fitting/ Removed: 1.3/test_suite/shared_data/curve_fitting/relax_fit.py URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/data/curve_fitting/relax_fit.py?rev=5973&view=auto ============================================================================== --- 1.3/test_suite/shared_data/curve_fitting/relax_fit.py (original) +++ 1.3/test_suite/shared_data/curve_fitting/relax_fit.py (removed) @@ -1,52 +1,0 @@ -# Script for relaxation curve fitting. - -# Create the run. -name = 'rx' -run.create(name, 'relax_fit') - -# Load the sequence. -sequence.read(name, 'Ap4Aase.seq', dir='..') - -# Load the peak intensities. -relax_fit.read(name, file='T2_ncyc1_ave.list', relax_time=0.0176) -relax_fit.read(name, file='T2_ncyc1b_ave.list', relax_time=0.0176) -relax_fit.read(name, file='T2_ncyc2_ave.list', relax_time=0.0352) -relax_fit.read(name, file='T2_ncyc4_ave.list', relax_time=0.0704) -relax_fit.read(name, file='T2_ncyc4b_ave.list', relax_time=0.0704) -relax_fit.read(name, file='T2_ncyc6_ave.list', relax_time=0.1056) -relax_fit.read(name, file='T2_ncyc9_ave.list', relax_time=0.1584) -relax_fit.read(name, file='T2_ncyc9b_ave.list', relax_time=0.1584) -relax_fit.read(name, file='T2_ncyc11_ave.list', relax_time=0.1936) -relax_fit.read(name, file='T2_ncyc11b_ave.list', relax_time=0.1936) - -# Calculate the peak intensity averages and the standard deviation of all spectra. -relax_fit.mean_and_error(name) - -# Unselect unresolved residues. -unselect.read(name, file='unresolved') - -# Set the relaxation curve type. -relax_fit.select_model(name, 'exp') - -# Grid search. -grid_search(name, inc=11) - -# Minimise. -minimise('simplex', run=name, constraints=0) - -# Monte Carlo simulations. -monte_carlo.setup(name, number=10) -monte_carlo.create_data(name) -monte_carlo.initial_values(name) -minimise('simplex', run=name, constraints=0) -monte_carlo.error_analysis(name) - -# Save the relaxation rates. -#value.write(name, param='rx', file='rx.out', force=1) - -# Grace plots of the relaxation rate. -#grace.write(name, y_data_type='rx', file='rx.agr', force=1) -#grace.view(file='rx.agr') - -# Save the program state. -state.save(file=name + '.save', force=1)