r5979 - /1.3/test_suite/system_tests/scripts/relax_fit.py -- April 24, 2008 - 16:54

Author: bugman
Date: Thu Apr 24 16:54:34 2008
New Revision: 5979

URL: http://svn.gna.org/viewcvs/relax?rev=5979&view=rev
Log:
Converted the relaxation curve fitting script to the new relax design.


Modified:
    1.3/test_suite/system_tests/scripts/relax_fit.py

Modified: 1.3/test_suite/system_tests/scripts/relax_fit.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/relax_fit.py?rev=5979&r1=5978&r2=5979&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/relax_fit.py (original)
+++ 1.3/test_suite/system_tests/scripts/relax_fit.py Thu Apr 24 16:54:34 2008
@@ -1,49 +1,48 @@
 # Script for relaxation curve fitting.
 
-# Create the run.
-name = 'rx'
-run.create(name, 'relax_fit')
+# Create the data pipe.
+run.create('rx', 'relax_fit')
 
 # Load the sequence.
-sequence.read(name, 'Ap4Aase.seq', dir='..')
+sequence.read('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)
+relax_fit.read(file='T2_ncyc1_ave.list', relax_time=0.0176)
+relax_fit.read(file='T2_ncyc1b_ave.list', relax_time=0.0176)
+relax_fit.read(file='T2_ncyc2_ave.list', relax_time=0.0352)
+relax_fit.read(file='T2_ncyc4_ave.list', relax_time=0.0704)
+relax_fit.read(file='T2_ncyc4b_ave.list', relax_time=0.0704)
+relax_fit.read(file='T2_ncyc6_ave.list', relax_time=0.1056)
+relax_fit.read(file='T2_ncyc9_ave.list', relax_time=0.1584)
+relax_fit.read(file='T2_ncyc9b_ave.list', relax_time=0.1584)
+relax_fit.read(file='T2_ncyc11_ave.list', relax_time=0.1936)
+relax_fit.read(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)
+relax_fit.mean_and_error()
 
 # Unselect unresolved residues.
-unselect.read(name, file='unresolved')
+unselect.read(file='unresolved')
 
 # Set the relaxation curve type.
-relax_fit.select_model(name, 'exp')
+relax_fit.select_model('exp')
 
 # Grid search.
-grid_search(name, inc=11)
+grid_search(inc=11)
 
 # Minimise.
-minimise('simplex', run=name, constraints=0)
+minimise('simplex', 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)
+monte_carlo.setup(number=10)
+monte_carlo.create_data()
+monte_carlo.initial_values()
+minimise('simplex', constraints=0)
+monte_carlo.error_analysis()
 
 # Save the relaxation rates.
-#value.write(name, param='rx', file='rx.out', force=1)
+#value.write(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.write(y_data_type='rx', file='rx.agr', force=1)
 #grace.view(file='rx.agr')