r6673 - /1.3/sample_scripts/consistency_tests.py -- July 04, 2008 - 16:37

Author: semor
Date: Fri Jul  4 16:37:40 2008
New Revision: 6673

URL: http://svn.gna.org/viewcvs/relax?rev=6673&view=rev
Log:
Some changes towards the new design.

The script doesn't work yet and will be introduced into the test suite for 
further debugging.


Modified:
    1.3/sample_scripts/consistency_tests.py

Modified: 1.3/sample_scripts/consistency_tests.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/consistency_tests.py?rev=6673&r1=6672&r2=6673&view=diff
==============================================================================
--- 1.3/sample_scripts/consistency_tests.py (original)
+++ 1.3/sample_scripts/consistency_tests.py Fri Jul  4 16:37:40 2008
@@ -4,43 +4,44 @@
 name = 'consistency'
 pipe.create(name, 'ct')
 
-# Nuclei type
-nuclei('N')
-
 # Load the sequence.
-sequence.read(name, 'noe.600.out')
+sequence.read('noe.600.out')
 
 # Load the relaxation data.
-relax_data.read(name, 'R1', '600', 600.0 * 1e6, 'r1.600.out')
-relax_data.read(name, 'R2', '600', 600.0 * 1e6, 'r2.600.out')
-relax_data.read(name, 'NOE', '600', 600.0 * 1e6, 'noe.600.out')
+relax_data.read('R1', '600', 600.0 * 1e6, 'r1.600.out')
+relax_data.read('R2', '600', 600.0 * 1e6, 'r2.600.out')
+relax_data.read('NOE', '600', 600.0 * 1e6, 'noe.600.out')
+
+# Set the nuclei types
+value.set('15N', 'heteronucleus')
+value.set('1H', 'proton')
 
 # Set the bond length and CSA values.
-value.set(name, 1.02 * 1e-10, 'bond_length')
-value.set(name, -172 * 1e-6, 'csa')
+value.set(1.02 * 1e-10, 'bond_length')
+value.set(-172 * 1e-6, 'csa')
 
 # Set the angle between the 15N-1H vector and the principal axis of the 15N 
chemical shift tensor
-value.set(name, 15.7, 'orientation')
+value.set(15.7, 'orientation')
 
 # Set the approximate correlation time.
-value.set(name, 13 * 1e-9, 'tc')
+value.set(13 * 1e-9, 'tc')
 
 # Set the frequency.
-consistency_tests.set_frq(name, frq=600.0 * 1e6)
+consistency_tests.set_frq(frq=600.0 * 1e6)
 
 # Consistency tests.
-calc(name)
+calc()
 
 # Monte Carlo simulations.
-monte_carlo.setup(name, number=500)
-monte_carlo.create_data(name)
-calc(name)
-monte_carlo.error_analysis(name)
+monte_carlo.setup(number=500)
+monte_carlo.create_data()
+calc()
+monte_carlo.error_analysis()
 
 # Create grace files.
-grace.write(name, y_data_type='j0', file='j0.agr', force=1)
-grace.write(name, y_data_type='f_eta', file='f_eta.agr', force=1)
-grace.write(name, y_data_type='f_r2', file='f_r2.agr', force=1)
+grace.write(y_data_type='j0', file='j0.agr', force=True)
+grace.write(y_data_type='f_eta', file='f_eta.agr', force=True)
+grace.write(y_data_type='f_r2', file='f_r2.agr', force=True)
 
 # View the grace files.
 grace.view(file='j0.agr')
@@ -48,5 +49,5 @@
 grace.view(file='f_r2.agr')
 
 # Finish.
-results.write(run=name, file='results', force=1)
-state.save('save', force=1)
+results.write(file='results', force=True)
+state.save('save', force=True)