r6677 - /1.3/test_suite/system_tests/scripts/consistency_tests.py -- July 04, 2008 - 17:18

Author: semor
Date: Fri Jul  4 17:18:39 2008
New Revision: 6677

URL: http://svn.gna.org/viewcvs/relax?rev=6677&view=rev
Log:
Added a script for consistency_tests system testing.

This one is, basically, a copy of the sample script. Changes are thus needed 
for it to work as a
system test script.


Added:
    1.3/test_suite/system_tests/scripts/consistency_tests.py

Added: 1.3/test_suite/system_tests/scripts/consistency_tests.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/consistency_tests.py?rev=6677&view=auto
==============================================================================
--- 1.3/test_suite/system_tests/scripts/consistency_tests.py (added)
+++ 1.3/test_suite/system_tests/scripts/consistency_tests.py Fri Jul  4 
17:18:39 2008
@@ -1,0 +1,53 @@
+# Script for consistency testing.
+
+# Create the run.
+name = 'consistency'
+pipe.create(name, 'ct')
+
+# Load the sequence.
+sequence.read('noe.600.out')
+
+# Load the relaxation data.
+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(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(15.7, 'orientation')
+
+# Set the approximate correlation time.
+value.set(13 * 1e-9, 'tc')
+
+# Set the frequency.
+consistency_tests.set_frq(frq=600.0 * 1e6)
+
+# Consistency tests.
+calc()
+
+# Monte Carlo simulations.
+monte_carlo.setup(number=500)
+monte_carlo.create_data()
+calc()
+monte_carlo.error_analysis()
+
+# Create grace files.
+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')
+grace.view(file='f_eta.agr')
+grace.view(file='f_r2.agr')
+
+# Finish.
+results.write(file='results', force=True)
+state.save('save', force=True)