r4211 - /branches/consistency_tests_1.3/sample_scripts/consistency_tests.py -- December 18, 2007 - 21:30

Author: semor
Date: Tue Dec 18 21:30:16 2007
New Revision: 4211

URL: http://svn.gna.org/viewcvs/relax?rev=4211&view=rev
Log:
Updated the sample script for consistency testing.

This file was first created as a copy of the jw_mapping sample script 
(r3323). It is now identical 
to the consistency_tests sample script in the main 1.2 line.


Modified:
    branches/consistency_tests_1.3/sample_scripts/consistency_tests.py

Modified: branches/consistency_tests_1.3/sample_scripts/consistency_tests.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/consistency_tests_1.3/sample_scripts/consistency_tests.py?rev=4211&r1=4210&r2=4211&view=diff
==============================================================================
--- branches/consistency_tests_1.3/sample_scripts/consistency_tests.py 
(original)
+++ branches/consistency_tests_1.3/sample_scripts/consistency_tests.py Tue 
Dec 18 21:30:16 2007
@@ -1,14 +1,14 @@
-# Script for reduced spectral density mapping.
+# Script for consistency testing.
 
 # Create the run.
-name = 'jw'
-run.create(name, 'jw')
+name = 'consistency'
+run.create(name, 'ct')
 
 # Nuclei type
 nuclei('N')
 
 # Load the sequence.
-sequence.read(name, 'noe.500.out')
+sequence.read(name, 'noe.600.out')
 
 # Load the relaxation data.
 relax_data.read(name, 'R1', '600', 600.0 * 1e6, 'r1.600.out')
@@ -19,18 +19,34 @@
 value.set(name, 1.02 * 1e-10, 'bond_length')
 value.set(name, -172 * 1e-6, 'csa')
 
-# Select the frequency.
-jw_mapping.set_frq(name, frq=600.0 * 1e6)
+# Set the angle between the 15N-1H vector and the principal axis of the 15N 
chemical shift tensor
+value.set(name, 15.7, 'orientation')
 
-# Reduced spectral density mapping.
+# Set the approximate correlation time.
+value.set(name, 13 * 1e-9, 'tc')
+
+# Set the frequency.
+consistency_tests.set_frq(name, frq=600.0 * 1e6)
+
+# Consistency tests.
 calc(name)
 
 # Monte Carlo simulations.
-monte_carlo.setup(name, number=5000)
+monte_carlo.setup(name, number=500)
 monte_carlo.create_data(name)
 calc(name)
 monte_carlo.error_analysis(name)
 
+# 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)
+
+# View the grace files.
+grace.view(file='j0.agr')
+grace.view(file='f_eta.agr')
+grace.view(file='f_r2.agr')
+
 # Finish.
 results.write(run=name, file='results', force=1)
 state.save('save', force=1)