r7551 - /1.3/test_suite/system_tests/scripts/noe.py -- October 07, 2008 - 21:25

Author: bugman
Date: Tue Oct  7 21:25:09 2008
New Revision: 7551

URL: http://svn.gna.org/viewcvs/relax?rev=7551&view=rev
Log:
Added a user script for adding a new system test of an NOE analysis.


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

Added: 1.3/test_suite/system_tests/scripts/noe.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/noe.py?rev=7551&view=auto
==============================================================================
--- 1.3/test_suite/system_tests/scripts/noe.py (added)
+++ 1.3/test_suite/system_tests/scripts/noe.py Tue Oct  7 21:25:09 2008
@@ -1,0 +1,39 @@
+# Script for calculating NOEs.
+
+# Create the NOE data pipe.
+pipe.create('NOE', 'noe')
+
+# Load the sequence.
+sequence.read(file='Ap4Aase.seq', dir=sys.path[-1] + 
'/test_suite/shared_data')
+
+# Load the reference spectrum and saturated spectrum peak intensities.
+noe.read(file='ref.list', spectrum_type='ref')
+noe.read(file='sat.list', spectrum_type='sat')
+
+# Set the errors.
+noe.error(error=3600, spectrum_type='ref')
+noe.error(error=3000, spectrum_type='sat')
+
+# Individual residue errors.
+noe.error(error=122000, spectrum_type='ref', res_num=114)
+noe.error(error=8500, spectrum_type='sat', res_num=114)
+
+# Deselect unresolved residues.
+deselect.read(file='unresolved', dir=sys.path[-1] + 
'/test_suite/shared_data/curve_fitting')
+
+# Calculate the NOEs.
+calc()
+
+# Save the NOEs.
+value.write(param='noe', file='noe.out', force=True)
+
+# Create grace files.
+grace.write(y_data_type='ref', file='devnull', force=True)
+grace.write(y_data_type='sat', file='devnull', force=True)
+grace.write(y_data_type='noe', file='devnull', force=True)
+
+# Write the results.
+results.write(file='devnull', dir=None, force=True)
+
+# Save the program state.
+state.save('devnull', force=True)