r8021 - /branches/j_couplings/test_suite/system_tests/scripts/j_coupling_analysis.py -- November 21, 2008 - 20:30

Author: bugman
Date: Fri Nov 21 20:30:47 2008
New Revision: 8021

URL: http://svn.gna.org/viewcvs/relax?rev=8021&view=rev
Log:
Added a system test script for the dynamically averaged J-coupling analysis.

This corresponds to the J-test2.py file attached to task #6328 
(https://gna.org/task/?6328).

The script is designed for implementing the new code, it contains a few as of 
yet non-existent user
functions.


Added:
    
branches/j_couplings/test_suite/system_tests/scripts/j_coupling_analysis.py

Added: 
branches/j_couplings/test_suite/system_tests/scripts/j_coupling_analysis.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/j_couplings/test_suite/system_tests/scripts/j_coupling_analysis.py?rev=8021&view=auto
==============================================================================
--- 
branches/j_couplings/test_suite/system_tests/scripts/j_coupling_analysis.py 
(added)
+++ 
branches/j_couplings/test_suite/system_tests/scripts/j_coupling_analysis.py 
Fri Nov 21 20:30:47 2008
@@ -1,0 +1,22 @@
+# Test of J-coupling analysis -- Han Sun.
+
+# Create the J-coupling data pipe.
+pipe.create('J-coupling', 'N-state')
+
+# Load the structure.
+structure.read_pdb('RR-4402_corr.pdb')
+
+# Load the protons.
+structure.load_spins('@*H*')
+
+# Set up the Karplus equation.
+j_couplings.karplus_params(A=7.76, B=-1.10, C=1.40)
+
+# Load the J-Couplings.
+j_couplings.read('J-test.tbl')
+
+# Calculation the violation of J-couplings.
+calc()
+
+# Write the results.
+results.write()