r22082 - in /trunk/test_suite/system_tests: noe.py scripts/noe.py scripts/noe/ scripts/noe/noe.py -- January 31, 2014 - 09:52

Author: bugman
Date: Fri Jan 31 09:52:52 2014
New Revision: 22082

URL: http://svn.gna.org/viewcvs/relax?rev=22082&view=rev
Log:
Shifted the NOE system test script into the new 'noe' directory.


Added:
    trunk/test_suite/system_tests/scripts/noe/
    trunk/test_suite/system_tests/scripts/noe/noe.py
      - copied unchanged from r22075, 
trunk/test_suite/system_tests/scripts/noe.py
Removed:
    trunk/test_suite/system_tests/scripts/noe.py
Modified:
    trunk/test_suite/system_tests/noe.py

Modified: trunk/test_suite/system_tests/noe.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/noe.py?rev=22082&r1=22081&r2=22082&view=diff
==============================================================================
--- trunk/test_suite/system_tests/noe.py (original)
+++ trunk/test_suite/system_tests/noe.py Fri Jan 31 09:52:52 2014
@@ -47,7 +47,7 @@
         """Test the NOE analysis."""
 
         # Execute the script.
-        self.script_exec(status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'noe.py')
+        self.script_exec(status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'noe'+sep+'noe.py')
 
         # The real data.
         sat = [5050.0, 51643.0, 53663.0, -65111.0, -181131.0, -105322.0]

Removed: trunk/test_suite/system_tests/scripts/noe.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/noe.py?rev=22081&view=auto
==============================================================================
--- trunk/test_suite/system_tests/scripts/noe.py (original)
+++ trunk/test_suite/system_tests/scripts/noe.py (removed)
@@ -1,58 +1,0 @@
-# Script for calculating NOEs.
-from os import sep
-
-# relax module imports.
-from data_store import Relax_data_store; ds = Relax_data_store()
-from status import Status; status = Status()
-
-
-# Create the NOE data pipe.
-pipe.create('NOE', 'noe')
-
-# Load the sequence.
-sequence.read(file='Ap4Aase.seq', dir=status.install_path + 
sep+'test_suite'+sep+'shared_data', res_num_col=1, res_name_col=2)
-
-# Name the spins so they can be matched to the assignments.
-spin.name(name='N')
-
-# Add the Trp 40 indole spin.
-spin.create(res_num=40, spin_name='NE1')
-
-# Load the reference spectrum and saturated spectrum peak intensities.
-spectrum.read_intensities(file='ref_ave.list', dir=status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'peak_lists', spectrum_id='ref_ave')
-spectrum.read_intensities(file='sat_ave.list', dir=status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'peak_lists', spectrum_id='sat_ave')
-
-# Set the spectrum types.
-noe.spectrum_type('ref', 'ref_ave')
-noe.spectrum_type('sat', 'sat_ave')
-
-# Set the errors.
-spectrum.baseplane_rmsd(error=3600, spectrum_id='ref_ave')
-spectrum.baseplane_rmsd(error=3000, spectrum_id='sat_ave')
-
-# Individual residue errors.
-spectrum.baseplane_rmsd(error=122000, spectrum_id='ref_ave', spin_id=":5")
-spectrum.baseplane_rmsd(error=8500, spectrum_id='sat_ave', spin_id=":5")
-
-# Peak intensity error analysis.
-spectrum.error_analysis()
-
-# Deselect unresolved residues.
-deselect.read(file='unresolved', dir=status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'curve_fitting', res_num_col=1)
-
-# Calculate the NOEs.
-calc()
-
-# Save the NOEs.
-value.write(param='noe', file='devnull', 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=ds.tmpfile, dir=None, force=True)
-
-# Write the results.
-results.write(file='devnull', dir=None, force=True)
-
-# Save the program state.
-state.save('devnull', force=True)