r22085 - in /branches/double_rotor: ./ test_suite/system_tests/ test_suite/system_tests/scripts/ test_suite/system_tests/scr... -- January 31, 2014 - 10:37

Author: bugman
Date: Fri Jan 31 10:37:17 2014
New Revision: 22085

URL: http://svn.gna.org/viewcvs/relax?rev=22085&view=rev
Log:
Merged revisions 22082 via svnmerge from 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk

........
  r22082 | bugman | 2014-01-31 09:52:52 +0100 (Fri, 31 Jan 2014) | 3 lines
  
  Shifted the NOE system test script into the new 'noe' directory.
........

Added:
    branches/double_rotor/test_suite/system_tests/scripts/noe/
      - copied from r22082, trunk/test_suite/system_tests/scripts/noe/
Removed:
    branches/double_rotor/test_suite/system_tests/scripts/noe.py
Modified:
    branches/double_rotor/   (props changed)
    branches/double_rotor/test_suite/system_tests/noe.py

Propchange: branches/double_rotor/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Fri Jan 31 10:37:17 2014
@@ -1,1 +1,1 @@
-/trunk:1-22080
+/trunk:1-22080,22082

Modified: branches/double_rotor/test_suite/system_tests/noe.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/test_suite/system_tests/noe.py?rev=22085&r1=22084&r2=22085&view=diff
==============================================================================
--- branches/double_rotor/test_suite/system_tests/noe.py (original)
+++ branches/double_rotor/test_suite/system_tests/noe.py Fri Jan 31 10:37:17 
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: branches/double_rotor/test_suite/system_tests/scripts/noe.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/test_suite/system_tests/scripts/noe.py?rev=22084&view=auto
==============================================================================
--- branches/double_rotor/test_suite/system_tests/scripts/noe.py (original)
+++ branches/double_rotor/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)