r8040 - /branches/spectral_errors/sample_scripts/noe.py -- November 27, 2008 - 14:15

Author: bugman
Date: Thu Nov 27 14:15:42 2008
New Revision: 8040

URL: http://svn.gna.org/viewcvs/relax?rev=8040&view=rev
Log:
Manually ported r8039 from the system test to the sample script.

The command used was:
svn merge -r8038:8039 test_suite/system_tests/scripts/noe.py 
sample_scripts/noe.py

.....
r8039 | bugman | 2008-11-27 14:12:59 +0100 (Thu, 27 Nov 2008) | 6 lines
Changed paths:
   M /branches/spectral_errors/test_suite/system_tests/scripts/noe.py

Modified the NOE system test to call the noe.spectrum_type() user function.

The spectrum_ids have also been changed to avoid user confusion (when these 
changes are ported to
the sample script).
.....


Modified:
    branches/spectral_errors/sample_scripts/noe.py

Modified: branches/spectral_errors/sample_scripts/noe.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/spectral_errors/sample_scripts/noe.py?rev=8040&r1=8039&r2=8040&view=diff
==============================================================================
--- branches/spectral_errors/sample_scripts/noe.py (original)
+++ branches/spectral_errors/sample_scripts/noe.py Thu Nov 27 14:15:42 2008
@@ -32,16 +32,20 @@
 structure.load_spins(spin_id='@N')
 
 # Load the reference spectrum and saturated spectrum peak intensities.
-spectrum.read_intensities(file='ref.list', spectrum_id='ref')
-spectrum.read_intensities(file='sat.list', spectrum_id='sat')
+spectrum.read_intensities(file='ref.list', spectrum_id='ref_ave')
+spectrum.read_intensities(file='sat.list', 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')
-spectrum.baseplane_rmsd(error=3000, spectrum_id='sat')
+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', spin_id=":114")
-spectrum.baseplane_rmsd(error=8500, spectrum_id='sat', spin_id=":114")
+spectrum.baseplane_rmsd(error=122000, spectrum_id='ref_ave', spin_id=":114")
+spectrum.baseplane_rmsd(error=8500, spectrum_id='sat_ave', spin_id=":114")
 
 # Peak intensity error analysis.
 spectrum.error_analysis()
@@ -56,8 +60,8 @@
 value.write(param='noe', file='noe.out', force=True)
 
 # Create grace files.
-grace.write(y_data_type='ref', file='ref.agr', force=True)
-grace.write(y_data_type='sat', file='sat.agr', force=True)
+grace.write(y_data_type='ref_ave', file='ref.agr', force=True)
+grace.write(y_data_type='sat_ave', file='sat.agr', force=True)
 grace.write(y_data_type='noe', file='noe.agr', force=True)
 
 # View the grace files.