r19176 - in /branches/relax_disp/test_suite/system_tests: relax_disp.py scripts/relax_disp.py scripts/relax_disp_cpmg_fast.py -- March 27, 2013 - 12:57

Author: bugman
Date: Wed Mar 27 12:57:14 2013
New Revision: 19176

URL: http://svn.gna.org/viewcvs/relax?rev=19176&view=rev
Log:
Ported r8325 from the old relax_disp branch into the new branch.

The command used was:
svn merge -r8324:8325 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/relax_disp@r18123 .

.....
  r8325 | semor | 2009-01-07 22:23:22 +0100 (Wed, 07 Jan 2009) | 3 lines
  Changed paths:
     M /branches/relax_disp/test_suite/system_tests/relax_disp.py
     D /branches/relax_disp/test_suite/system_tests/scripts/relax_disp.py
     A 
/branches/relax_disp/test_suite/system_tests/scripts/relax_disp_cpmg_fast.py 
(from /branches/relax_disp/test_suite/system_tests/scripts/relax_disp.py:8324)
  
  Added a test for CPMG data in slow-exchange and changed the name of the 
test for fast-exchange.
.....


Added:
    
branches/relax_disp/test_suite/system_tests/scripts/relax_disp_cpmg_fast.py
      - copied unchanged from r8325, 
branches/relax_disp/test_suite/system_tests/scripts/relax_disp_cpmg_fast.py
Removed:
    branches/relax_disp/test_suite/system_tests/scripts/relax_disp.py
Modified:
    branches/relax_disp/test_suite/system_tests/relax_disp.py

Modified: branches/relax_disp/test_suite/system_tests/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/relax_disp.py?rev=19176&r1=19175&r2=19176&view=diff
==============================================================================
--- branches/relax_disp/test_suite/system_tests/relax_disp.py (original)
+++ branches/relax_disp/test_suite/system_tests/relax_disp.py Wed Mar 27 
12:57:14 2013
@@ -64,4 +64,12 @@
         fast-exchange limit."""
 
         # Execute the script.
-        self.relax.interpreter.run(script_file=sys.path[-1] + 
'/test_suite/system_tests/scripts/relax_disp.py')
+        self.relax.interpreter.run(script_file=sys.path[-1] + 
'/test_suite/system_tests/scripts/relax_disp_cpmg_fast.py')
+
+
+    def test_curve_fitting_cpmg_slow(self):
+        """Test the relaxation dispersion curve fitting C modules for CPMG 
data in the
+        slow-exchange limit."""
+
+        # Execute the script.
+        self.relax.interpreter.run(script_file=sys.path[-1] + 
'/test_suite/system_tests/scripts/relax_disp_cpmg_slow.py')

Removed: branches/relax_disp/test_suite/system_tests/scripts/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/scripts/relax_disp.py?rev=19175&view=auto
==============================================================================
--- branches/relax_disp/test_suite/system_tests/scripts/relax_disp.py 
(original)
+++ branches/relax_disp/test_suite/system_tests/scripts/relax_disp.py 
(removed)
@@ -1,81 +1,0 @@
-# Script for CPMG relaxation dispersion curve fitting in the fast-exchange 
limit.
-
-import sys
-
-
-# Create the data pipe.
-pipe.create('rex', 'relax_disp')
-
-# The path to the data files.
-data_path = sys.path[-1] + '/test_suite/shared_data/disp_curve_fitting'
-
-# Load the sequence.
-sequence.read('Ap4Aase.seq', dir=sys.path[-1] + '/test_suite/shared_data')
-
-# Name the spins so they can be matched to the assignments.
-spin.name(name='N')
-
-## Spectrum names.
-#names = [
-#    'T2_ncyc1_ave',
-#    'T2_ncyc11b_ave'
-#]
-#
-## Relaxation dispersion CPMG frequencies (in Hz).
-#frq = [
-#    0.0176,
-#    0.1936
-#]
-
-# Set the relaxation dispersion experiment type.
-relax_disp.exp_type('cpmg')
-
-# Set the relaxation dispersion curve type.
-relax_disp.select_model('fast')
-
-# Loop over the spectra.
-for i in xrange(len(names)):
-    # Load the peak intensities.
-    spectrum.read_intensities(file=names[i]+'.list', dir=data_path, 
spectrum_id=names[i], int_method='height')
-
-    # Set the relaxation dispersion CPMG frequencies.
-    relax_disp.relax_time(frq=frq[i], spectrum_id=names[i])
-
-# Specify the duplicated spectra.
-#spectrum.replicated(spectrum_ids=['T2_ncyc1_ave', 'T2_ncyc1b_ave'])
-
-# Peak intensity error analysis.
-spectrum.error_analysis()
-
-# Deselect unresolved spins.
-deselect.read(file='unresolved', dir=data_path)
-
-# Grid search.
-grid_search(inc=11)
-
-# Minimise.
-minimise('simplex', constraints=False)
-
-# Monte Carlo simulations.
-monte_carlo.setup(number=10)
-monte_carlo.create_data()
-monte_carlo.initial_values()
-minimise('simplex', constraints=False)
-monte_carlo.error_analysis()
-
-# Save the relaxation dispersion parameters.
-value.write(param='rex', file='devnull', force=True)
-
-# Save the results.
-results.write(file='devnull', force=True)
-
-# Create Grace plots of the data.
-grace.write(y_data_type='chi2', file='devnull', force=True)    # Minimised 
chi-squared value.
-grace.write(y_data_type='R2', file='devnull', force=True)    # R2 parameter 
without Rex contribution.
-grace.write(y_data_type='Rex', file='devnull', force=True)    # Chemical 
exchange contribution to observed R2.
-grace.write(y_data_type='kex', file='devnull', force=True)    # Exchange 
rate.
-grace.write(x_data_type='frq', y_data_type='int', file='devnull', 
force=True)    # Average peak intensities.
-grace.write(x_data_type='frq', y_data_type='int', norm=True, file='devnull', 
force=True)    # Average peak intensities (normalised).
-
-# Save the program state.
-state.save('devnull', force=True)