r26163 - /trunk/test_suite/system_tests/relax_disp.py -- October 06, 2014 - 05:50

Author: tlinnet
Date: Mon Oct  6 05:50:02 2014
New Revision: 26163

URL: http://svn.gna.org/viewcvs/relax?rev=26163&view=rev
Log:
Inserted some testing lines for making a dx_map, either global clustered or 
as a free spin.

There is a big difference which dx map you get.

It illustrates beautiful, the effect of clustering things together.

Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() 
does not calculate chi2 value for clustered residues.

Modified:
    trunk/test_suite/system_tests/relax_disp.py

Modified: trunk/test_suite/system_tests/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/relax_disp.py?rev=26163&r1=26162&r2=26163&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Mon Oct  6 05:50:02 2014
@@ -3002,10 +3002,6 @@
         # Read data.
         self.interpreter.results.read(prev_data_path + sep + 
'FT_-_CR72_-_min_-_128_-_free_spins')
 
-        # Define temporary folder.
-        result_dir = self.tmpdir
-        #result_dir = None
-
         # Get residue of interest.
         cur_spin_id = ":%i@%s"%(52, 'N')
         cur_spin_id_str = cur_spin_id .replace('#', '_').replace(':', 
'_').replace('@', '_')
@@ -3017,6 +3013,7 @@
         pre_chi2 = cur_spin.chi2
 
         # Then do a local minimisation.
+        #self.interpreter.select.spin(":%i@%s"%(2, 'N'))
         self.interpreter.minimise.calculate()
 
         # Get the chi2 value after calculation.
@@ -3076,6 +3073,16 @@
                         line_chi2 = line
                     # Add to line counter.
                     line += 1
+
+        # Define temporary folder.
+        result_dir = self.tmpdir
+
+        # For testing.
+        #result_dir = None
+        #lower = None
+        #upper = None
+        #self.interpreter.relax_disp.cluster(cluster_id='free spins', 
spin_id=cur_spin_id)
+
 
         # Then do the map.
         self.interpreter.dx.map(params=dx_params, map_type='Iso3D', 
spin_id=cur_spin_id, inc=dx_inc, lower=lower, upper=upper, axis_incs=10, 
file_prefix=file_name_map, dir=result_dir, point=dx_point_clustered_min, 
point_file=file_name_point)