r12175 - in /1.3/test_suite/system_tests: relax_fit.py scripts/relax_fit.py -- January 10, 2011 - 15:07

Author: bugman
Date: Mon Jan 10 15:07:29 2011
New Revision: 12175

URL: http://svn.gna.org/viewcvs/relax?rev=12175&view=rev
Log:
Implemented a system test to catch a bug in the use of volumes for relaxation 
curve-fitting.

This bug was identified by Maddy Strickland <M.Strickland att bristol dott ac 
dot uk> in the post
Message-id: <55870.137.222.43.71.1294412799.squirrel@xxxxxxxxxxxxxxxxxx>
https://mail.gna.org/public/relax-users/2011-01/msg00007.html.


Modified:
    1.3/test_suite/system_tests/relax_fit.py
    1.3/test_suite/system_tests/scripts/relax_fit.py

Modified: 1.3/test_suite/system_tests/relax_fit.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/relax_fit.py?rev=12175&r1=12174&r2=12175&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/relax_fit.py (original)
+++ 1.3/test_suite/system_tests/relax_fit.py Mon Jan 10 15:07:29 2011
@@ -59,37 +59,8 @@
         ds.__reset__()
 
 
-    def test_bug_12670_12679(self):
-        """Test the relaxation curve fitting, replicating bug #12670 and bug 
#12679."""
-
-        # Execute the script.
-        self.interpreter.run(script_file=status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'1UBQ_relax_fit.py')
-
-        # Open the intensities.agr file.
-        file = open(ds.tmpdir + sep + 'intensities.agr')
-        lines = file.readlines()
-        file.close()
-
-        # Loop over all lines.
-        for i in xrange(len(lines)):
-            # Find the "@target G0.S0" line.
-            if search('@target', lines[i]):
-                index = i + 2
-
-            # Split up the lines.
-            lines[i] = split(lines[i])
-
-        # Check some of the Grace data.
-        self.assertEqual(len(lines[index]), 2)
-        self.assertEqual(lines[index][0], '0.004')
-        self.assertEqual(lines[index][1], '487178.0')
-
-
-    def test_curve_fitting(self):
-        """Test the relaxation curve fitting C modules."""
-
-        # Execute the script.
-        self.interpreter.run(script_file=status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'relax_fit.py')
+    def check_curve_fitting(self):
+        """Check the results of the curve-fitting."""
 
         # Data.
         relax_times = [0.0176, 0.0176, 0.0352, 0.0704, 0.0704, 0.1056, 
0.1584, 0.1584, 0.1936, 0.1936]
@@ -123,6 +94,58 @@
             i = i + 1
             if i >= 12:
                 break
+
+
+    def test_bug_12670_12679(self):
+        """Test the relaxation curve fitting, replicating bug #12670 and bug 
#12679."""
+
+        # Execute the script.
+        self.interpreter.run(script_file=status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'1UBQ_relax_fit.py')
+
+        # Open the intensities.agr file.
+        file = open(ds.tmpdir + sep + 'intensities.agr')
+        lines = file.readlines()
+        file.close()
+
+        # Loop over all lines.
+        for i in xrange(len(lines)):
+            # Find the "@target G0.S0" line.
+            if search('@target', lines[i]):
+                index = i + 2
+
+            # Split up the lines.
+            lines[i] = split(lines[i])
+
+        # Check some of the Grace data.
+        self.assertEqual(len(lines[index]), 2)
+        self.assertEqual(lines[index][0], '0.004')
+        self.assertEqual(lines[index][1], '487178.0')
+
+
+    def test_curve_fitting_height(self):
+        """Test the relaxation curve fitting C modules."""
+
+        # The intensity type.
+        ds.int_type = 'height'
+
+        # Execute the script.
+        self.interpreter.run(script_file=status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'relax_fit.py')
+
+        # Check the curve-fitting results.
+        self.check_curve_fitting()
+
+
+    def test_curve_fitting_volume(self):
+        """Test the relaxation curve fitting C modules."""
+
+        # The intensity type.
+        ds.int_type = 'volume'
+
+        # Execute the script.
+        self.interpreter.run(script_file=status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'relax_fit.py')
+
+        # Check the curve-fitting results.
+        self.check_curve_fitting()
 
 
     def test_read_sparky(self):

Modified: 1.3/test_suite/system_tests/scripts/relax_fit.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/relax_fit.py?rev=12175&r1=12174&r2=12175&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/relax_fit.py (original)
+++ 1.3/test_suite/system_tests/scripts/relax_fit.py Mon Jan 10 15:07:29 2011
@@ -5,7 +5,13 @@
 import sys
 
 # relax module imports.
+from data import Relax_data_store; ds = Relax_data_store()
 from status import Status; status = Status()
+
+
+# Missing intensity type (allow this script to run outside of the system 
test framework).
+if not hasattr(ds, 'int_type'):
+    ds.int_type = 'height'
 
 
 # Create the data pipe.
@@ -51,7 +57,7 @@
 # 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')
+    spectrum.read_intensities(file=names[i]+'.list', dir=data_path, 
spectrum_id=names[i], int_method=ds.int_type)
 
     # Set the relaxation times.
     relax_fit.relax_time(time=times[i], spectrum_id=names[i])