r21841 - /trunk/test_suite/system_tests/peak_lists.py -- December 06, 2013 - 16:46

Author: tlinnet
Date: Fri Dec  6 16:46:38 2013
New Revision: 21841

URL: http://svn.gna.org/viewcvs/relax?rev=21841&view=rev
Log:
Added system test for reading CcpNmr Analysis exported sparky file

Work in progress for Support Request #3044, 
(https://gna.org/support/index.php?3044) - Load spins from SPARKY list.

Modified:
    trunk/test_suite/system_tests/peak_lists.py

Modified: trunk/test_suite/system_tests/peak_lists.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/peak_lists.py?rev=21841&r1=21840&r2=21841&view=diff
==============================================================================
--- trunk/test_suite/system_tests/peak_lists.py (original)
+++ trunk/test_suite/system_tests/peak_lists.py Fri Dec  6 16:46:38 2013
@@ -334,6 +334,47 @@
         self.assertEqual(len(cdp.mol[0].res[5].spin), 2)
         self.assertEqual(cdp.mol[0].res[5].spin[0].num, None)
         self.assertEqual(cdp.mol[0].res[5].spin[0].name, 'N')
+
+
+    def test_read_spins_peak_list_sparky_export_ccpnmr_analysis(self):
+        """Test the reading of spins from a Sparky peak list exported from 
CcpNmr Analysis."""
+
+        # Read the spins from peak list.
+        
self.interpreter.spectrum.read_spins(file="peak_list_ccpnmr_analysis.list", 
dir=status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'peak_lists')
+
+        # Test some of the sequence.
+        self.assertEqual(len(cdp.mol), 1)
+        self.assertEqual(cdp.mol[0].name, None)
+        self.assertEqual(len(cdp.mol[0].res), 3)
+
+        # 1st residue.
+        self.assertEqual(cdp.mol[0].res[0].num, 76)
+        self.assertEqual(cdp.mol[0].res[0].name, 'L')
+        self.assertEqual(len(cdp.mol[0].res[0].spin), 1)
+        self.assertEqual(cdp.mol[0].res[0].spin[0].num, None)
+        self.assertEqual(cdp.mol[0].res[0].spin[0].name, 'N')
+
+        # 2nd residue.
+        self.assertEqual(cdp.mol[0].res[1].num, 74)
+        self.assertEqual(cdp.mol[0].res[1].name, 'T')
+        self.assertEqual(len(cdp.mol[0].res[1].spin), 1)
+        self.assertEqual(cdp.mol[0].res[1].spin[0].num, None)
+        self.assertEqual(cdp.mol[0].res[1].spin[0].name, 'N')
+
+        # 3rd residue.
+        self.assertEqual(cdp.mol[0].res[2].num, 31)
+        self.assertEqual(cdp.mol[0].res[2].name, 'T')
+        self.assertEqual(len(cdp.mol[0].res[2].spin), 1)
+        self.assertEqual(cdp.mol[0].res[2].spin[0].num, None)
+        self.assertEqual(cdp.mol[0].res[2].spin[0].name, 'N')
+
+        # Read the peak list intensity.
+        
self.interpreter.spectrum.read_intensities(file="peak_list_ccpnmr_analysis.list",
 dir=status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'peak_lists', spectrum_id='test', 
int_method='height')
+
+        # Test the data.
+        
self.assertEqual(list(cdp.mol[0].res[0].spin[0].intensities.values())[0], 
2.32E+05)
+        
self.assertEqual(list(cdp.mol[0].res[1].spin[0].intensities.values())[0], 
2.01E+05)
+        
self.assertEqual(list(cdp.mol[0].res[2].spin[0].intensities.values())[0], 
2.08E+05)
 
 
     def test_read_spins_peak_list_sparky_with_2dim_ass(self):