Author: bugman
Date: Fri Aug 2 20:56:54 2013
New Revision: 20510
URL: http://svn.gna.org/viewcvs/relax?rev=20510&view=rev
Log:
Added system test for reading of a multi column formatted NMRPipe seriesTab
file.
Progress sr #3043: (https://gna.org/support/index.php?3043) - support for
NMRPipe seriesTab format *.ser.
Generated the reference data in Excell, for the system test.
The spectrum ID's are auto generated by supplying the keyword
spectrum_id='auto'.
The first few tests was matched against integers rather than floats. Adding
'.0' to the end of each number.
Spaces added after the commas in the self.assertAlmostEqual() calls.
The 2to3 conversion program (for Python 2 to Python 3 conversion) highlights
this issue.
Troels E. Linnet provided this patch. Commit by: tlinset _aaattt_
gmail_dot_com
Signed-off-by: Edward d'Auvergne <edward@xxxxxxxxxxxxx>
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=20510&r1=20509&r2=20510&view=diff
==============================================================================
--- trunk/test_suite/system_tests/peak_lists.py (original)
+++ trunk/test_suite/system_tests/peak_lists.py Fri Aug 2 20:56:54 2013
@@ -223,6 +223,77 @@
self.assertEqual(cdp.mol[0].res[0].spin[0].intensities['test'],
+1.851056e+06)
self.assertEqual(cdp.mol[0].res[1].spin[0].intensities['test'],
+3.224387e+05)
self.assertEqual(cdp.mol[0].res[2].spin[0].intensities['test'],
+1.479366e+06)
+
+
+ def test_read_peak_list_NMRPipe_seriesTab_multi(self):
+ """Test the reading of an NMRPipe seriesTab peak list."""
+
+ # Create the sequence data, and name the spins.
+ self.interpreter.residue.create(res_num = 2)
+ self.interpreter.spin.name(name='N', spin_id=':2')
+ self.interpreter.residue.create(res_num = 3)
+ self.interpreter.spin.name(name='N', spin_id=':3')
+ self.interpreter.residue.create(res_num = 4)
+ self.interpreter.spin.name(name='N', spin_id=':4')
+ self.interpreter.residue.create(res_num = 5)
+ self.interpreter.spin.name(name='N', spin_id=':5')
+ self.interpreter.residue.create(res_num = 6)
+ self.interpreter.spin.name(name='N', spin_id=':6')
+
+ # Read the peak list for heteronuc=N and proton=H.
+
self.interpreter.spectrum.read_intensities(file="seriesTab_multi.ser",
dir=status.install_path +
sep+'test_suite'+sep+'shared_data'+sep+'peak_lists', spectrum_id='auto',
int_method='point sum')
+
+ # Test the data.
+
self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].intensities['Z_A0'],
1179448.0)
+
self.assertAlmostEqual(cdp.mol[0].res[1].spin[0].intensities['Z_A0'],
4407306.0)
+
self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].intensities['Z_A0'],
3480382.0)
+
self.assertAlmostEqual(cdp.mol[0].res[3].spin[0].intensities['Z_A0'],
4306408.0)
+
self.assertAlmostEqual(cdp.mol[0].res[4].spin[0].intensities['Z_A0'],
3454030.0)
+
self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].intensities['Z_A1'],
1411799.256)
+
self.assertAlmostEqual(cdp.mol[0].res[1].spin[0].intensities['Z_A1'],
5263645.5558)
+
self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].intensities['Z_A1'],
4159404.5282)
+
self.assertAlmostEqual(cdp.mol[0].res[3].spin[0].intensities['Z_A1'],
5147018.8416)
+
self.assertAlmostEqual(cdp.mol[0].res[4].spin[0].intensities['Z_A1'],
4132401.492)
+
self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].intensities['Z_A2'],
1411209.532)
+
self.assertAlmostEqual(cdp.mol[0].res[1].spin[0].intensities['Z_A2'],
5262764.0946)
+
self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].intensities['Z_A2'],
4159404.5282)
+
self.assertAlmostEqual(cdp.mol[0].res[3].spin[0].intensities['Z_A2'],
5147018.8416)
+
self.assertAlmostEqual(cdp.mol[0].res[4].spin[0].intensities['Z_A2'],
4133092.298)
+
self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].intensities['Z_A3'],
1408496.8016)
+
self.assertAlmostEqual(cdp.mol[0].res[1].spin[0].intensities['Z_A3'],
5264527.017)
+
self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].intensities['Z_A3'],
4162536.872)
+
self.assertAlmostEqual(cdp.mol[0].res[3].spin[0].intensities['Z_A3'],
5146588.2008)
+
self.assertAlmostEqual(cdp.mol[0].res[4].spin[0].intensities['Z_A3'],
4134128.507)
+
self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].intensities['Z_A4'],
1411327.4768)
+
self.assertAlmostEqual(cdp.mol[0].res[1].spin[0].intensities['Z_A4'],
5258797.5192)
+
self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].intensities['Z_A4'],
4163232.9484)
+
self.assertAlmostEqual(cdp.mol[0].res[3].spin[0].intensities['Z_A4'],
5162952.5512)
+
self.assertAlmostEqual(cdp.mol[0].res[4].spin[0].intensities['Z_A4'],
4119966.984)
+
self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].intensities['Z_A5'],
1414040.2072)
+
self.assertAlmostEqual(cdp.mol[0].res[1].spin[0].intensities['Z_A5'],
5275104.5514)
+
self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].intensities['Z_A5'],
4150703.5732)
+
self.assertAlmostEqual(cdp.mol[0].res[3].spin[0].intensities['Z_A5'],
5151755.8904)
+
self.assertAlmostEqual(cdp.mol[0].res[4].spin[0].intensities['Z_A5'],
4128947.462)
+
self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].intensities['Z_A6'],
1406727.6296)
+
self.assertAlmostEqual(cdp.mol[0].res[1].spin[0].intensities['Z_A6'],
5265849.2088)
+
self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].intensities['Z_A6'],
4158360.4136)
+
self.assertAlmostEqual(cdp.mol[0].res[3].spin[0].intensities['Z_A6'],
5149172.0456)
+
self.assertAlmostEqual(cdp.mol[0].res[4].spin[0].intensities['Z_A6'],
4130674.477)
+
self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].intensities['Z_A7'],
1415691.4344)
+
self.assertAlmostEqual(cdp.mol[0].res[1].spin[0].intensities['Z_A7'],
5267171.4006)
+
self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].intensities['Z_A7'],
4144438.8856)
+
self.assertAlmostEqual(cdp.mol[0].res[3].spin[0].intensities['Z_A7'],
5137114.1032)
+
self.assertAlmostEqual(cdp.mol[0].res[4].spin[0].intensities['Z_A7'],
4127911.253)
+
self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].intensities['Z_A8'],
1401184.224)
+
self.assertAlmostEqual(cdp.mol[0].res[1].spin[0].intensities['Z_A8'],
5264527.017)
+
self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].intensities['Z_A8'],
4149659.4586)
+
self.assertAlmostEqual(cdp.mol[0].res[3].spin[0].intensities['Z_A8'],
5144004.356)
+
self.assertAlmostEqual(cdp.mol[0].res[4].spin[0].intensities['Z_A8'],
4133783.104)
+
self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].intensities['Z_A9'],
1415573.4896)
+
self.assertAlmostEqual(cdp.mol[0].res[1].spin[0].intensities['Z_A9'],
5261882.6334)
+
self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].intensities['Z_A9'],
4138870.2744)
+
self.assertAlmostEqual(cdp.mol[0].res[3].spin[0].intensities['Z_A9'],
5123764.2384)
+
self.assertAlmostEqual(cdp.mol[0].res[4].spin[0].intensities['Z_A9'],
4128602.059)
def test_read_peak_list_sparky(self):
r20510 - /trunk/test_suite/system_tests/peak_lists.py