Hi,
That looks more like the right notation for a small molecule. It
would be good to check that the atomic position is correct in the end
for these tests.
Regards,
Edward
On 22 June 2011 17:23, <hasu@xxxxxxxxxxxxxxxxx> wrote:
Author: han87
Date: Wed Jun 22 17:23:16 2011
New Revision: 13169
URL: http://svn.gna.org/viewcvs/relax?rev=13169&view=rev
Log:
Debugging the system test 'test_read_xyz_internal1()'.
In the system test 'test_read_xyz_internal1()' the molecule name and the
spin name were changed.
Modified:
branches/xyz/test_suite/system_tests/structure.py
Modified: branches/xyz/test_suite/system_tests/structure.py
URL:
http://svn.gna.org/viewcvs/relax/branches/xyz/test_suite/system_tests/structure.py?rev=13169&r1=13168&r2=13169&view=diff
==============================================================================
--- branches/xyz/test_suite/system_tests/structure.py (original)
+++ branches/xyz/test_suite/system_tests/structure.py Wed Jun 22 17:23:16
2011
@@ -636,10 +636,10 @@
self.interpreter.structure.read_xyz(file='Indol_test.xyz', dir=path)
# Test the molecule name.
- self.assertEqual(cdp.structure.structural_data[0].mol[0].mol_name,
'1-Indolizinyl')
+ self.assertEqual(cdp.structure.structural_data[0].mol[0].mol_name,
'Indol_test_mol1')
# Load a single atom and test it.
- self.interpreter.structure.load_spins('1-Indolizinyl:3@C')
+ self.interpreter.structure.load_spins('#Indol_test_mol1@3')
self.assertEqual(count_spins(), 1)
# Try loading a few protons.
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Re: r13169 - /branches/xyz/test_suite/system_tests/structure.py