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, <[email protected]> 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. > > > _______________________________________________ > relax (http://nmr-relax.com) > > This is the relax-commits mailing list > [email protected] > > To unsubscribe from this list, get a password > reminder, or change your subscription options, > visit the list information page at > https://mail.gna.org/listinfo/relax-commits > _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
