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List:       relax-devel
Subject:    Re: r13169 - /branches/xyz/test_suite/system_tests/structure.py
From:       "Edward d'Auvergne" <edward () domain ! hid>
Date:       2011-06-22 15:57:00
Message-ID: BANLkTimnEneq0UGjVNg+=qiZ_PSquJe1JA () mail ! gmail ! com
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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@domain.hid> 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@domain.hid')
> +        self.interpreter.structure.load_spins('#Indol_test_mol1@3')
> self.assertEqual(count_spins(), 1)
> 
> # Try loading a few protons.
> 
> 
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