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List:       relax-devel
Subject:    Re: r13239 - /branches/xyz/test_suite/system_tests/structure.py
From:       "Edward d'Auvergne" <edward () domain ! hid>
Date:       2011-06-27 13:27:02
Message-ID: BANLkTim76WJEqhPk81E=ds2f1_aXHV9KZw () domain ! hid
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Hi Han,

You have to be careful when committing that only the change you want
goes in.  I make that mistake from time to time too.  Good that you
picked it up though.

Regards,

Edward



On 27 June 2011 15:21,  <hasu@domain.hid> wrote:
> Author: han87
> Date: Mon Jun 27 15:21:31 2011
> New Revision: 13239
> 
> URL: http://svn.gna.org/viewcvs/relax?rev=13239&view=rev
> Log:
> Adding code for checking the atomic positions in the system test \
> test_read_xyz_internal2() 
> Code for checking the atomic position (x, y and z) of the last spin was added in \
> the system test test_read_xyz_internal2(). 
> 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=13239&r1=13238&r2=13239&view=diff
>  ==============================================================================
> --- branches/xyz/test_suite/system_tests/structure.py (original)
> +++ branches/xyz/test_suite/system_tests/structure.py Mon Jun 27 15:21:31 2011
> @@ -665,6 +665,20 @@
> self.interpreter.structure.load_spins('#SSS-cluster4-new-test_mol1@domain.hid')
> self.assertEqual(count_spins(), 1)
> 
> +        # Test the spin coordinates.
> +        mol = cdp.structure.structural_data[0].mol[0]
> +        last_spin_x=[]
> +        last_spin_y=[]
> +        last_spin_z=[]
> +        for i in xrange(len(mol.atom_num)):
> +            last_spin_x.append(mol.x[i])
> +            last_spin_y.append(mol.y[i])
> +            last_spin_z.append(mol.z[i])
> +
> +        self.assertEqual(last_spin_x[160], -9.947)
> +        self.assertEqual(last_spin_y[160], -6.062)
> +        self.assertEqual(last_spin_z[160], 11.682)
> +
> # Try loading a few protons.
> #self.interpreter.structure.load_spins('@H')
> 
> 
> 
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