The function of the test_read_xyz_internal1() is generated.
Following is the patch after running svn diff > patch.
Index: structure.py
===================================================================
--- structure.py (revision 12899)
+++ structure.py (working copy)
@@ -633,3 +633,31 @@
self.assertEqual(mol.file_path, paths[i][j])
self.assertEqual(mol.file_model, models[i][j])
self.assertEqual(mol.file_mol_num, 1)
+
+
+ def test_read_xyz_internal1(self):
+ """Load the 'Indol_test.xyz' XYZ file (using the internal
structural object XYZ reader)."""
+
+ # Path of the files.
+ path = status.install_path + sep+'test_suite'+sep
+'shared_data'+sep+'structures'
+
+ # Read the PDB.
+ self.interpreter.structure.read_pdb(file='Indol_test.xyz',
dir=path, parser='internal')
+
+ # Test the molecule name.
+ self.assertEqual(cdp.structure.structural_data[0].mol
[0].mol_name, '1F35_N_H_molmol_mol1')
+
+ # Load a single atom and test it.
+ self.interpreter.structure.load_spins
('#1F35_N_H_molmol_mol1:3@N')
+ self.assertEqual(count_spins(), 1)
+
+ # Try loading a few protons.
+ self.interpreter.structure.load_spins('@*H*')
+
+ # And now all the rest of the atoms.
+ self.interpreter.structure.load_spins()
+
+ # Extract a N-Ca vector.
+ self.interpreter.structure.vectors('CA',
spin_id='#1F35_N_H_molmol_mol1:3@N')
+ print((cdp.mol[0].res[0].spin[0]))
+ self.assert_(hasattr(cdp.mol[0].res[0].spin[0], 'bond_vect'))
~
~
~
Best,
Han
On Jun 9, 2011, at 5:25 PM, Edward d'Auvergne wrote:
Cheers. I have added the file to the repository. And I have
performed an:
$ svnmerge.py merge
on your branch, so it should be up to date.
Regards,
Edward
On 9 June 2011 17:15, Han Sun <[email protected]> wrote:
Hi,
the test xyz-file 'Indol_test.xyz' will be in the directory:
xyz/test_suite/shared_data/structures.
Han
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