def testPdbToS2ESampleDict(self):
""" Check the utility that converts a pdb file to an s2e sample dict.
"""
# Setup path to pdb file.
pdb_path = generateTestFilePath("2nip.pdb")
# Attempt to load it.
return_dict = IOUtilities._pdbToS2ESampleDict(pdb_path)
# Check that return type is a dict.
self.assertIsInstance( return_dict, dict )
# Check items on dict.
self.assertIsInstance( return_dict['Z'], numpy.ndarray )
self.assertIsInstance( return_dict['r'], numpy.ndarray )
self.assertIsInstance( return_dict['selZ'], dict )
self.assertIsInstance( return_dict['N'], int )
self.assertEqual( return_dict['Z'].shape, (4728,) )
self.assertEqual( return_dict['r'].shape, (4728,3) )
