class PoscarTestCase( unittest.TestCase ):
def setUp( self ):
self.poscar = Poscar()
self.poscar.title = "Title"
self.poscar.scaling = 1.0
self.poscar.cell = Mock( spec=Cell )
self.poscar.cell.matrix = np.identity( 3 )
self.poscar.atoms = [ 'A' ]
self.poscar.atom_numbers = [ 1 ]
self.poscar.coordinate_type = 'Direct'
self.poscar.coordinates = np.array( [ [ 0.0, 0.0, 0.0 ] ] )
self.poscar.selective_dynamics = False
def test_stoichiometry( self ):
poscar = Poscar()
poscar.atoms = [ 'A', 'B', 'C' ]
poscar.atom_numbers = [ 1, 2, 3 ]
self.assertEqual( poscar.stoichiometry, Counter( { 'A': 1, 'B': 2, 'C': 3 } ) )
@patch('sys.stdout', new_callable=StringIO)
def test_output_header( self, mock_stdout ):
self.poscar.output_header()
expected_header_string = ("Title\n"
"1.0\n"
" 1.0000000000 0.0000000000 0.0000000000\n"
" 0.0000000000 1.0000000000 0.0000000000\n"
" 0.0000000000 0.0000000000 1.0000000000\n"
"A\n"
"1\n"
"Direct\n")
self.assertEqual( mock_stdout.getvalue(), expected_header_string )
