def test_write_cif_PIYZAZ():
"""
Tests writing cif formatted molecule file
File comparison tests are OS dependent, they should only work in UNIX but not Windows.
"""
piyzaz = Molecule(atoms=piyzaz_atoms, coordinates=piyzaz_coors)
test_file = os.path.join(os.path.abspath(os.path.dirname(__file__)), 'piyzaz_test.cif')
piyzaz.write(test_file, cell=piyzaz_cell_parameters, header='piyzaz')
assert filecmp.cmp(piyzaz_cif, test_file)
os.remove(test_file)
def test_write_pdb_benzene_molecule_with_bonds():
"""
Tests writing pdb formatted molecule file with bonds.
File comparison tests are OS dependent, they should only work in UNIX but not Windows.
"""
benzene = Molecule(atoms=benzene_atoms, coordinates=benzene_coors)
test_file = os.path.join(os.path.abspath(os.path.dirname(__file__)), 'benzene_bonds_test.pdb')
benzene.write(test_file, bonds=True, header='benzene')
assert filecmp.cmp(benzene_bonds_pdb, test_file)
os.remove(test_file)
def test_write_xyz_benzene_molecule():
"""
Tests reading xyz formatted molecule file.
File comparison tests are OS dependent, they should only work in UNIX but not Windows.
"""
benzene = Molecule(atoms=benzene_atoms, coordinates=benzene_coors)
test_file = os.path.join(os.path.abspath(os.path.dirname(__file__)),
'benzene_test.xyz')
benzene.write(test_file, header='benzene')
assert filecmp.cmp(benzene_xyz, test_file)
os.remove(test_file)