def test_iter_pdb():
"""Tests that pdb files with multiple frames are read correctly."""
with open(local("test.pos_0.pdb"), "r") as f:
for num, (atoms, cell) in enumerate(io_pdb.iter_pdb(f)):
assert(len(atoms) == 3)
assert_equal(pos*(num+1), atoms.q)
def test_print_xyz():
"""Tests that xyz files are printed correctly."""
with open(local("test.pos_0.pdb"), "r") as f:
with open(local("test.pos_1.pdb"), "w") as out:
for num, (atoms, cell) in enumerate(io_pdb.iter_pdb(f)):
assert(len(atoms) == 3)
assert_equal(pos*(num+1), atoms.q)
io_pdb.print_pdb(atoms, Cell(h=np.identity(3, float)), filedesc=out)
assert(filecmp.cmp(local("test.pos_0.pdb"), local("test.pos_1.pdb")))
os.unlink(local("test.pos_1.pdb"))
