def test_replace1():
# Add new atoms to the set
atom = Atoms(['C'] * 10 + ['B'] * 2)
atom[range(1, 4)] = Atom('Au', [-1] * 2)
assert atom[0] == Atom('C')
for i in range(1, 4):
assert atom[i] != Atom('Au')
assert atom[i] == Atom('Au', [-1] * 2)
assert atom[4] != Atom('Au')
assert atom[4] != Atom('Au', [-1] * 2)
assert len(atom.atom) == 3
atom.replace(atom[0], Atom('C', [-1] * 2))
assert atom[0] == Atom('C', [-1] * 2)
assert len(atom.atom) == 3
assert atom[0] == Atom('C', [-1] * 2)
for i in range(4, 10):
assert atom[i] == Atom('C', [-1] * 2)
for i in range(1, 4):
assert atom[i] == Atom('Au', [-1] * 2)
for i in range(10, 12):
assert atom[i] == Atom('B')
def test_replace2():
# Add new atoms to the set
atom = Atoms(['C'] * 10 + ['B'] * 2)
atom.replace(range(1, 4), Atom('Au', [-1] * 2))
assert atom[0] == Atom('C')
for i in range(1, 4):
assert atom[i] != Atom('Au')
assert atom[i] == Atom('Au', [-1] * 2)
assert atom[4] != Atom('Au')
assert atom[4] != Atom('Au', [-1] * 2)
assert len(atom.atom) == 3
# Second replace call (equivalent to replace_atom)
atom.replace(atom[0], Atom('C', [-1] * 2))
assert atom[0] == Atom('C', [-1] * 2)
assert len(atom.atom) == 3
assert atom[0] == Atom('C', [-1] * 2)
for i in range(4, 10):
assert atom[i] == Atom('C', [-1] * 2)
for i in range(1, 4):
assert atom[i] == Atom('Au', [-1] * 2)
for i in range(10, 12):
assert atom[i] == Atom('B')
