def test_position_access():
pos_a = numpy.array([0.0, 1.0, 2.0])
pos_b = numpy.array([1.0, 2.0, 3.0])
a = scine.AtomCollection(2)
a.positions = [pos_a, pos_b]
assert numpy.array_equal(a.get_position(0), pos_a)
assert numpy.array_equal(a.get_position(1), pos_b)
def test_sequence_functions():
a = scine.AtomCollection(3)
a.elements = [
scine.ElementType.F, scine.ElementType.Ca, scine.ElementType.Br
]
element_symbol_strings = ",".join([str(atom.element) for atom in a])
assert element_symbol_strings == "F,Ca,Br"
def test_vector_functions():
a = scine.AtomCollection()
assert a.size() == 0
a.push_back(scine.Atom(scine.ElementType.P))
a.push_back(scine.Atom(scine.ElementType.N))
assert a.size() == 2
a.clear()
assert a.size() == 0
a.resize(2)
assert a.size() == 2
def test_element_access():
a = scine.AtomCollection(2)
a.elements = [scine.ElementType.H, scine.ElementType.F]
a.set_element(0, scine.ElementType.Ca)
assert a.get_element(0) == scine.ElementType.Ca
assert a.get_element(1) == scine.ElementType.F
def test_size_constructor():
a = scine.AtomCollection(4)
assert a.size() == 4