def test_Molecule_repr_is_implemented(self):
m = core.Molecule('AMMONIA')
m.add(core.Atom(1, "N", 0.257, -0.363, 0.0))
m.add(core.Atom(2, "H", 0.257, 0.727, 0.0))
m.add(core.Atom(3, "H", 0.771, -0.727, 0.890))
m.add(core.Atom(4, "H", 0.771, -0.727, -0.890))
assert repr(m) == ('Molecule("AMMONIA", '
'(Atom(1, "N", 0.257, -0.363, 0.0), '
'Atom(2, "H", 0.257, 0.727, 0.0), '
'Atom(3, "H", 0.771, -0.727, 0.89), '
'Atom(4, "H", 0.771, -0.727, -0.89)))')
def test_Molecule_str_is_implemented(self):
m = core.Molecule('AMMONIA')
m.add(core.Atom(1, "N", 0.257, -0.363, 0.0))
m.add(core.Atom(2, "H", 0.257, 0.727, 0.0))
m.add(core.Atom(3, "H", 0.771, -0.727, 0.890))
m.add(core.Atom(4, "H", 0.771, -0.727, -0.890))
assert str(m) == ('(AMMONIA, '
'((N, 0.257, -0.363, 0.0), '
'(H, 0.257, 0.727, 0.0), '
'(H, 0.771, -0.727, 0.89), '
'(H, 0.771, -0.727, -0.89)))')
def partition(n, coll):
_x_, _r_, recur, _zz_ = None, None, None, std.Atom("!")
###
def _f_(ret, arg):
if notEmpty(arg[0]): ret.append(arg[0])
return ret if 0 == count(arg[1]) else recur(ret, splitSeq(arg[1], n))
_r_ = _f_
def _loop(*xs):
nonlocal _x_, _r_, _zz_
_x_ = xs
if not (_r_ is _zz_):
_r_ = _zz_
while _r_ is _zz_:
_r_ = _f_(*_x_)
return _r_
return _zz_
recur = _loop
if isSequential(coll):
return recur(toPair(), splitSeq(coll, n))
elif not coll:
return toPair()
else:
throwE(f"Cannot partition with: {rtti(coll)}")
def test_Atom_init_is_implemented(self):
atom = core.Atom(1, 2, 3, 4, 5)
assert atom.number == 1
assert atom.center == (3, 4, 5)
assert atom.symbol == 2
def test_add_is_implemented(self):
atom = core.Atom(1, 'N', 0.257, -0.363, 0.000)
m = core.Molecule('AMMONIA')
m.add(atom)
assert m.atoms == [atom]
def test_Atom_translate_is_implemented(self):
atom = core.Atom(1, 2, 3, 4, 5)
atom.translate(1, 2, 3)
assert atom.center == (4, 6, 8)
def test_Atom_repr_is_implemented(self):
atom = core.Atom(1, 2, 3, 4, 5)
assert repr(atom) == 'Atom(1, "2", 3, 4, 5)'
def test_Atom_str_is_implemented(self):
atom = core.Atom(1, 2, 3, 4, 5)
assert str(atom) == '(2, 3, 4, 5)'