def test_get_coordinate(self):
""" ABCLattice.get_coordinate is the same for all lattices, therefore
tested only once.
"""
default = make_triclinic_lattice(
'Lattice3', (0.2, 0.4, 0.9), (0.8, 0.4, 0.5), (5, 10, 15),
(-2.0, 0.0, 1.0))
container = self.container_factory(
default.name, default.primitive_cell, default.size,
default.origin)
p1 = default.primitive_cell.p1
p2 = default.primitive_cell.p2
p3 = default.primitive_cell.p3
x, y, z = numpy.meshgrid(range(
default.size[0]), range(default.size[1]), range(default.size[2]))
indexes = zip(x.flat, y.flat, z.flat)
expected = zip(x.ravel()*p1[0] + y.ravel()*p2[0] + z.ravel()*p3[0] +
default.origin[0], x.ravel()*p1[1] + y.ravel()*p2[1] +
z.ravel()*p3[1] + default.origin[1], x.ravel()*p1[2] +
y.ravel()*p2[2] + z.ravel()*p3[2] + default.origin[2])
for i, index in enumerate(indexes):
assert_array_almost_equal(container.get_coordinate(index),
expected[i])
def test_make_triclinic_lattice(self):
lattice = make_triclinic_lattice('Lattice13', (self.a, self.b, self.c),
(self.alpha, self.beta, self.gamma),
(4, 5, 6))
self.assertIsInstance(lattice, Lattice)
self.assertEqual(lattice.name, 'Lattice13')
self.assertEqual(lattice.primitive_cell.bravais_lattice,
BravaisLattice.TRICLINIC)
assert_array_equal(lattice.size, (4, 5, 6))
assert_array_equal(lattice.origin, (0, 0, 0))
def test_make_triclinic_lattice(self):
lattice = make_triclinic_lattice(
'Lattice13', (self.a, self.b, self.c),
(self.alpha, self.beta, self.gamma), (4, 5, 6))
self.assertIsInstance(lattice, Lattice)
self.assertEqual(lattice.name, 'Lattice13')
self.assertEqual(lattice.primitive_cell.bravais_lattice,
BravaisLattice.TRICLINIC)
assert_array_equal(lattice.size, (4, 5, 6))
assert_array_equal(lattice.origin, (0, 0, 0))
