def setUp(self):
self.addTypeEqualityFunc(Bond, partial(compare_bonds, testcase=self))
self.particle_list = create_particles(restrict=self.supported_cuba())
self.container = self.container_factory("foo")
self.container.add_particles(self.particle_list)
self.bond_list = create_bonds(restrict=self.supported_cuba(), particles=self.particle_list)
self.ids = self.container.add_bonds(self.bond_list)
def setUp(self):
self.addTypeEqualityFunc(Particle, partial(compare_particles, testcase=self))
self.maxDiff = None
self.particle_list = create_particles(restrict=self.supported_cuba())
self.particle_list[0].uid = uuid.uuid4()
self.container = self.container_factory("foo")
self.ids = self.container.add_particles(self.particle_list)
def test_create_particles(self):
particles = create_particles(n=10)
self.assertEqual(len(particles), 10)
for index, particle in enumerate(particles):
self.assertIsInstance(particle, Particle)
self.assertIsNone(particle.uid)
self.assertEqual(
particle.coordinates, (index, index*10, index*100))
compare_data_containers(
particle.data, create_data_container(constant=index),
testcase=self)
def test_create_particles(self):
particles = create_particles(n=10)
self.assertEqual(len(particles), 10)
for index, particle in enumerate(particles):
self.assertIsInstance(particle, Particle)
self.assertIsNone(particle.uid)
self.assertEqual(particle.coordinates,
(index, index * 10, index * 100))
compare_data_containers(particle.data,
create_data_container(constant=index),
testcase=self)
def test_create_bonds_with_particles(self):
n = 7
particles = create_particles(n=100)
for particle in particles:
particle.uid = uuid.uuid4()
bonds = create_bonds(n=n, particles=particles)
uids = set()
self.assertEqual(len(bonds), n)
for index, bond in enumerate(bonds):
self.assertIsInstance(bond, Bond)
compare_data_containers(
bond.data, create_data_container(constant=index),
testcase=self)
self.assertEqual(len(bond.particles), n)
uids.update(bond.particles)
self.assertLessEqual(len(uids), n**2)
def test_create_bonds_with_particles(self):
n = 7
particles = create_particles(n=100)
for particle in particles:
particle.uid = uuid.uuid4()
bonds = create_bonds(n=n, particles=particles)
uids = set()
self.assertEqual(len(bonds), n)
for index, bond in enumerate(bonds):
self.assertIsInstance(bond, Bond)
compare_data_containers(bond.data,
create_data_container(constant=index),
testcase=self)
self.assertEqual(len(bond.particles), n)
uids.update(bond.particles)
self.assertLessEqual(len(uids), n**2)
def test_exception_when_update_multiple_particles_when_wrong_id(self):
# given
container = self.container
particles = create_particles()
# then
with self.assertRaises(ValueError):
# when
container.update_particles(particles)
# given
particles = create_particles_with_id()
# then
with self.assertRaises(ValueError):
# when
container.update_particles(particles)
def setUp(self):
self.configurator = MDExampleConfigurator()
self.wrapper = LammpsWrapper(use_internal_interface=True)
self.configurator.configure_wrapper(self.wrapper)
# Instead of calling CheckManipulatingParticles.setUp(self), we do the
# same steps and also ensure the created particles have a data with
# correct attributes (and values) for MD. Specifically, we use
# a correct material uid.
self.addTypeEqualityFunc(
Particle, partial(compare_particles, testcase=self))
self.particle_list = create_particles(restrict=self.supported_cuba())
material = self.configurator.materials[0]
for p in self.particle_list:
p.data[CUBA.MATERIAL_TYPE] = material.uid
self.container = self.container_factory('foo')
self.ids = self.container.add(self.particle_list)